Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88680/Gau-25309.inp" -scrdir="/home/scan-user-1/run/88680/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25310. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6614291.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------------- [S(CH3)3]+ MOs -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.07994 1.24005 0.2654 H -0.75227 2.22139 -0.08253 H -2.09683 1.05161 -0.08379 H -1.01818 1.16776 1.35264 C -0.53466 -1.55492 0.26522 H -1.54839 -1.76152 -0.08296 H 0.13686 -2.34139 -0.08399 H -0.50344 -1.46562 1.35262 C 1.61426 0.31453 0.26547 H 2.30055 -0.45967 -0.08263 H 1.95978 1.28962 -0.08286 H 1.52077 0.29641 1.35253 S 0.0002 0.00022 -0.52097 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079937 1.240053 0.265403 2 1 0 -0.752266 2.221393 -0.082528 3 1 0 -2.096827 1.051608 -0.083793 4 1 0 -1.018181 1.167757 1.352639 5 6 0 -0.534663 -1.554924 0.265219 6 1 0 -1.548393 -1.761520 -0.082959 7 1 0 0.136857 -2.341385 -0.083989 8 1 0 -0.503441 -1.465624 1.352620 9 6 0 1.614265 0.314533 0.265470 10 1 0 2.300555 -0.459671 -0.082631 11 1 0 1.959775 1.289618 -0.082861 12 1 0 1.520767 0.296409 1.352529 13 16 0 0.000198 0.000215 -0.520974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091537 0.000000 3 H 1.091565 1.782202 0.000000 4 H 1.091386 1.800156 1.800085 0.000000 5 C 2.847669 3.798533 3.058787 2.971408 0.000000 6 H 3.057817 4.061701 2.866090 3.304956 1.091585 7 H 3.798600 4.648601 4.062234 3.963848 1.091516 8 H 2.972385 3.964298 3.307358 2.683217 1.091509 9 C 2.848738 3.059034 3.799667 2.973163 2.848291 10 H 3.799726 4.062982 4.649832 3.965165 3.059255 11 H 3.059999 2.867642 4.063578 3.308131 3.799316 12 H 2.972536 3.306302 3.964888 2.684307 2.972285 13 S 1.822711 2.385805 2.386224 2.431188 1.822810 6 7 8 9 10 6 H 0.000000 7 H 1.782221 0.000000 8 H 1.800102 1.800218 0.000000 9 C 3.799184 3.059208 2.972462 0.000000 10 H 4.063153 2.867479 3.306702 1.091586 0.000000 11 H 4.649374 4.062907 3.964769 1.091560 1.782174 12 H 3.964271 3.307076 2.683688 1.091223 1.799837 13 S 2.386148 2.385943 2.431603 1.822773 2.386479 11 12 13 11 H 0.000000 12 H 1.799871 0.000000 13 S 2.386303 2.431024 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 1.079936 -1.240054 0.265403 2 1 0 0.752264 -2.221394 -0.082528 3 1 0 2.096826 -1.051610 -0.083793 4 1 0 1.018180 -1.167758 1.352639 5 6 0 0.534665 1.554924 0.265219 6 1 0 1.548395 1.761518 -0.082959 7 1 0 -0.136855 2.341385 -0.083989 8 1 0 0.503442 1.465623 1.352620 9 6 0 -1.614265 -0.314531 0.265470 10 1 0 -2.300554 0.459674 -0.082631 11 1 0 -1.959776 -1.289616 -0.082861 12 1 0 -1.520768 -0.296408 1.352529 13 16 0 -0.000198 -0.000215 -0.520974 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9084015 5.9044002 3.6653984 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 185.9289584491 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= 4.31D-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=18960550. 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) = -517.683266307 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -- -89.16706 -10.41827 -10.41827 -10.41826 -8.22558 Alpha occ. eigenvalues -- -6.18819 -6.18819 -6.18207 -1.06901 -0.92095 Alpha occ. eigenvalues -- -0.92089 -0.81207 -0.66849 -0.66215 -0.66213 Alpha occ. eigenvalues -- -0.62224 -0.62218 -0.60271 -0.58067 -0.58055 Alpha occ. eigenvalues -- -0.51508 Alpha virt. eigenvalues -- -0.17632 -0.17617 -0.13434 -0.09934 -0.05807 Alpha virt. eigenvalues -- -0.05805 -0.05749 -0.02778 -0.02774 -0.00496 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16090 0.17615 0.17623 Alpha virt. eigenvalues -- 0.23365 0.23368 0.25264 0.37264 0.39644 Alpha virt. eigenvalues -- 0.39648 0.45541 0.48789 0.48791 0.56395 Alpha virt. eigenvalues -- 0.58584 0.59308 0.59316 0.65038 0.65043 Alpha virt. eigenvalues -- 0.65522 0.66943 0.71065 0.71066 0.71727 Alpha virt. eigenvalues -- 0.71731 0.71844 0.80385 0.80389 1.09283 Alpha virt. eigenvalues -- 1.10779 1.10803 1.21617 1.24088 1.24093 Alpha virt. eigenvalues -- 1.31730 1.31735 1.39909 1.74934 1.81890 Alpha virt. eigenvalues -- 1.81895 1.82555 1.82575 1.84382 1.84391 Alpha virt. eigenvalues -- 1.87301 1.87317 1.89734 1.91305 1.91313 Alpha virt. eigenvalues -- 2.14997 2.15003 2.15227 2.15338 2.16393 Alpha virt. eigenvalues -- 2.16397 2.38453 2.42210 2.42233 2.59530 Alpha virt. eigenvalues -- 2.59533 2.62135 2.63307 2.63883 2.63893 Alpha virt. eigenvalues -- 2.93737 2.99013 2.99022 3.18699 3.20244 Alpha virt. eigenvalues -- 3.20255 3.21847 3.22605 3.22623 3.70234 Alpha virt. eigenvalues -- 4.20635 4.23990 4.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16706 -10.41827 -10.41827 -10.41826 -8.22558 1 1 C 1S 0.00001 0.82901 -0.31566 0.44614 -0.00019 2 2S 0.00009 0.04169 -0.01589 0.02255 -0.00035 3 2PX -0.00007 -0.00041 0.00004 -0.00012 0.00043 4 2PY 0.00008 0.00042 -0.00022 0.00011 -0.00049 5 2PZ -0.00004 -0.00022 0.00008 -0.00011 0.00021 6 3S -0.00004 -0.01303 0.00519 -0.00849 0.00523 7 3PX 0.00020 0.00094 0.00022 0.00108 -0.00291 8 3PY -0.00023 -0.00072 0.00096 -0.00105 0.00334 9 3PZ 0.00000 0.00017 -0.00014 0.00057 -0.00012 10 4XX 0.00001 -0.00750 0.00288 -0.00414 -0.00049 11 4YY -0.00001 -0.00755 0.00288 -0.00418 -0.00051 12 4ZZ 0.00003 -0.00747 0.00285 -0.00405 -0.00049 13 4XY 0.00005 0.00015 -0.00007 0.00016 0.00008 14 4XZ -0.00003 -0.00008 0.00003 -0.00006 -0.00020 15 4YZ 0.00003 0.00009 -0.00004 0.00007 0.00023 16 2 H 1S -0.00005 -0.00010 0.00009 -0.00003 0.00000 17 2S -0.00023 0.00201 -0.00005 0.00105 0.00174 18 3PX 0.00000 -0.00011 -0.00001 -0.00004 0.00003 19 3PY -0.00004 -0.00011 0.00010 -0.00004 0.00022 20 3PZ 0.00000 -0.00005 0.00004 -0.00004 -0.00005 21 3 H 1S -0.00005 -0.00012 -0.00001 -0.00004 0.00000 22 2S -0.00023 0.00163 -0.00133 0.00085 0.00174 23 3PX 0.00004 0.00015 0.00000 0.00006 -0.00022 24 3PY 0.00000 0.00006 -0.00008 0.00002 0.00000 25 3PZ 0.00000 -0.00006 0.00000 -0.00004 -0.00005 26 4 H 1S -0.00003 -0.00005 0.00002 -0.00001 -0.00028 27 2S -0.00017 0.00219 -0.00074 0.00057 0.00123 28 3PX 0.00002 -0.00006 -0.00004 0.00002 -0.00013 29 3PY -0.00002 0.00004 -0.00006 -0.00004 0.00015 30 3PZ 0.00004 0.00012 -0.00005 0.00010 -0.00021 31 5 C 1S 0.00001 -0.13354 0.66901 0.72148 -0.00019 32 2S 0.00009 -0.00670 0.03361 0.03640 -0.00035 33 2PX -0.00003 -0.00007 -0.00019 -0.00011 0.00021 34 2PY -0.00010 0.00014 -0.00047 -0.00034 0.00062 35 2PZ -0.00004 0.00004 -0.00018 -0.00019 0.00021 36 3S -0.00004 0.00192 -0.01011 -0.01277 0.00524 37 3PX 0.00010 0.00074 0.00042 0.00056 -0.00144 38 3PY 0.00029 -0.00034 0.00059 0.00177 -0.00419 39 3PZ 0.00000 0.00003 0.00001 0.00061 -0.00012 40 4XX 0.00004 0.00119 -0.00597 -0.00652 -0.00044 41 4YY -0.00004 0.00120 -0.00611 -0.00680 -0.00055 42 4ZZ 0.00003 0.00120 -0.00602 -0.00653 -0.00049 43 4XY -0.00003 0.00002 -0.00006 -0.00013 -0.00005 44 4XZ -0.00001 0.00000 -0.00003 -0.00004 -0.00010 45 4YZ -0.00004 0.00002 -0.00008 -0.00012 -0.00028 46 6 H 1S -0.00005 -0.00003 -0.00011 -0.00007 0.00000 47 2S -0.00023 -0.00095 0.00131 0.00159 0.00174 48 3PX 0.00004 0.00000 0.00014 0.00011 -0.00020 49 3PY 0.00002 0.00007 0.00000 -0.00001 -0.00009 50 3PZ 0.00000 -0.00001 -0.00004 -0.00006 -0.00005 51 7 H 1S -0.00005 0.00007 -0.00008 -0.00008 0.00000 52 2S -0.00023 0.00035 0.00164 0.00153 0.00174 53 3PX -0.00002 0.00001 -0.00012 -0.00009 0.00011 54 3PY 0.00004 -0.00009 0.00005 0.00007 -0.00019 55 3PZ 0.00000 0.00002 -0.00003 -0.00006 -0.00005 56 8 H 1S -0.00003 0.00001 -0.00005 -0.00003 -0.00028 57 2S -0.00017 -0.00043 0.00194 0.00132 0.00123 58 3PX 0.00001 -0.00006 -0.00004 0.00001 -0.00006 59 3PY 0.00003 0.00004 -0.00007 0.00001 -0.00019 60 3PZ 0.00004 -0.00001 0.00009 0.00014 -0.00021 61 9 C 1S 0.00001 -0.52995 -0.66237 0.51611 -0.00019 62 2S 0.00009 -0.02663 -0.03332 0.02607 -0.00035 63 2PX 0.00010 -0.00040 -0.00042 0.00021 -0.00064 64 2PY 0.00002 0.00000 -0.00017 0.00002 -0.00013 65 2PZ -0.00004 0.00014 0.00018 -0.00013 0.00021 66 3S -0.00004 0.00808 0.01058 -0.00958 0.00523 67 3PX -0.00030 0.00069 0.00090 -0.00159 0.00435 68 3PY -0.00006 -0.00045 0.00077 -0.00014 0.00085 69 3PZ 0.00000 -0.00003 -0.00019 0.00058 -0.00012 70 4XX -0.00004 0.00485 0.00613 -0.00493 -0.00056 71 4YY 0.00004 0.00473 0.00592 -0.00466 -0.00043 72 4ZZ 0.00003 0.00477 0.00597 -0.00468 -0.00049 73 4XY -0.00002 0.00004 0.00004 -0.00007 -0.00003 74 4XZ 0.00004 -0.00007 -0.00009 0.00010 0.00029 75 4YZ 0.00001 -0.00001 -0.00002 0.00002 0.00006 76 10 H 1S -0.00005 0.00011 0.00005 -0.00006 0.00000 77 2S -0.00023 -0.00071 -0.00192 0.00097 0.00174 78 3PX -0.00003 0.00009 0.00000 -0.00005 0.00018 79 3PY 0.00002 -0.00009 -0.00012 0.00006 -0.00013 80 3PZ 0.00000 0.00004 0.00003 -0.00005 -0.00005 81 11 H 1S -0.00005 0.00004 0.00012 -0.00004 0.00000 82 2S -0.00023 -0.00163 -0.00098 0.00124 0.00174 83 3PX -0.00002 -0.00005 0.00006 0.00001 0.00011 84 3PY -0.00003 0.00009 0.00014 -0.00007 0.00019 85 3PZ 0.00000 0.00002 0.00005 -0.00004 -0.00005 86 12 H 1S -0.00003 0.00004 0.00004 -0.00002 -0.00028 87 2S -0.00017 -0.00151 -0.00169 0.00076 0.00123 88 3PX -0.00003 -0.00007 -0.00004 -0.00003 0.00019 89 3PY -0.00001 0.00004 -0.00006 -0.00002 0.00004 90 3PZ 0.00004 -0.00007 -0.00010 0.00011 -0.00021 91 13 S 1S 0.99611 0.00000 0.00000 -0.00002 -0.27968 92 2S 0.01483 -0.00003 0.00005 -0.00026 1.02268 93 2PX 0.00000 -0.00002 -0.00001 0.00000 0.00000 94 2PY 0.00000 0.00001 -0.00001 0.00000 0.00000 95 2PZ 0.00010 0.00000 0.00000 0.00001 0.00934 96 3S -0.02439 -0.00007 0.00013 -0.00071 0.08140 97 3PX 0.00000 0.00038 0.00025 0.00001 0.00000 98 3PY 0.00000 -0.00024 0.00037 0.00009 0.00000 99 3PZ -0.00015 0.00001 -0.00001 0.00007 0.00207 100 4S 0.00401 0.00101 -0.00188 0.01023 -0.03449 101 4PX 0.00000 0.00142 0.00092 0.00003 0.00000 102 4PY 0.00000 -0.00091 0.00139 0.00034 0.00000 103 4PZ 0.00060 0.00038 -0.00071 0.00387 -0.00956 104 5XX 0.00845 -0.00004 0.00003 -0.00033 -0.01662 105 5YY 0.00845 -0.00002 0.00009 -0.00032 -0.01662 106 5ZZ 0.00845 -0.00005 0.00009 -0.00050 -0.01692 107 5XY 0.00000 -0.00003 0.00001 0.00001 0.00000 108 5XZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 109 5YZ 0.00000 0.00001 -0.00002 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.18819 -6.18819 -6.18207 -1.06901 -0.92095 1 1 C 1S 0.00004 -0.00009 0.00000 -0.07441 0.12377 2 2S 0.00072 -0.00166 0.00056 0.14048 -0.23998 3 2PX 0.00008 -0.00061 0.00029 -0.03886 -0.00752 4 2PY -0.00041 0.00056 -0.00034 0.04460 -0.01177 5 2PZ 0.00023 -0.00054 0.00006 -0.02361 0.01107 6 3S -0.00176 0.00406 -0.00101 0.12002 -0.24461 7 3PX 0.00017 -0.00066 0.00047 -0.01005 0.00630 8 3PY -0.00039 0.00067 -0.00054 0.01154 -0.01611 9 3PZ 0.00012 -0.00029 -0.00010 -0.00771 0.00713 10 4XX 0.00007 0.00051 -0.00028 -0.00084 0.00587 11 4YY -0.00049 0.00046 -0.00041 0.00057 0.00339 12 4ZZ -0.00011 0.00025 0.00007 -0.00358 0.00467 13 4XY 0.00026 -0.00072 0.00056 -0.00590 0.00087 14 4XZ -0.00002 0.00066 -0.00002 0.00361 -0.00087 15 4YZ 0.00048 -0.00057 0.00002 -0.00414 0.00168 16 2 H 1S 0.00013 -0.00020 0.00010 0.03591 -0.08001 17 2S -0.00029 -0.00235 -0.00013 0.00091 -0.01848 18 3PX 0.00007 0.00026 -0.00005 0.00044 -0.00265 19 3PY -0.00006 -0.00034 0.00000 0.00438 -0.00719 20 3PZ 0.00000 0.00018 0.00005 0.00095 -0.00227 21 3 H 1S 0.00006 -0.00024 0.00010 0.03590 -0.08923 22 2S 0.00191 -0.00140 -0.00014 0.00091 -0.02371 23 3PX -0.00025 0.00017 0.00001 -0.00440 0.00843 24 3PY 0.00027 -0.00015 0.00005 0.00017 0.00077 25 3PZ -0.00013 0.00012 0.00005 0.00095 -0.00230 26 4 H 1S 0.00013 -0.00029 0.00014 0.03744 -0.07963 27 2S 0.00052 -0.00120 0.00148 0.00311 -0.01647 28 3PX -0.00001 0.00013 -0.00023 -0.00060 -0.00078 29 3PY 0.00009 -0.00011 0.00026 0.00068 0.00035 30 3PZ -0.00006 0.00013 -0.00016 -0.00459 0.00783 31 5 C 1S 0.00006 0.00008 0.00000 -0.07438 0.03089 32 2S 0.00108 0.00146 0.00056 0.14043 -0.05988 33 2PX 0.00000 0.00036 0.00015 -0.01923 -0.01874 34 2PY 0.00057 0.00064 0.00042 -0.05593 0.00748 35 2PZ 0.00035 0.00047 0.00006 -0.02360 0.00277 36 3S -0.00264 -0.00355 -0.00101 0.11996 -0.06105 37 3PX 0.00010 0.00035 0.00023 -0.00496 -0.00695 38 3PY 0.00061 0.00075 0.00068 -0.01447 0.00669 39 3PZ 0.00019 0.00025 -0.00010 -0.00771 0.00178 40 4XX 0.00013 -0.00010 0.00004 -0.00420 0.00238 41 4YY -0.00076 -0.00075 -0.00073 0.00394 -0.00007 42 4ZZ -0.00016 -0.00022 0.00007 -0.00358 0.00117 43 4XY -0.00008 -0.00053 -0.00035 0.00366 0.00138 44 4XZ 0.00006 -0.00043 -0.00001 0.00179 0.00048 45 4YZ -0.00061 -0.00065 -0.00002 0.00519 -0.00065 46 6 H 1S 0.00011 0.00022 0.00010 0.03589 -0.02804 47 2S 0.00218 0.00093 -0.00013 0.00090 -0.00919 48 3PX -0.00015 -0.00007 0.00003 -0.00401 0.00236 49 3PY -0.00039 -0.00012 -0.00005 -0.00181 0.00133 50 3PZ -0.00016 -0.00009 0.00005 0.00095 -0.00058 51 7 H 1S 0.00018 0.00017 0.00010 0.03589 -0.01420 52 2S 0.00026 0.00235 -0.00014 0.00091 -0.00134 53 3PX 0.00001 -0.00012 -0.00005 0.00205 -0.00146 54 3PY -0.00002 -0.00042 -0.00002 -0.00390 0.00063 55 3PZ -0.00004 -0.00018 0.00005 0.00095 -0.00056 56 8 H 1S 0.00019 0.00026 0.00014 0.03741 -0.01986 57 2S 0.00078 0.00105 0.00147 0.00312 -0.00411 58 3PX 0.00001 -0.00008 -0.00011 -0.00029 -0.00058 59 3PY -0.00012 -0.00013 -0.00033 -0.00086 0.00000 60 3PZ -0.00008 -0.00011 -0.00016 -0.00459 0.00195 61 9 C 1S -0.00010 0.00001 0.00000 -0.07439 -0.15469 62 2S -0.00180 0.00021 0.00056 0.14044 0.29992 63 2PX 0.00088 -0.00006 -0.00044 0.05805 0.00352 64 2PY 0.00015 -0.00024 -0.00009 0.01131 0.00752 65 2PZ -0.00058 0.00007 0.00006 -0.02359 -0.01376 66 3S 0.00439 -0.00051 -0.00101 0.12000 0.30569 67 3PX 0.00100 -0.00009 -0.00070 0.01502 0.01940 68 3PY 0.00018 -0.00016 -0.00014 0.00294 0.00676 69 3PZ -0.00031 0.00004 -0.00010 -0.00770 -0.00888 70 4XX 0.00115 -0.00003 -0.00080 0.00465 -0.00493 71 4YY -0.00010 -0.00009 0.00011 -0.00492 -0.00664 72 4ZZ 0.00027 -0.00003 0.00007 -0.00358 -0.00584 73 4XY 0.00025 -0.00032 -0.00021 0.00224 0.00110 74 4XZ -0.00092 0.00005 0.00002 -0.00539 -0.00221 75 4YZ -0.00014 0.00033 0.00000 -0.00105 -0.00066 76 10 H 1S -0.00024 -0.00002 0.00010 0.03588 0.10805 77 2S -0.00189 0.00142 -0.00014 0.00090 0.02766 78 3PX -0.00033 0.00028 0.00003 0.00357 0.00724 79 3PY -0.00003 0.00005 0.00005 -0.00257 -0.00727 80 3PZ 0.00015 -0.00009 0.00005 0.00095 0.00285 81 11 H 1S -0.00023 0.00007 0.00010 0.03589 0.10345 82 2S -0.00217 -0.00095 -0.00014 0.00092 0.02506 83 3PX -0.00037 -0.00020 0.00004 0.00235 0.00337 84 3PY -0.00011 -0.00004 -0.00003 0.00372 0.00926 85 3PZ 0.00017 0.00006 0.00005 0.00095 0.00285 86 12 H 1S -0.00032 0.00004 0.00014 0.03745 0.09956 87 2S -0.00130 0.00015 0.00148 0.00311 0.02058 88 3PX -0.00018 0.00001 0.00034 0.00089 -0.00099 89 3PY -0.00003 0.00006 0.00007 0.00017 -0.00001 90 3PZ 0.00014 -0.00002 -0.00016 -0.00459 -0.00978 91 13 S 1S 0.00000 0.00000 0.00279 0.06031 0.00000 92 2S 0.00000 0.00000 -0.01040 -0.27361 -0.00001 93 2PX 0.94406 -0.30006 0.00021 -0.00002 0.08314 94 2PY 0.30006 0.94406 0.00022 0.00000 -0.01182 95 2PZ -0.00027 -0.00015 0.99108 -0.04215 -0.00001 96 3S 0.00000 0.00000 0.00102 0.55704 0.00001 97 3PX 0.03054 -0.00971 0.00001 0.00004 -0.19771 98 3PY 0.00971 0.03054 0.00001 0.00000 0.02811 99 3PZ -0.00001 0.00000 0.02984 0.10046 0.00002 100 4S 0.00000 0.00000 0.00076 0.13483 0.00004 101 4PX -0.00915 0.00291 0.00000 0.00001 -0.00113 102 4PY -0.00291 -0.00915 0.00000 0.00000 0.00016 103 4PZ 0.00000 0.00000 -0.00846 0.00814 0.00002 104 5XX -0.00069 -0.00019 -0.00022 0.00669 0.01710 105 5YY 0.00069 0.00019 -0.00022 0.00666 -0.01710 106 5ZZ 0.00000 0.00000 0.00078 -0.01055 0.00000 107 5XY -0.00022 0.00080 0.00000 -0.00001 0.01729 108 5XZ 0.00145 -0.00046 0.00000 0.00001 -0.03018 109 5YZ 0.00046 0.00145 0.00000 0.00000 0.00429 11 12 13 14 15 O O O O O Eigenvalues -- -0.92089 -0.81207 -0.66849 -0.66215 -0.66213 1 1 C 1S 0.10714 0.08504 0.00966 0.00515 -0.02665 2 2S -0.20774 -0.16888 -0.01280 -0.01027 0.05310 3 2PX 0.01393 -0.06572 -0.09267 0.17949 0.13813 4 2PY 0.00766 0.07538 0.10653 0.19523 -0.08106 5 2PZ 0.00958 -0.06025 0.18830 -0.02557 0.13222 6 3S -0.21172 -0.18454 -0.06137 -0.01377 0.07146 7 3PX 0.01432 -0.00835 -0.02869 0.09374 0.06023 8 3PY -0.00619 0.00956 0.03298 0.09749 -0.02959 9 3PZ 0.00616 -0.01808 0.09908 -0.00787 0.04062 10 4XX 0.00282 0.00452 -0.00232 0.00196 -0.00357 11 4YY 0.00519 0.00605 -0.00040 -0.00021 -0.00557 12 4ZZ 0.00404 0.00211 0.00585 -0.00037 0.00203 13 4XY 0.00111 -0.00634 -0.00793 -0.00144 0.00628 14 4XZ -0.00143 0.00475 -0.00224 -0.00734 -0.00735 15 4YZ 0.00086 -0.00545 0.00260 -0.00862 0.00515 16 2 H 1S -0.07860 -0.08104 -0.08081 -0.13370 0.01712 17 2S -0.02129 -0.03615 -0.05130 -0.07454 0.00707 18 3PX -0.00156 -0.00302 -0.00248 0.00178 0.00375 19 3PY -0.00729 -0.00498 -0.00316 -0.00478 -0.00068 20 3PZ -0.00198 -0.00314 0.00146 -0.00217 0.00344 21 3 H 1S -0.06793 -0.08109 -0.08092 0.11756 0.06565 22 2S -0.01524 -0.03618 -0.05134 0.06644 0.03432 23 3PX 0.00634 0.00535 0.00348 -0.00422 -0.00152 24 3PY 0.00154 0.00230 0.00202 0.00367 -0.00263 25 3PZ -0.00197 -0.00315 0.00145 0.00074 0.00401 26 4 H 1S -0.06892 -0.09250 0.11127 -0.01783 0.09283 27 2S -0.01426 -0.04125 0.07059 -0.01235 0.06412 28 3PX -0.00012 -0.00098 -0.00283 0.00252 0.00256 29 3PY 0.00079 0.00113 0.00325 0.00297 -0.00181 30 3PZ 0.00677 0.00671 -0.00347 0.00080 -0.00419 31 5 C 1S -0.16077 0.08503 0.00968 0.02052 0.01777 32 2S 0.31173 -0.16887 -0.01284 -0.04090 -0.03539 33 2PX -0.00532 -0.03255 -0.04589 0.12818 -0.22473 34 2PY -0.00353 -0.09455 -0.13348 -0.16767 -0.02967 35 2PZ -0.01439 -0.06021 0.18802 -0.10176 -0.08831 36 3S 0.31773 -0.18453 -0.06140 -0.05500 -0.04765 37 3PX -0.00844 -0.00414 -0.01416 0.06944 -0.11143 38 3PY -0.01944 -0.01199 -0.04134 -0.07425 -0.00525 39 3PZ -0.00925 -0.01808 0.09899 -0.03127 -0.02717 40 4XX -0.00674 0.00092 -0.00682 0.00068 -0.00045 41 4YY -0.00527 0.00965 0.00410 0.00636 0.00654 42 4ZZ -0.00606 0.00211 0.00584 -0.00157 -0.00135 43 4XY 0.00114 0.00394 0.00493 0.00377 0.00174 44 4XZ 0.00090 0.00235 -0.00113 -0.00488 0.01004 45 4YZ 0.00222 0.00683 -0.00323 0.00877 0.00268 46 6 H 1S 0.10859 -0.08108 -0.08076 0.05191 -0.12427 47 2S 0.02664 -0.03617 -0.05129 0.03109 -0.06806 48 3PX -0.01009 0.00582 0.00397 -0.00051 0.00345 49 3PY -0.00226 -0.00013 -0.00057 -0.00507 0.00161 50 3PZ 0.00296 -0.00314 0.00145 -0.00189 -0.00360 51 7 H 1S 0.11128 -0.08104 -0.08089 -0.11558 0.06915 52 2S 0.02817 -0.03615 -0.05130 -0.06292 0.04049 53 3PX 0.00647 -0.00467 -0.00348 -0.00209 -0.00244 54 3PY -0.00835 0.00348 0.00200 0.00274 -0.00476 55 3PZ 0.00297 -0.00315 0.00144 -0.00384 -0.00136 56 8 H 1S 0.10342 -0.09249 0.11105 -0.07151 -0.06193 57 2S 0.02140 -0.04125 0.07045 -0.04940 -0.04277 58 3PX 0.00023 -0.00049 -0.00140 0.00166 -0.00346 59 3PY 0.00098 -0.00141 -0.00407 -0.00305 -0.00095 60 3PZ -0.01017 0.00671 -0.00346 0.00323 0.00279 61 9 C 1S 0.05362 0.08502 0.00968 -0.02562 0.00886 62 2S -0.10397 -0.16885 -0.01286 0.05103 -0.01767 63 2PX -0.00535 0.09821 0.13869 -0.16019 0.00113 64 2PY 0.01870 0.01911 0.02714 0.05821 0.25856 65 2PZ 0.00477 -0.06032 0.18814 0.12722 -0.04415 66 3S -0.10596 -0.18450 -0.06142 0.06867 -0.02372 67 3PX -0.00852 0.01248 0.04295 -0.06703 -0.00455 68 3PY 0.00691 0.00243 0.00846 0.03265 0.13118 69 3PZ 0.00307 -0.01810 0.09899 0.03907 -0.01359 70 4XX 0.00103 0.01042 0.00506 -0.00916 0.00368 71 4YY 0.00298 0.00015 -0.00779 0.00038 -0.00063 72 4ZZ 0.00202 0.00211 0.00585 0.00194 -0.00068 73 4XY 0.00157 0.00240 0.00300 -0.00275 -0.00049 74 4XZ 0.00090 -0.00709 0.00337 0.00894 -0.00079 75 4YZ -0.00048 -0.00138 0.00065 -0.00205 -0.01112 76 10 H 1S -0.03001 -0.08108 -0.08081 0.08169 0.10709 77 2S -0.00536 -0.03617 -0.05131 0.04339 0.06092 78 3PX -0.00148 -0.00281 -0.00149 0.00038 0.00559 79 3PY 0.00260 0.00511 0.00373 -0.00294 0.00072 80 3PZ -0.00098 -0.00315 0.00145 0.00406 0.00016 81 11 H 1S -0.04332 -0.08106 -0.08095 -0.00198 -0.13461 82 2S -0.01292 -0.03616 -0.05135 -0.00355 -0.07468 83 3PX -0.00215 -0.00068 0.00001 -0.00396 -0.00382 84 3PY -0.00352 -0.00578 -0.00402 0.00137 -0.00289 85 3PZ -0.00100 -0.00315 0.00145 0.00310 -0.00264 86 12 H 1S -0.03452 -0.09253 0.11118 0.08925 -0.03098 87 2S -0.00714 -0.04126 0.07055 0.06166 -0.02140 88 3PX 0.00023 0.00147 0.00423 -0.00312 0.00029 89 3PY 0.00058 0.00029 0.00083 0.00070 0.00383 90 3PZ 0.00339 0.00671 -0.00346 -0.00402 0.00140 91 13 S 1S 0.00000 0.04747 -0.00527 0.00001 0.00000 92 2S -0.00002 -0.21291 0.01905 -0.00004 0.00000 93 2PX -0.01181 0.00004 0.00002 -0.12103 0.07023 94 2PY -0.08312 0.00002 -0.00006 -0.07020 -0.12101 95 2PZ 0.00001 0.01657 -0.11109 0.00003 0.00005 96 3S 0.00004 0.48373 -0.07070 0.00009 0.00002 97 3PX 0.02808 -0.00010 -0.00006 0.31405 -0.18223 98 3PY 0.19767 -0.00004 0.00017 0.18216 0.31401 99 3PZ -0.00002 -0.03485 0.28494 -0.00008 -0.00013 100 4S 0.00000 0.23070 0.06777 0.00003 -0.00002 101 4PX 0.00017 -0.00001 0.00002 0.09485 -0.05502 102 4PY 0.00116 -0.00001 0.00008 0.05502 0.09485 103 4PZ -0.00001 0.00792 0.13355 -0.00003 -0.00005 104 5XX -0.01498 -0.00248 -0.01880 0.00646 0.00033 105 5YY 0.01499 -0.00249 -0.01881 -0.00646 -0.00031 106 5ZZ -0.00001 -0.00835 0.03776 -0.00001 -0.00001 107 5XY 0.01977 0.00000 0.00001 0.00040 -0.00743 108 5XZ 0.00429 -0.00001 0.00000 0.02672 -0.01550 109 5YZ 0.03016 0.00000 0.00001 0.01550 0.02671 16 17 18 19 20 O O O O O Eigenvalues -- -0.62224 -0.62218 -0.60271 -0.58067 -0.58055 1 1 C 1S 0.00301 0.00263 0.00000 -0.00391 0.00390 2 2S -0.00619 -0.00540 -0.00001 0.00423 -0.00423 3 2PX -0.04121 0.11417 -0.20964 -0.25963 0.03485 4 2PY -0.10299 0.04095 -0.18194 0.07298 -0.26720 5 2PZ -0.25936 -0.22563 0.00046 0.03166 -0.03142 6 3S -0.00178 -0.00155 0.00008 0.05555 -0.05531 7 3PX -0.02561 0.07037 -0.10146 -0.12481 0.02523 8 3PY -0.06340 0.02549 -0.08802 0.04360 -0.12957 9 3PZ -0.13168 -0.11459 0.00021 0.00565 -0.00557 10 4XX 0.00367 0.00742 -0.00829 -0.00945 -0.00512 11 4YY 0.00726 0.00207 0.00829 0.00756 0.00702 12 4ZZ -0.00925 -0.00804 0.00000 0.00465 -0.00465 13 4XY 0.00284 0.00177 0.00133 -0.00923 0.01153 14 4XZ 0.00505 -0.00032 0.00764 0.00927 -0.00218 15 4YZ -0.00112 -0.00506 0.00663 -0.00354 0.00964 16 2 H 1S 0.11059 -0.00297 0.14377 0.00491 0.16015 17 2S 0.06301 -0.00257 0.09857 0.00188 0.13438 18 3PX 0.00066 0.00171 -0.00150 -0.00464 0.00281 19 3PY 0.00411 0.00067 0.00424 0.00129 0.00285 20 3PZ -0.00258 -0.00386 0.00218 0.00065 0.00241 21 3 H 1S 0.01238 0.10989 -0.14409 -0.15987 -0.00586 22 2S 0.00621 0.06274 -0.09880 -0.13412 -0.00268 23 3PX -0.00147 -0.00399 0.00399 0.00320 0.00065 24 3PY -0.00160 0.00014 -0.00207 0.00241 -0.00477 25 3PZ -0.00418 -0.00202 -0.00218 -0.00241 -0.00066 26 4 H 1S -0.16380 -0.14240 0.00017 0.03596 -0.03591 27 2S -0.10491 -0.09118 0.00011 0.02320 -0.02319 28 3PX -0.00109 0.00200 -0.00331 -0.00433 0.00039 29 3PY -0.00169 0.00110 -0.00287 0.00102 -0.00443 30 3PZ 0.00513 0.00445 0.00000 -0.00125 0.00125 31 5 C 1S 0.00076 -0.00392 0.00000 -0.00142 -0.00535 32 2S -0.00156 0.00806 -0.00001 0.00154 0.00582 33 2PX -0.13502 -0.04834 0.26237 -0.21890 -0.04884 34 2PY 0.05992 -0.05300 -0.09000 -0.01104 -0.30846 35 2PZ -0.06576 0.33757 -0.00031 0.01155 0.04318 36 3S -0.00049 0.00229 -0.00001 0.02012 0.07581 37 3PX -0.08342 -0.02978 0.12698 -0.09871 -0.02824 38 3PY 0.03699 -0.03238 -0.04355 -0.01001 -0.15593 39 3PZ -0.03340 0.17143 -0.00015 0.00210 0.00770 40 4XX -0.00014 -0.00971 0.00517 -0.00914 -0.00942 41 4YY 0.00290 -0.00450 -0.00514 0.00844 0.00684 42 4ZZ -0.00233 0.01204 -0.00003 0.00170 0.00635 43 4XY -0.00327 0.00147 0.00760 -0.00681 0.01125 44 4XZ 0.00471 -0.00093 -0.00955 0.00708 0.00226 45 4YZ -0.00051 -0.00539 0.00329 0.00090 0.01185 46 6 H 1S -0.05785 -0.09411 0.14399 -0.14133 -0.07551 47 2S -0.03371 -0.05319 0.09871 -0.11742 -0.06534 48 3PX 0.00070 0.00408 -0.00293 0.00275 0.00298 49 3PY 0.00173 0.00070 -0.00341 0.00146 -0.00455 50 3PZ -0.00205 0.00417 0.00217 -0.00241 -0.00064 51 7 H 1S 0.08893 -0.06593 -0.14365 0.08511 -0.13586 52 2S 0.05118 -0.03692 -0.09847 0.06945 -0.11510 53 3PX 0.00056 -0.00278 -0.00019 -0.00145 -0.00510 54 3PY -0.00282 0.00218 0.00448 -0.00334 -0.00011 55 3PZ 0.00034 0.00462 -0.00218 0.00178 -0.00176 56 8 H 1S -0.04146 0.21314 -0.00030 0.01315 0.04910 57 2S -0.02655 0.13653 -0.00021 0.00851 0.03170 58 3PX -0.00269 -0.00076 0.00414 -0.00380 -0.00070 59 3PY 0.00107 -0.00050 -0.00142 -0.00008 -0.00497 60 3PZ 0.00130 -0.00667 0.00001 -0.00046 -0.00171 61 9 C 1S -0.00376 0.00130 0.00000 0.00533 0.00145 62 2S 0.00774 -0.00268 0.00000 -0.00578 -0.00158 63 2PX 0.05294 -0.04849 -0.05339 -0.31184 -0.04282 64 2PY 0.06026 0.13537 0.27256 -0.00509 -0.21466 65 2PZ 0.32516 -0.11176 -0.00019 -0.04314 -0.01164 66 3S 0.00214 -0.00071 -0.00002 -0.07568 -0.02049 67 3PX 0.03236 -0.02983 -0.02583 -0.15812 -0.02438 68 3PY 0.03712 0.08362 0.13189 -0.00617 -0.09612 69 3PZ 0.16509 -0.05674 -0.00008 -0.00770 -0.00206 70 4XX -0.00392 0.00264 0.00314 -0.00916 -0.00652 71 4YY -0.00977 0.00207 -0.00313 0.01176 0.00722 72 4ZZ 0.01160 -0.00399 -0.00001 -0.00636 -0.00172 73 4XY 0.00005 -0.00368 -0.00898 -0.00826 0.00930 74 4XZ 0.00542 -0.00091 0.00194 0.01202 0.00195 75 4YZ -0.00052 -0.00471 -0.00992 0.00060 0.00686 76 10 H 1S -0.05257 0.09731 0.14415 0.13598 -0.08423 77 2S -0.02920 0.05589 0.09886 0.11518 -0.06875 78 3PX -0.00137 0.00294 0.00443 -0.00080 -0.00350 79 3PY 0.00289 -0.00136 -0.00083 -0.00503 -0.00100 80 3PZ 0.00463 -0.00030 0.00217 0.00176 -0.00176 81 11 H 1S -0.10150 -0.04442 -0.14388 0.07516 0.14131 82 2S -0.05753 -0.02612 -0.09866 0.06494 0.11747 83 3PX -0.00151 -0.00163 -0.00380 -0.00409 0.00180 84 3PY -0.00397 0.00010 -0.00242 0.00357 0.00253 85 3PZ 0.00384 -0.00261 -0.00218 0.00063 0.00241 86 12 H 1S 0.20528 -0.07057 -0.00015 -0.04915 -0.01327 87 2S 0.13145 -0.04519 -0.00011 -0.03173 -0.00856 88 3PX 0.00049 -0.00077 -0.00084 -0.00501 -0.00063 89 3PY 0.00108 0.00270 0.00430 0.00000 -0.00374 90 3PZ -0.00642 0.00221 0.00000 0.00171 0.00046 91 13 S 1S -0.00001 0.00000 0.00000 0.00000 0.00000 92 2S 0.00002 -0.00002 0.00001 0.00001 0.00002 93 2PX -0.04650 0.00653 -0.00010 -0.13773 -0.00989 94 2PY 0.00646 0.04642 0.00005 0.00990 -0.13782 95 2PZ -0.00003 -0.00002 0.00000 -0.00004 -0.00004 96 3S -0.00008 0.00006 -0.00002 -0.00002 -0.00005 97 3PX 0.12222 -0.01717 0.00026 0.37124 0.02667 98 3PY -0.01697 -0.12201 -0.00014 -0.02669 0.37149 99 3PZ 0.00007 0.00006 -0.00001 0.00012 0.00010 100 4S 0.00003 0.00000 -0.00003 -0.00003 -0.00002 101 4PX 0.03277 -0.00457 0.00001 0.04722 0.00340 102 4PY -0.00454 -0.03270 0.00003 -0.00340 0.04738 103 4PZ 0.00005 0.00001 -0.00001 0.00004 0.00005 104 5XX -0.02330 0.02028 -0.00002 -0.03298 -0.02505 105 5YY 0.02329 -0.02028 0.00002 0.03297 0.02506 106 5ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 107 5XY -0.02341 -0.02688 -0.00005 -0.02892 0.03810 108 5XZ -0.01499 0.00208 0.00005 0.04285 0.00307 109 5YZ 0.00210 0.01501 -0.00005 -0.00308 0.04283 21 22 23 24 25 O V V V V Eigenvalues -- -0.51508 -0.17632 -0.17617 -0.13434 -0.09934 1 1 C 1S -0.01120 -0.05793 0.06122 0.02116 -0.09750 2 2S 0.02388 0.09219 -0.09737 -0.02175 0.15473 3 2PX -0.05059 -0.14614 0.10549 0.15495 -0.02539 4 2PY 0.05815 0.11852 -0.16764 -0.17815 0.02953 5 2PZ -0.16534 -0.09311 0.09834 0.13743 -0.01151 6 3S 0.05617 0.65516 -0.69316 -0.10551 1.31559 7 3PX -0.02933 -0.27228 0.17155 0.39169 0.05764 8 3PY 0.03375 0.19534 -0.30778 -0.45093 -0.06431 9 3PZ -0.06767 -0.14268 0.15067 0.31076 -0.10120 10 4XX 0.00741 -0.01358 -0.01223 0.00850 -0.01255 11 4YY 0.00861 0.01358 0.01217 0.01168 -0.01274 12 4ZZ -0.01466 -0.01312 0.01393 -0.00836 0.00307 13 4XY -0.00509 -0.00049 0.00479 -0.01346 0.00112 14 4XZ -0.00073 -0.00772 -0.00226 0.00181 0.00562 15 4YZ 0.00081 -0.00169 -0.00736 -0.00212 -0.00641 16 2 H 1S 0.02592 0.04566 0.03378 0.01218 -0.04345 17 2S 0.02155 0.02066 0.09797 -0.15334 -0.61855 18 3PX -0.00034 0.00081 0.00384 0.00646 0.00126 19 3PY 0.00198 0.00151 -0.00492 -0.00628 0.00379 20 3PZ -0.00257 0.00223 0.00301 0.00498 0.00061 21 3 H 1S 0.02609 -0.03642 -0.04374 0.01242 -0.04381 22 2S 0.02170 -0.09916 -0.01533 -0.15195 -0.62102 23 3PX -0.00191 -0.00425 0.00183 0.00534 -0.00392 24 3PY 0.00061 0.00452 0.00035 -0.00726 -0.00073 25 3PZ -0.00257 -0.00314 -0.00206 0.00498 0.00062 26 4 H 1S -0.11469 -0.04278 0.04536 -0.02942 0.02777 27 2S -0.13849 -0.15213 0.16143 -0.40686 -0.36502 28 3PX -0.00157 -0.00419 0.00284 0.00601 0.00241 29 3PY 0.00181 0.00321 -0.00478 -0.00691 -0.00277 30 3PZ 0.00172 -0.00289 0.00305 0.00152 -0.00470 31 5 C 1S -0.01120 0.08198 0.01944 0.02117 -0.09753 32 2S 0.02388 -0.13043 -0.03094 -0.02175 0.15472 33 2PX -0.02504 0.09502 -0.02073 0.07674 -0.01250 34 2PY -0.07285 0.24466 0.07285 0.22338 -0.03694 35 2PZ -0.16525 0.13166 0.03112 0.13737 -0.01147 36 3S 0.05612 -0.92735 -0.22021 -0.10595 1.31602 37 3PX -0.01452 0.17326 -0.06201 0.19399 0.02882 38 3PY -0.04225 0.42850 0.13719 0.56531 0.08099 39 3PZ -0.06762 0.20173 0.04742 0.31046 -0.10094 40 4XX 0.00450 0.00516 -0.01044 0.00080 -0.01188 41 4YY 0.01151 -0.00520 0.01038 0.01935 -0.01340 42 4ZZ -0.01466 0.01860 0.00446 -0.00832 0.00302 43 4XY 0.00315 0.00158 -0.01686 0.00836 -0.00071 44 4XZ -0.00035 0.00384 -0.00834 0.00090 0.00277 45 4YZ -0.00104 0.00441 0.00424 0.00265 0.00805 46 6 H 1S 0.02599 0.00649 -0.05653 0.01227 -0.04365 47 2S 0.02160 0.07455 -0.06722 -0.15268 -0.62024 48 3PX -0.00154 0.00288 0.00030 0.00221 -0.00391 49 3PY -0.00129 0.00504 -0.00286 0.00874 -0.00079 50 3PZ -0.00257 0.00150 -0.00345 0.00497 0.00063 51 7 H 1S 0.02606 -0.01967 0.05320 0.01223 -0.04350 52 2S 0.02167 0.03627 0.09289 -0.15301 -0.61881 53 3PX 0.00043 -0.00016 0.00216 0.00363 0.00259 54 3PY -0.00196 0.00420 0.00443 0.00825 -0.00304 55 3PZ -0.00257 -0.00022 0.00374 0.00498 0.00062 56 8 H 1S -0.11467 0.06067 0.01456 -0.02929 0.02762 57 2S -0.13847 0.21564 0.05195 -0.40635 -0.36555 58 3PX -0.00078 0.00270 -0.00077 0.00298 0.00120 59 3PY -0.00227 0.00682 0.00210 0.00867 0.00346 60 3PZ 0.00172 0.00408 0.00097 0.00152 -0.00470 61 9 C 1S -0.01122 -0.02415 -0.08084 0.02108 -0.09743 62 2S 0.02390 0.03843 0.12860 -0.02168 0.15469 63 2PX 0.07570 0.08398 0.25134 -0.23131 0.03816 64 2PY 0.01474 -0.02703 0.06192 -0.04511 0.00752 65 2PZ -0.16541 -0.03889 -0.13000 0.13734 -0.01154 66 3S 0.05627 0.27314 0.91476 -0.10409 1.31426 67 3PX 0.04393 0.15277 0.44125 -0.58519 -0.08552 68 3PY 0.00856 -0.07339 0.11679 -0.11430 -0.01614 69 3PZ -0.06772 -0.05972 -0.19925 0.31087 -0.10138 70 4XX 0.01213 -0.00576 0.00494 0.02102 -0.01358 71 4YY 0.00389 0.00574 -0.00492 -0.00081 -0.01175 72 4ZZ -0.01467 -0.00545 -0.01834 -0.00841 0.00313 73 4XY 0.00193 0.01933 -0.00427 0.00508 -0.00041 74 4XZ 0.00106 0.00330 0.00472 -0.00272 -0.00838 75 4YZ 0.00021 -0.00866 0.00370 -0.00054 -0.00163 76 10 H 1S 0.02597 -0.05228 0.02264 0.01247 -0.04376 77 2S 0.02159 -0.09576 -0.03103 -0.15206 -0.62036 78 3PX 0.00188 0.00491 0.00388 -0.00867 0.00265 79 3PY -0.00069 0.00148 -0.00082 -0.00245 -0.00298 80 3PZ -0.00258 -0.00373 0.00041 0.00498 0.00061 81 11 H 1S 0.02599 0.05604 -0.00968 0.01236 -0.04363 82 2S 0.02161 0.06272 -0.07825 -0.15259 -0.61946 83 3PX 0.00149 -0.00247 0.00555 -0.00895 0.00134 84 3PY 0.00135 0.00082 0.00212 -0.00098 0.00376 85 3PZ -0.00258 0.00334 -0.00170 0.00498 0.00061 86 12 H 1S -0.11470 -0.01776 -0.05972 -0.02959 0.02801 87 2S -0.13849 -0.06307 -0.21238 -0.40760 -0.36409 88 3PX 0.00236 0.00238 0.00701 -0.00897 -0.00361 89 3PY 0.00046 -0.00095 0.00179 -0.00175 -0.00070 90 3PZ 0.00172 -0.00120 -0.00404 0.00152 -0.00469 91 13 S 1S -0.02047 -0.00002 -0.00005 0.04595 -0.01023 92 2S 0.09366 0.00010 0.00020 -0.19611 0.06638 93 2PX 0.00002 -0.01728 -0.17641 -0.00018 0.00006 94 2PY 0.00000 -0.17641 0.01727 -0.00008 0.00005 95 2PZ -0.22529 0.00009 0.00014 -0.10484 0.06742 96 3S -0.22313 -0.00027 -0.00056 0.57667 -0.06174 97 3PX -0.00005 0.04961 0.50654 0.00049 -0.00016 98 3PY -0.00001 0.50654 -0.04958 0.00022 -0.00015 99 3PZ 0.60712 -0.00028 -0.00043 0.32191 -0.21597 100 4S -0.20821 -0.00066 -0.00105 1.21234 -0.64675 101 4PX 0.00000 0.10402 1.06310 0.00169 -0.00116 102 4PY 0.00003 1.06215 -0.10411 0.00087 -0.00069 103 4PZ 0.25074 -0.00041 -0.00061 0.73939 -0.24549 104 5XX 0.01332 0.06443 0.08037 -0.02923 0.03690 105 5YY 0.01324 -0.06440 -0.08029 -0.02920 0.03664 106 5ZZ -0.00444 -0.00003 -0.00007 0.05965 -0.04775 107 5XY -0.00001 -0.09286 0.07431 0.00005 -0.00002 108 5XZ -0.00001 -0.01117 -0.11430 -0.00021 0.00021 109 5YZ -0.00001 -0.11415 0.01118 -0.00010 0.00012 26 27 28 29 30 V V V V V Eigenvalues -- -0.05807 -0.05805 -0.05749 -0.02778 -0.02774 1 1 C 1S -0.00153 -0.00408 0.02086 0.05067 0.06954 2 2S -0.02015 -0.03422 -0.00276 -0.06839 -0.09374 3 2PX -0.13179 0.12981 0.08077 -0.15305 -0.11055 4 2PY -0.16548 0.03974 -0.07605 0.07973 0.19715 5 2PZ 0.00975 0.03426 -0.20391 0.02089 0.02916 6 3S 0.15450 0.28960 -0.38112 -0.89886 -1.23489 7 3PX -0.69679 0.35049 0.34440 -0.20866 -0.37111 8 3PY -0.57299 0.41468 -0.32331 0.32026 0.36854 9 3PZ 0.07204 0.17498 -0.61945 0.14204 0.19717 10 4XX 0.02884 -0.00974 -0.00179 0.00176 0.01734 11 4YY -0.02199 0.02130 0.00269 0.01446 0.00494 12 4ZZ -0.01214 -0.02163 0.01340 -0.00059 -0.00083 13 4XY -0.00584 0.00017 -0.00725 0.00746 0.00786 14 4XZ -0.00761 0.00030 0.00226 -0.00129 -0.01020 15 4YZ -0.00303 0.00662 -0.00195 0.00954 0.00581 16 2 H 1S -0.09414 0.08730 -0.01184 0.08515 0.02984 17 2S -0.90016 0.61905 -0.35467 0.66058 0.90497 18 3PX 0.00094 0.00295 0.00556 -0.00256 -0.00918 19 3PY 0.00067 -0.00268 -0.00115 -0.00214 -0.00343 20 3PZ 0.00480 0.00132 -0.00327 -0.00202 -0.00339 21 3 H 1S 0.12024 -0.04014 -0.02305 0.00207 0.09021 22 2S 0.94077 -0.47663 -0.45248 0.65640 0.90765 23 3PX 0.00234 0.00037 0.00020 0.00368 0.00378 24 3PY -0.00292 -0.00206 -0.00557 0.00749 0.00479 25 3PZ -0.00138 0.00500 -0.00293 -0.00262 -0.00297 26 4 H 1S -0.04093 -0.07355 0.05248 -0.00573 -0.00800 27 2S -0.13995 -0.31718 0.93463 0.12467 0.16850 28 3PX -0.00539 0.00270 -0.00197 -0.00174 -0.00526 29 3PY -0.00406 0.00301 0.00280 0.00476 0.00405 30 3PZ -0.00032 -0.00091 0.00436 0.00173 0.00236 31 5 C 1S 0.00540 -0.00020 0.02061 0.03496 -0.07863 32 2S 0.03965 -0.00064 -0.00519 -0.04712 0.10604 33 2PX -0.01672 0.22908 0.04003 -0.10351 0.05123 34 2PY -0.05827 -0.07920 0.10699 -0.08182 0.24660 35 2PZ -0.04661 0.00312 -0.20192 0.01488 -0.03286 36 3S -0.34835 0.00725 -0.36145 -0.62045 1.39578 37 3PX 0.04903 0.99083 0.16316 -0.02863 0.21643 38 3PY 0.10085 -0.34771 0.43474 -0.26694 0.54833 39 3PZ -0.22414 0.01064 -0.60827 0.09979 -0.22226 40 4XX -0.00529 -0.01842 -0.00463 0.00363 -0.02158 41 4YY -0.00813 0.01859 0.00631 0.00760 -0.00361 42 4ZZ 0.02556 -0.00046 0.01193 -0.00043 0.00093 43 4XY -0.00184 -0.02744 0.00443 -0.01008 0.00281 44 4XZ 0.00194 0.00846 0.00095 0.00388 0.00658 45 4YZ 0.00533 -0.00303 0.00244 -0.00721 0.01096 46 6 H 1S -0.02954 -0.12423 -0.01729 -0.01676 -0.08866 47 2S -0.10972 -1.06571 -0.41166 0.45274 -1.02438 48 3PX -0.00032 -0.00121 -0.00184 0.00499 -0.00649 49 3PY -0.00330 -0.00183 0.00551 -0.00482 0.00411 50 3PZ -0.00372 0.00368 -0.00285 -0.00192 0.00344 51 7 H 1S -0.02641 0.12534 -0.01438 0.07712 -0.04694 52 2S -0.08243 1.07818 -0.38616 0.45810 -1.02312 53 3PX -0.00178 0.00010 0.00484 -0.00107 0.01024 54 3PY -0.00274 0.00220 0.00325 0.00105 0.00005 55 3PZ -0.00382 -0.00351 -0.00293 -0.00126 0.00375 56 8 H 1S 0.08718 -0.00166 0.04749 -0.00411 0.00902 57 2S 0.39911 -0.01538 0.91396 0.08376 -0.19156 58 3PX 0.00024 0.00742 -0.00103 0.00087 0.00325 59 3PY 0.00040 -0.00251 -0.00329 -0.00375 0.00666 60 3PZ 0.00120 -0.00005 0.00431 0.00119 -0.00268 61 9 C 1S -0.00138 0.00382 0.02100 -0.08555 0.00904 62 2S -0.01933 0.03449 -0.00200 0.11540 -0.01220 63 2PX 0.00413 0.08007 -0.10867 -0.26857 0.01330 64 2PY -0.21445 -0.10525 -0.01253 -0.04411 0.08167 65 2PZ 0.00854 -0.02981 -0.20434 -0.03573 0.00353 66 3S 0.14652 -0.28704 -0.38865 1.51876 -0.16050 67 3PX 0.19743 0.02667 -0.47005 -0.62843 0.07868 68 3PY -0.89425 -0.51856 -0.05421 -0.12988 -0.05075 69 3PZ 0.06625 -0.16250 -0.62238 -0.24166 0.02467 70 4XX 0.01449 -0.00230 0.00595 -0.00470 0.00383 71 4YY -0.00793 -0.00937 -0.00528 -0.02271 -0.00096 72 4ZZ -0.01157 0.02159 0.01389 0.00103 -0.00008 73 4XY -0.02747 -0.01672 0.00391 0.00306 -0.00986 74 4XZ 0.00402 -0.00385 -0.00306 -0.01323 0.00265 75 4YZ -0.00719 -0.00523 -0.00027 -0.00329 -0.00613 76 10 H 1S 0.12120 0.03769 -0.02227 -0.06836 0.05880 77 2S 0.95278 0.46340 -0.44170 -1.11364 0.11979 78 3PX -0.00361 0.00172 -0.00355 -0.00112 -0.00129 79 3PY -0.00082 0.00152 -0.00422 -0.01001 -0.00198 80 3PZ -0.00151 -0.00488 -0.00304 0.00395 -0.00005 81 11 H 1S -0.09635 -0.08453 -0.01362 -0.07917 -0.04332 82 2S -0.91607 -0.58616 -0.36706 -1.11524 0.11466 83 3PX -0.00023 0.00409 -0.00500 -0.00429 0.00290 84 3PY 0.00112 0.00019 0.00251 0.00838 -0.00316 85 3PZ 0.00476 -0.00136 -0.00329 0.00388 -0.00078 86 12 H 1S -0.03894 0.07321 0.05406 0.00987 -0.00094 87 2S -0.13085 0.29944 0.94104 -0.20800 0.02322 88 3PX 0.00177 0.00016 0.00328 -0.00781 0.00125 89 3PY -0.00661 -0.00387 0.00092 -0.00177 -0.00202 90 3PZ -0.00030 0.00083 0.00438 -0.00291 0.00031 91 13 S 1S 0.00055 -0.00013 0.01319 0.00003 -0.00001 92 2S -0.00243 0.00055 -0.05757 -0.00009 0.00004 93 2PX 0.00861 -0.02615 -0.00068 0.06294 0.00553 94 2PY 0.02606 0.00860 -0.00108 0.00550 -0.06302 95 2PZ -0.00143 0.00030 -0.03421 -0.00007 0.00003 96 3S 0.00688 -0.00159 0.16454 0.00041 -0.00020 97 3PX -0.03557 0.10806 0.00283 -0.21668 -0.01904 98 3PY -0.10775 -0.03557 0.00446 -0.01895 0.21698 99 3PZ 0.00364 -0.00070 0.08922 0.00022 -0.00011 100 4S 0.01942 -0.00439 0.45572 0.00047 -0.00009 101 4PX 0.13673 -0.41533 -0.01170 0.00516 0.00056 102 4PY 0.41540 0.13735 -0.01772 0.00079 -0.00538 103 4PZ 0.02924 -0.00735 0.65723 0.00049 -0.00010 104 5XX -0.06551 0.05311 0.02964 0.01496 -0.00790 105 5YY 0.06794 -0.05382 0.02231 -0.01493 0.00789 106 5ZZ -0.00234 0.00068 -0.04958 0.00001 -0.00001 107 5XY 0.06170 0.07719 -0.00191 0.00914 0.01723 108 5XZ -0.02775 0.08438 0.00228 0.04657 0.00414 109 5YZ -0.08450 -0.02787 0.00355 0.00413 -0.04656 31 32 33 34 35 V V V V V Eigenvalues -- -0.00496 -0.00493 0.01358 0.16090 0.17615 1 1 C 1S 0.03960 -0.00326 0.00004 0.00429 -0.02271 2 2S -0.07381 0.00614 -0.00009 0.04638 0.11598 3 2PX 0.00386 0.08815 -0.20965 -0.08207 0.08575 4 2PY 0.00958 0.07682 -0.18241 0.09413 0.05932 5 2PZ -0.30581 0.02508 0.00040 0.01271 0.06192 6 3S -0.60198 0.04912 -0.00023 -0.34816 -0.14604 7 3PX 0.07585 0.23567 -0.57851 0.04666 -0.10855 8 3PY -0.04997 0.21606 -0.50305 -0.05363 -0.07351 9 3PZ -1.04955 0.08597 0.00123 -0.07988 -0.00237 10 4XX -0.00890 0.01005 0.01107 0.00661 -0.01676 11 4YY -0.01046 -0.00845 -0.01104 0.00159 -0.01071 12 4ZZ 0.02837 -0.00233 -0.00002 0.00680 0.01844 13 4XY -0.00007 -0.00145 -0.00180 0.02085 0.03454 14 4XZ -0.00017 0.00777 -0.00631 0.00267 -0.01767 15 4YZ 0.00152 0.00665 -0.00545 -0.00310 0.02439 16 2 H 1S -0.03415 -0.00151 -0.06895 0.03041 0.04144 17 2S -0.17357 0.33549 -0.89603 0.13236 -0.02755 18 3PX 0.00129 -0.00197 -0.00247 -0.00652 -0.00045 19 3PY 0.00154 0.00062 0.00538 -0.00528 -0.00231 20 3PZ -0.00901 -0.00280 0.00471 0.00463 -0.00660 21 3 H 1S -0.03324 0.00716 0.06907 0.03031 -0.00686 22 2S -0.22401 -0.30114 0.89716 0.13224 -0.34725 23 3PX -0.00164 0.00061 0.00500 0.00614 -0.01711 24 3PY -0.00139 -0.00179 -0.00321 0.00575 0.01895 25 3PZ -0.00844 0.00422 -0.00470 0.00460 -0.01066 26 4 H 1S 0.13787 -0.01123 -0.00013 0.01427 0.07278 27 2S 1.67872 -0.13792 -0.00073 -0.09720 -0.18807 28 3PX -0.00028 0.00671 -0.00575 -0.00846 -0.00204 29 3PY 0.00143 0.00572 -0.00499 0.00971 0.00980 30 3PZ 0.00807 -0.00067 0.00000 -0.00245 -0.00572 31 5 C 1S -0.01708 0.03589 -0.00005 0.00423 -0.01171 32 2S 0.03181 -0.06694 0.00011 0.04667 0.05977 33 2PX 0.10097 0.04609 0.26284 -0.04049 0.12336 34 2PY -0.03231 -0.02052 -0.09046 -0.11813 -0.03614 35 2PZ 0.13121 -0.27725 0.00018 0.01284 0.03211 36 3S 0.25963 -0.54521 0.00059 -0.34857 -0.07531 37 3PX 0.26198 0.15566 0.72497 0.02328 -0.15492 38 3PY -0.12908 0.02973 -0.24978 0.06722 0.04464 39 3PZ 0.45033 -0.95139 0.00065 -0.07996 -0.00098 40 4XX 0.00933 -0.00629 -0.00689 0.01848 -0.00063 41 4YY -0.00106 -0.01129 0.00686 -0.01033 -0.01356 42 4ZZ -0.01216 0.02574 0.00001 0.00684 0.00951 43 4XY 0.00773 0.00361 -0.01016 -0.01301 -0.01867 44 4XZ 0.00896 0.00378 0.00787 0.00133 -0.00190 45 4YZ -0.00251 -0.00248 -0.00274 0.00380 -0.01573 46 6 H 1S 0.01832 -0.02877 -0.06900 0.03032 -0.02092 47 2S -0.20461 -0.31670 -0.89688 0.13139 -0.29491 48 3PX 0.00060 -0.00194 -0.00344 0.00783 -0.00847 49 3PY 0.00156 0.00129 -0.00484 -0.00306 -0.02131 50 3PZ 0.00692 -0.00640 0.00470 0.00460 -0.00697 51 7 H 1S 0.01046 -0.03241 0.06903 0.03045 0.03874 52 2S 0.37305 -0.04372 0.89670 0.13221 0.10175 53 3PX -0.00209 0.00112 0.00028 -0.00805 0.00173 54 3PY -0.00089 -0.00135 0.00591 0.00244 0.01050 55 3PZ 0.00057 -0.00942 -0.00471 0.00460 -0.00195 56 8 H 1S -0.05918 0.12507 0.00000 0.01437 0.03748 57 2S -0.72054 1.52165 -0.00055 -0.09732 -0.09711 58 3PX 0.00774 0.00321 0.00719 -0.00419 0.00427 59 3PY -0.00209 -0.00229 -0.00248 -0.01221 -0.00623 60 3PZ -0.00346 0.00732 0.00000 -0.00246 -0.00295 61 9 C 1S -0.02254 -0.03275 -0.00003 0.00431 0.03441 62 2S 0.04201 0.06092 0.00005 0.04627 -0.17571 63 2PX 0.01613 -0.01664 -0.05309 0.12262 0.02155 64 2PY -0.09522 0.06487 0.27277 0.02408 -0.02089 65 2PZ 0.17463 0.25245 0.00000 0.01265 -0.09417 66 3S 0.34292 0.49870 0.00024 -0.34800 0.22130 67 3PX 0.10032 0.03611 -0.14621 -0.06991 -0.02958 68 3PY -0.24939 0.19304 0.75216 -0.01365 0.02594 69 3PZ 0.59944 0.86636 0.00010 -0.07988 0.00381 70 4XX 0.00268 0.01000 -0.00420 -0.01274 0.06249 71 4YY 0.00841 0.00594 0.00418 0.02098 -0.02085 72 4ZZ -0.01621 -0.02342 0.00000 0.00679 -0.02796 73 4XY 0.00823 -0.00568 0.01195 -0.00787 0.01738 74 4XZ 0.00092 -0.00216 -0.00157 -0.00406 -0.04447 75 4YZ -0.00842 0.00553 0.00818 -0.00078 -0.00931 76 10 H 1S 0.01582 0.03027 -0.06896 0.03029 -0.02037 77 2S 0.37741 -0.01861 -0.89625 0.13212 0.32127 78 3PX 0.00095 -0.00134 0.00591 -0.00131 -0.02092 79 3PY 0.00215 0.00095 -0.00055 0.00830 -0.00490 80 3PZ 0.00208 0.00920 0.00469 0.00462 0.01355 81 11 H 1S 0.02288 0.02531 0.06899 0.03037 -0.03189 82 2S -0.14844 0.34552 0.89629 0.13285 0.24554 83 3PX -0.00142 0.00127 -0.00527 0.00187 -0.01502 84 3PY -0.00074 -0.00201 -0.00272 -0.00820 -0.00155 85 3PZ 0.00787 0.00520 -0.00471 0.00462 0.01258 86 12 H 1S -0.07870 -0.11374 0.00001 0.01421 -0.11038 87 2S -0.95857 -1.38640 -0.00005 -0.09708 0.28542 88 3PX 0.00069 -0.00200 -0.00145 0.01263 -0.01276 89 3PY -0.00727 0.00474 0.00747 0.00247 -0.00368 90 3PZ -0.00461 -0.00666 0.00000 -0.00244 0.00865 91 13 S 1S 0.00000 -0.00002 -0.00002 0.02384 -0.00003 92 2S 0.00001 0.00009 0.00005 -0.04037 0.00001 93 2PX 0.02970 0.02914 -0.00007 0.00023 0.25106 94 2PY -0.02904 0.02965 0.00009 0.00029 0.00254 95 2PZ 0.00001 0.00002 -0.00002 0.25839 -0.00020 96 3S -0.00005 -0.00021 -0.00046 0.51373 -0.00075 97 3PX -0.09341 -0.09168 0.00023 -0.00099 -1.09020 98 3PY 0.09131 -0.09321 -0.00033 -0.00123 -0.01101 99 3PZ -0.00004 -0.00005 0.00010 -1.06300 0.00084 100 4S -0.00013 -0.00088 0.00015 -0.36149 0.00125 101 4PX -0.27824 -0.27196 0.00005 0.00140 1.70720 102 4PY 0.27220 -0.27842 0.00007 0.00186 0.01728 103 4PZ -0.00012 -0.00063 -0.00071 1.40165 -0.00096 104 5XX -0.01440 -0.06393 -0.00010 0.08183 0.05339 105 5YY 0.01439 0.06399 -0.00012 0.08160 -0.05369 106 5ZZ 0.00001 -0.00006 0.00016 -0.12132 0.00019 107 5XY -0.07384 0.01654 -0.00001 -0.00001 0.03938 108 5XZ -0.02793 -0.02709 0.00005 -0.00011 -0.15745 109 5YZ 0.02705 -0.02787 -0.00005 -0.00016 -0.00157 36 37 38 39 40 V V V V V Eigenvalues -- 0.17623 0.23365 0.23368 0.25264 0.37264 1 1 C 1S 0.02663 -0.01182 0.01105 -0.00612 -0.00219 2 2S -0.13597 -0.00545 0.00490 -0.00853 0.11399 3 2PX 0.05791 -0.12517 -0.39439 0.19503 -0.29442 4 2PY 0.06825 -0.37025 -0.09785 -0.22678 0.33793 5 2PZ -0.07277 -0.19768 0.18550 -0.16280 -0.27558 6 3S 0.17078 0.21538 -0.19982 0.02139 -0.58527 7 3PX -0.07122 0.13883 0.49051 -0.13376 0.79956 8 3PY -0.08692 0.46462 0.10650 0.15753 -0.91727 9 3PZ 0.00333 0.11069 -0.10506 0.36783 0.63089 10 4XX 0.00542 -0.03190 -0.04111 0.01312 0.01359 11 4YY 0.02678 0.03586 0.03743 0.00933 0.01801 12 4ZZ -0.02164 -0.02374 0.02226 -0.05019 -0.01162 13 4XY -0.03822 0.01791 -0.00541 0.01751 -0.01852 14 4XZ 0.02482 -0.00185 0.01797 -0.03311 0.00334 15 4YZ -0.02501 0.01825 -0.00326 0.03803 -0.00391 16 2 H 1S 0.00019 0.20667 0.12402 0.12105 -0.06714 17 2S 0.35670 -0.21109 0.01298 -0.13963 -0.19328 18 3PX 0.01671 0.00702 0.00563 0.00032 -0.00062 19 3PY -0.01942 0.02205 0.00143 0.00933 -0.00284 20 3PZ 0.01183 0.00613 0.00212 0.00553 0.00143 21 3 H 1S -0.04088 -0.10963 -0.21530 0.11938 -0.06702 22 2S 0.08295 -0.02635 0.21048 -0.13883 -0.19385 23 3PX 0.00035 0.00064 0.02298 -0.00917 0.00293 24 3PY -0.00317 0.00508 0.00423 0.00103 0.00020 25 3PZ 0.00839 -0.00170 -0.00630 0.00551 0.00142 26 4 H 1S -0.08538 -0.08498 0.08002 -0.21899 -0.17745 27 2S 0.22042 0.09200 -0.08518 -0.15952 -0.24958 28 3PX 0.00989 0.00379 0.00480 -0.01433 -0.00650 29 3PY -0.00497 0.00400 0.00341 0.01654 0.00745 30 3PZ 0.00669 0.01032 -0.00963 0.00182 0.00685 31 5 C 1S -0.03298 -0.00362 -0.01574 -0.00615 -0.00218 32 2S 0.16839 -0.00171 -0.00720 -0.00860 0.11386 33 2PX -0.03773 -0.43618 0.19068 0.09654 -0.14581 34 2PY 0.03084 0.21357 0.21221 0.28399 -0.42357 35 2PZ 0.08987 -0.06065 -0.26391 -0.16393 -0.27537 36 3S -0.21149 0.06655 0.28659 0.02192 -0.58512 37 3PX 0.04650 0.52790 -0.24000 -0.06626 0.39581 38 3PY -0.04029 -0.26572 -0.28265 -0.19658 1.14988 39 3PZ -0.00379 0.03344 0.14787 0.36841 0.63024 40 4XX 0.01541 -0.02826 0.02105 0.02324 0.00303 41 4YY -0.05531 0.02939 -0.01583 -0.00079 0.02853 42 4ZZ 0.02679 -0.00716 -0.03160 -0.05028 -0.01163 43 4XY -0.02727 -0.04873 0.00054 -0.01099 0.01149 44 4XZ -0.01529 0.01289 -0.00981 -0.01636 0.00166 45 4YZ -0.04078 -0.00921 -0.01778 -0.04779 0.00481 46 6 H 1S 0.03576 -0.21144 0.11659 0.11986 -0.06700 47 2S -0.20179 0.09549 -0.18878 -0.13949 -0.19352 48 3PX -0.00232 0.01487 -0.01755 -0.00818 0.00279 49 3PY -0.01142 -0.00112 -0.00638 -0.00441 0.00092 50 3PZ -0.01164 -0.00492 0.00424 0.00551 0.00141 51 7 H 1S 0.01448 0.24068 0.01266 0.12096 -0.06692 52 2S -0.34322 -0.16803 -0.12785 -0.14011 -0.19311 53 3PX -0.00809 0.01546 0.00350 0.00380 -0.00163 54 3PY -0.02199 -0.01432 -0.01057 -0.00856 0.00241 55 3PZ -0.01342 0.00629 0.00168 0.00555 0.00142 56 8 H 1S 0.10563 -0.02556 -0.11320 -0.21939 -0.17732 57 2S -0.27253 0.02872 0.12284 -0.15863 -0.24927 58 3PX -0.00617 0.00736 -0.00194 -0.00710 -0.00321 59 3PY -0.01129 -0.00264 -0.00006 -0.02069 -0.00934 60 3PZ -0.00829 0.00317 0.01376 0.00189 0.00687 61 9 C 1S 0.00634 0.01549 0.00476 -0.00609 -0.00218 62 2S -0.03245 0.00689 0.00205 -0.00842 0.11399 63 2PX -0.02254 0.22682 0.16891 -0.29252 0.43958 64 2PY 0.13195 0.19172 -0.44917 -0.05803 0.08552 65 2PZ -0.01731 0.25937 0.07967 -0.16186 -0.27534 66 3S 0.04092 -0.28025 -0.08541 0.02063 -0.58477 67 3PX 0.02789 -0.29894 -0.21197 0.20161 -1.19376 68 3PY -0.16605 -0.23757 0.54458 0.04057 -0.23222 69 3PZ 0.00097 -0.14662 -0.04557 0.36735 0.63040 70 4XX 0.00797 0.01623 -0.01554 -0.00296 0.03077 71 4YY -0.00030 -0.02141 0.01392 0.02538 0.00082 72 4ZZ -0.00516 0.03121 0.00965 -0.05009 -0.01157 73 4XY 0.01337 -0.01030 0.05541 -0.00648 0.00700 74 4XZ -0.00888 -0.01870 -0.00895 0.04943 -0.00505 75 4YZ 0.00180 -0.00827 0.01341 0.00967 -0.00099 76 10 H 1S -0.03609 0.00400 -0.24155 0.11951 -0.06697 77 2S -0.15411 0.11685 0.17746 -0.13852 -0.19363 78 3PX 0.01413 -0.00919 -0.01281 0.00785 -0.00221 79 3PY 0.00102 0.00371 0.01763 -0.00482 0.00197 80 3PZ -0.00022 -0.00122 -0.00638 0.00548 0.00143 81 11 H 1S 0.02640 -0.13186 0.20190 0.12053 -0.06698 82 2S 0.25873 0.19600 -0.08115 -0.13905 -0.19349 83 3PX -0.02017 -0.00882 0.00035 0.00547 -0.00127 84 3PY -0.00523 -0.01753 0.01364 0.00749 -0.00264 85 3PZ 0.00503 -0.00459 0.00460 0.00551 0.00143 86 12 H 1S -0.02039 0.11207 0.03473 -0.21858 -0.17720 87 2S 0.05254 -0.11926 -0.03611 -0.16015 -0.24958 88 3PX -0.00362 -0.00036 -0.00177 0.02147 0.00972 89 3PY 0.00576 -0.00245 0.00746 0.00420 0.00189 90 3PZ 0.00160 -0.01347 -0.00412 0.00175 0.00683 91 13 S 1S -0.00003 0.00008 0.00008 -0.01765 -0.02823 92 2S 0.00003 0.00012 0.00012 -0.03546 -0.01114 93 2PX -0.00253 0.03890 0.00409 0.00005 0.00006 94 2PY 0.25106 -0.00406 0.03886 0.00009 -0.00004 95 2PZ -0.00027 -0.00031 -0.00031 0.08662 0.04553 96 3S -0.00059 0.00240 0.00248 -0.55291 -0.82532 97 3PX 0.01100 -0.17627 -0.01854 -0.00025 -0.00017 98 3PY -1.09025 0.01838 -0.17605 -0.00041 0.00017 99 3PZ 0.00113 0.00139 0.00143 -0.39005 -0.10835 100 4S 0.00087 -0.00521 -0.00517 1.03444 3.64493 101 4PX -0.01719 -0.19563 -0.02046 -0.00068 0.00085 102 4PY 1.70697 0.02064 -0.19623 -0.00032 -0.00025 103 4PZ -0.00139 -0.00231 -0.00217 0.36708 1.16811 104 5XX 0.03404 0.15976 0.12986 -0.23191 -0.04421 105 5YY -0.03427 -0.15857 -0.12856 -0.23338 -0.04458 106 5ZZ 0.00018 -0.00061 -0.00068 0.29876 0.12387 107 5XY -0.06188 0.14930 -0.18360 -0.00013 -0.00012 108 5XZ 0.00158 0.11833 0.01244 0.00037 0.00024 109 5YZ -0.15742 -0.01245 0.11861 0.00036 0.00007 41 42 43 44 45 V V V V V Eigenvalues -- 0.39644 0.39648 0.45541 0.48789 0.48791 1 1 C 1S 0.01392 -0.00498 0.01936 -0.01915 0.01519 2 2S -0.10115 0.03628 0.01452 -0.06934 0.05487 3 2PX 0.29823 -0.06624 0.00082 -0.26768 -0.17498 4 2PY -0.31623 0.14858 0.00013 -0.07218 -0.27932 5 2PZ 0.38661 -0.13868 0.36674 0.34803 -0.27433 6 3S 0.19119 -0.06987 -1.07813 0.48833 -0.38845 7 3PX -0.79353 0.15480 0.83997 0.82305 0.45061 8 3PY 0.82745 -0.40980 -0.96705 0.13390 0.84884 9 3PZ -0.96459 0.34625 -0.65609 -0.84164 0.66374 10 4XX -0.02601 0.00150 -0.01411 -0.01376 0.03937 11 4YY -0.03159 0.01910 -0.01177 -0.02803 -0.00618 12 4ZZ 0.02698 -0.00968 -0.00411 0.01102 -0.00889 13 4XY 0.04406 -0.01448 -0.00918 -0.05750 0.04106 14 4XZ -0.02892 0.00623 -0.03828 0.04508 0.03603 15 4YZ 0.03065 -0.01451 0.04386 0.01889 0.04757 16 2 H 1S 0.16201 -0.03417 -0.09296 -0.15240 0.29345 17 2S 0.28855 -0.01820 -0.44382 0.06350 0.44202 18 3PX 0.00126 0.00978 0.00682 0.02942 -0.00744 19 3PY -0.00776 -0.00957 -0.00408 0.01068 0.02881 20 3PZ -0.00481 0.01146 -0.01894 -0.01855 -0.00306 21 3 H 1S 0.14701 -0.07634 -0.09263 -0.32102 0.08074 22 2S 0.23428 -0.16917 -0.44314 -0.41647 -0.16487 23 3PX 0.00061 -0.01107 0.00303 0.02341 0.02060 24 3PY 0.00520 0.00999 -0.00740 -0.01737 0.02433 25 3PZ -0.01102 -0.00581 -0.01894 -0.00132 0.01868 26 4 H 1S 0.27952 -0.10019 0.04292 0.02475 -0.01967 27 2S 0.32412 -0.11639 0.15141 0.26155 -0.20664 28 3PX -0.01001 0.00182 -0.02117 0.02101 0.01730 29 3PY 0.01036 -0.00523 0.02419 0.00924 0.02228 30 3PZ -0.01313 0.00472 -0.03645 -0.03710 0.02924 31 5 C 1S -0.01126 -0.00955 0.01940 -0.00355 -0.02417 32 2S 0.08207 0.06942 0.01453 -0.01285 -0.08774 33 2PX -0.14546 -0.06034 0.00007 -0.38337 0.00578 34 2PY -0.32260 -0.29488 0.00130 0.10800 -0.16317 35 2PZ -0.31339 -0.26517 0.36617 0.06446 0.43878 36 3S -0.15580 -0.13203 -1.07888 0.08956 0.61647 37 3PX 0.40102 0.13878 0.41646 1.09661 0.02259 38 3PY 0.84505 0.78513 1.20890 -0.28914 0.57743 39 3PZ 0.78186 0.66187 -0.65472 -0.15539 -1.06111 40 4XX 0.00189 -0.00443 -0.01915 0.00265 -0.07661 41 4YY 0.04485 0.04397 -0.00674 -0.01050 0.02371 42 4ZZ -0.02188 -0.01854 -0.00411 0.00210 0.01400 43 4XY 0.02634 0.01349 0.00562 0.02669 0.04035 44 4XZ 0.01421 0.00566 -0.01902 0.07069 -0.00403 45 4YZ 0.03119 0.02855 -0.05505 -0.02130 0.02190 46 6 H 1S -0.11076 -0.12322 -0.09222 -0.17842 -0.27911 47 2S -0.16014 -0.24084 -0.44278 -0.41607 -0.16579 48 3PX -0.00008 -0.00699 0.00010 0.03036 -0.01018 49 3PY 0.00901 -0.01091 0.00792 0.00797 0.02782 50 3PZ 0.01234 -0.00160 -0.01894 0.01188 -0.01453 51 7 H 1S -0.13969 -0.08921 -0.09229 0.09008 -0.31854 52 2S -0.26410 -0.11862 -0.44277 0.34934 -0.27918 53 3PX -0.00030 0.00574 0.00481 0.02548 0.01859 54 3PY -0.01157 0.00909 0.00627 -0.01940 0.02225 55 3PZ 0.00050 0.01242 -0.01888 -0.01555 -0.01050 56 8 H 1S -0.22666 -0.19186 0.04273 0.00448 0.03119 57 2S -0.26278 -0.22262 0.15117 0.04820 0.32968 58 3PX 0.00513 0.00161 -0.01046 0.03343 -0.00207 59 3PY 0.01057 0.00989 -0.03040 -0.01018 0.00981 60 3PZ 0.01065 0.00901 -0.03637 -0.00689 -0.04677 61 9 C 1S -0.00264 0.01456 0.01932 0.02274 0.00901 62 2S 0.01920 -0.10576 0.01436 0.08216 0.03255 63 2PX 0.07157 -0.44746 0.00041 -0.16975 0.01538 64 2PY 0.06472 -0.07812 -0.00019 0.11784 -0.37764 65 2PZ -0.07329 0.40474 0.36754 -0.41100 -0.16319 66 3S -0.03674 0.19974 -1.07681 -0.58127 -0.23135 67 3PX -0.18353 1.18043 -1.25990 0.58924 -0.00306 68 3PY -0.19815 0.20094 -0.24482 -0.31452 1.08197 69 3PZ 0.18293 -1.00998 -0.65771 0.99419 0.39517 70 4XX 0.00944 -0.06758 -0.00536 -0.03151 -0.00347 71 4YY 0.00146 0.00732 -0.02058 0.08107 0.02306 72 4ZZ -0.00509 0.02819 -0.00410 -0.01318 -0.00524 73 4XY 0.01096 -0.01587 0.00357 -0.01605 -0.03220 74 4XZ -0.00684 0.04340 0.05710 0.02327 -0.00616 75 4YZ -0.00644 0.00755 0.01110 -0.02347 0.06945 76 10 H 1S -0.05153 0.15727 -0.09363 0.33047 -0.01525 77 2S -0.12848 0.25888 -0.44431 0.35040 -0.27757 78 3PX 0.01510 0.00025 -0.00702 0.02754 -0.00957 79 3PY 0.00179 0.00425 -0.00396 0.00852 0.03068 80 3PZ -0.00754 -0.00993 -0.01897 0.00658 0.01755 81 11 H 1S -0.00727 0.16541 -0.09354 0.23026 0.23708 82 2S 0.02900 0.28767 -0.44402 0.06558 0.44157 83 3PX -0.01440 -0.00344 -0.00798 0.02273 0.01780 84 3PY -0.00239 -0.00499 0.00106 -0.02018 0.02502 85 3PZ 0.01051 -0.00666 -0.01895 0.01682 -0.00824 86 12 H 1S -0.05291 0.29236 0.04307 -0.02941 -0.01192 87 2S -0.06159 0.33954 0.15160 -0.30888 -0.12308 88 3PX -0.00226 0.01483 0.03153 0.01052 -0.00308 89 3PY -0.00262 0.00250 0.00614 -0.01120 0.03282 90 3PZ 0.00249 -0.01376 -0.03653 0.04382 0.01738 91 13 S 1S -0.00002 -0.00002 -0.04980 -0.00007 -0.00008 92 2S -0.00004 -0.00007 -0.12866 -0.00015 -0.00017 93 2PX -0.04028 0.10319 -0.00009 0.03102 0.00575 94 2PY 0.10319 0.04024 -0.00004 -0.00577 0.03104 95 2PZ -0.00001 0.00000 0.04991 0.00006 0.00007 96 3S -0.00057 -0.00071 -1.71897 -0.00227 -0.00275 97 3PX 0.13544 -0.34705 0.00022 -0.10773 -0.01993 98 3PY -0.34703 -0.13532 0.00005 0.02002 -0.10797 99 3PZ 0.00003 -0.00008 -0.32370 -0.00038 -0.00049 100 4S 0.00229 0.00190 5.14890 0.00630 0.00774 101 4PX -0.59663 1.53008 0.00047 -0.62860 -0.11878 102 4PY 1.52907 0.59606 0.00057 0.11891 -0.62919 103 4PZ 0.00077 0.00100 2.66977 0.00327 0.00385 104 5XX -0.02271 -0.10778 -0.13575 -0.19101 -0.18212 105 5YY 0.02263 0.10757 -0.13658 0.19097 0.18226 106 5ZZ 0.00004 0.00002 -0.03178 -0.00035 -0.00056 107 5XY 0.12467 -0.02577 0.00000 -0.21041 0.22041 108 5XZ -0.09075 0.23246 -0.00021 -0.05327 -0.00987 109 5YZ 0.23223 0.09070 -0.00018 0.00996 -0.05362 46 47 48 49 50 V V V V V Eigenvalues -- 0.56395 0.58584 0.59308 0.59316 0.65038 1 1 C 1S 0.01815 -0.00009 -0.00100 0.00184 0.00271 2 2S 0.11996 -0.00082 0.01222 -0.02252 0.11081 3 2PX -0.17561 0.28998 0.01661 0.12529 -0.12597 4 2PY 0.20447 0.24853 0.11572 -0.07773 -0.39980 5 2PZ 0.16249 -0.00250 0.09100 -0.16649 -0.13938 6 3S -0.24183 0.00101 0.03345 -0.06155 -0.34735 7 3PX 0.09246 -0.88159 -0.08831 -0.33027 0.18765 8 3PY -0.11368 -0.76000 -0.32517 0.17007 0.67540 9 3PZ -0.53366 0.01118 -0.39800 0.72970 0.32988 10 4XX 0.03378 0.03890 -0.07394 -0.02486 0.03639 11 4YY 0.03437 -0.03906 0.06959 0.03263 -0.10018 12 4ZZ -0.00873 -0.00015 0.00661 -0.01197 0.07096 13 4XY -0.00379 -0.00551 -0.02636 0.07405 -0.05040 14 4XZ -0.05545 -0.06724 -0.07406 0.02277 -0.03811 15 4YZ 0.06330 -0.06009 -0.01183 -0.07714 -0.08358 16 2 H 1S 0.24590 -0.30510 -0.01136 0.10505 -0.46089 17 2S -0.19964 -0.23021 -0.34692 0.03951 1.09623 18 3PX -0.00350 -0.02134 0.01019 -0.03285 0.01365 19 3PY -0.02352 -0.02098 -0.01076 -0.00019 0.05485 20 3PZ -0.02329 0.01722 -0.01127 0.04421 0.02505 21 3 H 1S 0.24815 0.30502 -0.07889 0.06065 0.17279 22 2S -0.19787 0.23578 0.15768 0.30861 -0.21842 23 3PX 0.02355 -0.02391 -0.00925 -0.00471 0.01579 24 3PY 0.00007 -0.01754 -0.02124 0.02774 -0.01983 25 3PZ -0.02338 -0.01602 -0.03116 0.03384 -0.02296 26 4 H 1S 0.11318 -0.00365 0.11481 -0.21111 0.18085 27 2S 0.44427 -0.00466 0.17132 -0.31320 -0.38207 28 3PX -0.00797 -0.04420 -0.02423 -0.00876 -0.01163 29 3PY 0.00887 -0.03859 -0.01788 -0.01362 -0.02629 30 3PZ -0.00900 0.00012 -0.00568 0.01043 0.02176 31 5 C 1S 0.01811 -0.00010 -0.00109 -0.00177 -0.00455 32 2S 0.11974 -0.00005 0.01337 0.02193 -0.17294 33 2PX -0.08975 -0.36172 0.05302 -0.08966 -0.05171 34 2PY -0.25398 0.12389 -0.10679 -0.11357 -0.35255 35 2PZ 0.16308 0.00089 0.09955 0.16207 0.22828 36 3S -0.24088 0.00211 0.03636 0.05940 0.55002 37 3PX 0.05335 1.10214 -0.18718 0.25287 0.09803 38 3PY 0.13622 -0.37721 0.28135 0.26692 0.61538 39 3PZ -0.53459 -0.00462 -0.43473 -0.70949 -0.53404 40 4XX 0.03139 -0.02478 -0.07072 -0.02438 0.08628 41 4YY 0.03661 0.02433 0.06616 0.01672 0.01745 42 4ZZ -0.00869 0.00032 0.00703 0.01176 -0.11498 43 4XY 0.00235 -0.03506 -0.03484 0.07823 -0.05097 44 4XZ -0.02705 0.08527 -0.07244 0.01163 -0.00472 45 4YZ -0.07961 -0.02973 -0.02107 -0.07907 -0.06180 46 6 H 1S 0.24581 -0.30665 -0.08242 -0.05712 0.17300 47 2S -0.20053 -0.23417 0.14046 -0.31537 -0.58020 48 3PX 0.02216 0.02863 -0.01668 -0.00519 0.03222 49 3PY 0.00878 -0.00733 0.01757 0.02659 -0.01078 50 3PZ -0.02327 0.01635 -0.03282 -0.03219 0.00331 51 7 H 1S 0.24758 0.30297 -0.01586 -0.10386 0.29034 52 2S -0.19687 0.23366 -0.34780 -0.02253 -0.82318 53 3PX -0.01180 0.02775 0.00703 0.03025 -0.03642 54 3PY 0.02032 -0.01163 0.01434 0.01144 0.02417 55 3PZ -0.02339 -0.01691 -0.01357 -0.04363 -0.00563 56 8 H 1S 0.11303 0.00190 0.12522 0.20515 -0.29712 57 2S 0.44439 0.00110 0.18682 0.30465 0.62392 58 3PX -0.00368 0.05556 -0.02830 0.01479 -0.00170 59 3PY -0.01133 -0.01911 0.00689 -0.00970 -0.01983 60 3PZ -0.00905 -0.00005 -0.00627 -0.01014 -0.03560 61 9 C 1S 0.01815 -0.00009 0.00207 -0.00005 0.00155 62 2S 0.12020 -0.00028 -0.02566 0.00065 0.06663 63 2PX 0.26494 0.07190 -0.15791 -0.01571 -0.04715 64 2PY 0.04931 -0.37338 -0.02848 0.10339 -0.43983 65 2PZ 0.16207 -0.00066 -0.18921 0.00521 -0.08226 66 3S -0.24260 0.00162 -0.07007 0.00156 -0.20748 67 3PX -0.14477 -0.22028 0.38655 0.05270 0.09419 68 3PY -0.02166 1.13781 0.06785 -0.32620 0.72247 69 3PZ -0.53298 0.00181 0.83026 -0.02186 0.19530 70 4XX 0.03709 -0.01533 -0.05911 -0.02727 0.03242 71 4YY 0.03108 0.01500 0.06805 0.02716 -0.07006 72 4ZZ -0.00873 0.00015 -0.01376 0.00022 0.04190 73 4XY 0.00143 0.04345 -0.02723 0.08299 -0.08447 74 4XZ 0.08252 -0.01735 -0.08132 0.01619 -0.00347 75 4YZ 0.01647 0.08732 -0.01769 -0.07155 -0.10154 76 10 H 1S 0.24603 -0.30696 0.09309 -0.03758 0.28892 77 2S -0.20050 -0.22692 0.20462 0.28394 -0.51577 78 3PX -0.01862 -0.00763 0.02120 0.00442 -0.03388 79 3PY 0.01483 0.02850 0.02677 -0.01176 0.00628 80 3PZ -0.02326 0.01652 0.04412 -0.01264 -0.02770 81 11 H 1S 0.24811 0.30478 0.09529 0.03313 -0.46041 82 2S -0.19652 0.22958 0.19072 -0.29507 1.03822 83 3PX -0.01165 -0.00362 0.02967 -0.00124 0.02783 84 3PY -0.02039 0.02948 -0.01742 -0.01173 0.04698 85 3PZ -0.02339 -0.01640 0.04470 0.01034 0.02910 86 12 H 1S 0.11320 -0.00001 -0.24066 0.00586 0.10638 87 2S 0.44415 -0.00182 -0.35636 0.00980 -0.22518 88 3PX 0.01167 -0.01118 -0.00487 0.00679 -0.00128 89 3PY 0.00252 0.05706 -0.00182 -0.03407 -0.03163 90 3PZ -0.00897 0.00005 0.01180 -0.00036 0.01279 91 13 S 1S 0.01773 -0.00004 -0.00002 0.00000 0.00004 92 2S -0.00532 0.00013 -0.00002 -0.00002 0.00020 93 2PX -0.00001 0.00004 0.00430 -0.00099 0.00317 94 2PY 0.00001 -0.00002 0.00099 0.00438 0.01686 95 2PZ -0.02028 0.00006 0.00002 0.00001 -0.00015 96 3S 0.47371 -0.00063 -0.00052 -0.00016 0.00177 97 3PX 0.00002 -0.00035 0.01121 -0.00228 -0.01690 98 3PY -0.00006 0.00054 0.00232 0.01082 -0.09002 99 3PZ 0.13239 -0.00036 -0.00016 -0.00008 0.00102 100 4S -0.67830 -0.00145 0.00042 0.00020 -0.00640 101 4PX -0.00056 0.00120 -0.19963 0.04319 0.02080 102 4PY -0.00070 -0.00290 -0.04330 -0.19844 0.11105 103 4PZ -0.09325 -0.00184 0.00057 0.00041 -0.00347 104 5XX -0.32396 0.00322 0.49280 0.18447 0.15871 105 5YY -0.32326 0.00001 -0.49288 -0.18470 -0.15686 106 5ZZ 0.68825 -0.00317 -0.00002 0.00018 -0.00137 107 5XY 0.00024 -0.00647 0.21361 -0.56876 -0.19073 108 5XZ 0.00014 -0.00188 0.58833 -0.13073 -0.02156 109 5YZ -0.00004 0.00640 0.13091 0.58889 -0.11326 51 52 53 54 55 V V V V V Eigenvalues -- 0.65043 0.65522 0.66943 0.71065 0.71066 1 1 C 1S 0.00358 0.01658 0.00000 -0.00933 -0.00998 2 2S 0.13752 -0.22909 -0.00002 -0.19542 -0.20083 3 2PX 0.39468 0.04613 0.38512 -0.25551 -0.08843 4 2PY -0.02448 -0.05961 0.33495 0.11283 0.27270 5 2PZ -0.18105 -0.34542 -0.00133 -0.31976 -0.33989 6 3S -0.43654 0.21206 0.00037 0.87184 0.90804 7 3PX -0.66634 0.08710 -0.88795 0.43401 -0.05617 8 3PY 0.06497 -0.08873 -0.77189 0.01645 -0.42284 9 3PZ 0.42289 0.46209 0.00271 0.48206 0.51347 10 4XX -0.10440 -0.06997 -0.11809 -0.05199 -0.07478 11 4YY 0.02215 -0.06362 0.11788 -0.07587 -0.06088 12 4ZZ 0.09116 0.12737 0.00022 0.10744 0.11444 13 4XY -0.03998 -0.03298 0.01905 0.01769 0.02072 14 4XZ 0.08110 -0.03526 0.04293 -0.02662 -0.02362 15 4YZ 0.00764 0.03946 0.03719 0.02647 0.03162 16 2 H 1S 0.06573 -0.11151 0.34084 -0.03889 -0.03725 17 2S 0.03883 0.12364 -1.06360 0.11972 -0.20358 18 3PX 0.02141 0.01673 -0.00581 0.00989 0.00312 19 3PY -0.00562 0.01519 -0.05033 0.01159 -0.00935 20 3PZ -0.01809 -0.03217 -0.01577 -0.02489 -0.01981 21 3 H 1S -0.43367 -0.10461 -0.34146 -0.03174 -0.04518 22 2S 1.07395 0.10856 1.06563 -0.21760 0.11807 23 3PX -0.05415 -0.01657 -0.05070 0.01001 -0.01289 24 3PY -0.01099 -0.01465 0.00116 -0.00362 -0.00880 25 3PZ 0.01987 -0.03264 0.01581 -0.01836 -0.02590 26 4 H 1S 0.23570 0.54201 0.00084 0.42415 0.44966 27 2S -0.49425 -0.91367 -0.00243 -1.00679 -1.06655 28 3PX 0.02553 -0.00725 0.01267 -0.01210 -0.01448 29 3PY 0.00193 0.00798 0.01110 0.01574 0.01509 30 3PZ 0.02821 0.06208 0.00009 0.04127 0.04369 31 5 C 1S 0.00073 0.01657 0.00000 -0.00380 0.01309 32 2S 0.02472 -0.23054 -0.00026 -0.08312 0.26844 33 2PX 0.44304 0.02227 -0.48177 -0.18208 0.06875 34 2PY -0.09824 0.06921 0.16635 -0.04907 0.34628 35 2PZ -0.03465 -0.34410 -0.00056 -0.13292 0.44713 36 3S -0.08018 0.21635 0.00014 0.36589 -1.20570 37 3PX -0.72621 0.04423 1.11144 0.45907 0.00486 38 3PY 0.15593 0.12071 -0.38306 -0.03679 -0.39888 39 3PZ 0.07974 0.45869 0.00142 0.20108 -0.67507 40 4XX -0.07140 -0.08870 0.07313 -0.01297 0.07387 41 4YY 0.05566 -0.04431 -0.07318 -0.04012 0.10482 42 4ZZ 0.01741 0.12671 0.00002 0.04453 -0.15046 43 4XY -0.07883 0.02034 0.10835 0.00653 0.01975 44 4XZ 0.10264 -0.01777 -0.05346 -0.00850 0.01579 45 4YZ -0.02634 -0.05021 0.01852 -0.01348 0.04950 46 6 H 1S -0.43411 -0.10541 0.34001 -0.00931 0.05451 47 2S 0.93232 0.10882 -1.06257 -0.24465 -0.00670 48 3PX -0.04444 -0.02077 0.04643 0.01383 0.00995 49 3PY -0.02411 0.00713 0.02010 0.00484 -0.00612 50 3PZ 0.03035 -0.03257 -0.01571 -0.00462 0.03139 51 7 H 1S 0.36557 -0.10751 -0.34064 -0.01798 0.04997 52 2S -0.72628 0.11381 1.06367 0.19999 0.12961 53 3PX -0.01002 0.02093 0.02432 0.01246 -0.00549 54 3PY 0.04108 -0.00746 -0.04443 -0.01076 -0.00566 55 3PZ -0.03029 -0.03233 0.01575 -0.01330 0.02894 56 8 H 1S 0.04552 0.54067 0.00019 0.17637 -0.59254 57 2S -0.09479 -0.91026 -0.00090 -0.41929 1.40596 58 3PX 0.03195 -0.00365 -0.01583 -0.00118 0.00935 59 3PY -0.00806 -0.01023 0.00544 -0.00832 0.02593 60 3PZ 0.00546 0.06186 0.00004 0.01722 -0.05758 61 9 C 1S -0.00407 0.01659 0.00001 0.01352 -0.00325 62 2S -0.16534 -0.22746 -0.00044 0.26772 -0.06334 63 2PX 0.35418 -0.07640 0.09761 -0.35674 0.05261 64 2PY -0.10203 -0.01651 -0.50173 -0.03092 0.17377 65 2PZ 0.21077 -0.34699 -0.00029 0.45336 -0.10806 66 3S 0.51927 0.20705 0.00077 -1.21748 0.28951 67 3PX -0.62003 -0.11730 -0.22512 0.39421 -0.00202 68 3PY 0.15882 -0.02013 1.15568 -0.03287 -0.46375 69 3PZ -0.49630 0.46618 0.00062 -0.68212 0.16234 70 4XX 0.01407 -0.04009 0.04477 0.11059 -0.03166 71 4YY 0.08205 -0.09414 -0.04484 0.07051 -0.01153 72 4ZZ -0.10679 0.12809 0.00003 -0.15265 0.03641 73 4XY -0.05891 0.01234 -0.12768 0.01331 0.01209 74 4XZ 0.06324 0.05157 0.01089 -0.05217 0.01160 75 4YZ -0.02764 0.00965 -0.05584 -0.00907 0.00674 76 10 H 1S 0.36531 -0.10862 0.34185 0.05238 -0.02034 77 2S -0.96651 0.11895 -1.06600 0.11491 0.21633 78 3PX -0.02737 0.00441 -0.04075 0.00580 0.00949 79 3PY 0.04176 -0.02207 0.03025 0.00560 -0.01401 80 3PZ -0.01268 -0.03246 -0.01584 0.02957 -0.01148 81 11 H 1S 0.06811 -0.11095 -0.34203 0.05543 -0.00587 82 2S -0.34985 0.12421 1.06601 0.00641 -0.24456 83 3PX 0.01284 -0.00402 0.02638 0.00507 -0.00655 84 3PY -0.02297 0.02237 0.04336 -0.01009 -0.01333 85 3PZ 0.00984 -0.03224 0.01582 0.03158 -0.00313 86 12 H 1S -0.27333 0.54336 0.00022 -0.59971 0.14294 87 2S 0.57625 -0.91737 -0.00075 1.42157 -0.33869 88 3PX 0.02024 0.01047 0.00326 -0.02740 0.00681 89 3PY -0.00848 0.00192 -0.01661 -0.00565 0.00002 90 3PZ -0.03284 0.06234 0.00004 -0.05821 0.01385 91 13 S 1S -0.00004 -0.00708 -0.00001 -0.00006 0.00002 92 2S -0.00017 -0.03425 0.00000 -0.00015 0.00005 93 2PX -0.01688 0.00011 -0.00005 -0.01187 0.00053 94 2PY 0.00318 0.00010 0.00007 0.00048 0.01170 95 2PZ 0.00012 0.02267 0.00005 -0.00008 0.00004 96 3S -0.00148 -0.28676 -0.00015 -0.00192 0.00064 97 3PX 0.09014 -0.00053 0.00027 0.11933 -0.00522 98 3PY -0.01695 -0.00051 -0.00036 -0.00487 -0.11821 99 3PZ -0.00078 -0.15645 -0.00030 0.00019 -0.00011 100 4S 0.00559 1.03244 0.00016 0.00435 -0.00134 101 4PX -0.11150 0.00052 -0.00037 -0.30776 0.01350 102 4PY 0.02112 0.00057 0.00046 0.01277 0.30476 103 4PZ 0.00305 0.55592 -0.00008 0.00053 -0.00015 104 5XX -0.16556 -0.15277 0.00004 0.18004 -0.12800 105 5YY 0.16391 -0.15665 0.00040 -0.17868 0.12753 106 5ZZ 0.00127 0.22960 -0.00047 -0.00198 0.00070 107 5XY -0.18172 -0.00030 0.00007 0.14771 0.20628 108 5XZ 0.11323 -0.00053 -0.00038 -0.43987 0.01866 109 5YZ -0.02175 -0.00045 0.00059 0.01808 0.43774 56 57 58 59 60 V V V V V Eigenvalues -- 0.71727 0.71731 0.71844 0.80385 0.80389 1 1 C 1S 0.00562 0.00941 0.02616 -0.01142 0.05059 2 2S 0.09338 0.12109 -0.75887 0.23186 -1.02625 3 2PX 0.36552 0.12134 -0.08608 -0.02440 -0.00739 4 2PY -0.01511 -0.40238 0.10800 -0.02235 -0.00248 5 2PZ -0.12312 -0.19164 0.00085 -0.00384 0.01674 6 3S -0.46290 -0.66979 1.42492 -0.41854 1.85108 7 3PX -0.45118 -0.19015 0.27163 -0.07731 0.28875 8 3PY 0.06135 0.51748 -0.32458 0.06610 -0.33735 9 3PZ 0.35271 0.55185 0.14720 -0.04983 0.22167 10 4XX -0.08509 0.00369 0.00707 -0.01201 0.00137 11 4YY 0.04847 -0.06132 -0.01058 0.01026 0.00649 12 4ZZ 0.04879 0.07526 -0.03332 -0.00153 0.00671 13 4XY -0.03148 -0.06812 0.08401 0.00189 -0.00027 14 4XZ 0.08436 -0.02442 -0.00606 0.01270 0.00235 15 4YZ 0.04538 -0.06353 0.00956 0.01086 0.00322 16 2 H 1S 0.20298 -0.46594 0.32260 -0.07876 0.35931 17 2S -0.21509 1.03582 -0.71469 0.21548 -0.85604 18 3PX 0.00899 0.02452 -0.03409 0.01413 -0.01955 19 3PY -0.00083 0.04081 -0.03976 0.00620 -0.05075 20 3PZ -0.03030 0.01917 -0.00470 0.01088 -0.01733 21 3 H 1S -0.51688 -0.00105 0.30872 -0.08346 0.35801 22 2S 1.05188 0.21607 -0.68765 0.17397 -0.86475 23 3PX -0.04086 -0.01756 0.04315 -0.01548 0.05124 24 3PY -0.01398 -0.01543 0.02809 0.00649 0.01675 25 3PZ 0.03022 -0.01981 -0.00367 -0.00239 -0.02033 26 4 H 1S 0.12289 0.19492 0.09612 -0.07806 0.34566 27 2S -0.34443 -0.55021 -0.41993 0.19377 -0.85847 28 3PX 0.03386 -0.01692 -0.00570 -0.00208 -0.00084 29 3PY 0.02463 -0.02150 0.00777 -0.00196 0.00009 30 3PZ 0.01641 0.02650 0.02934 -0.01272 0.05633 31 5 C 1S -0.01109 0.00087 0.02614 0.04951 -0.01540 32 2S -0.14883 -0.00332 -0.75942 -1.00445 0.31232 33 2PX -0.16436 -0.29306 -0.04092 -0.01043 -0.03040 34 2PY -0.42700 0.12251 -0.13400 0.00022 0.01157 35 2PZ 0.22713 -0.01318 0.00276 0.01656 -0.00532 36 3S 0.80713 -0.01858 1.42765 1.81200 -0.56348 37 3PX 0.21835 0.33165 0.13222 0.13697 -0.05757 38 3PY 0.57621 -0.14011 0.40526 0.41291 -0.12345 39 3PZ -0.65433 0.03755 0.14260 0.21660 -0.06692 40 4XX 0.08725 0.04194 0.05597 0.00138 -0.00789 41 4YY -0.01927 -0.04594 -0.05880 0.00640 0.00543 42 4ZZ -0.08924 0.00450 -0.03404 0.00649 -0.00199 43 4XY -0.04234 0.06912 -0.05327 -0.00276 -0.01015 44 4XZ -0.01776 -0.10444 -0.00220 0.00462 0.01548 45 4YZ -0.03438 0.03774 -0.01123 -0.00243 -0.00507 46 6 H 1S 0.30147 0.41775 0.31167 0.35044 -0.11155 47 2S -0.78767 -0.72564 -0.69433 -0.84859 0.24166 48 3PX 0.04287 0.02199 0.05087 0.05273 -0.01612 49 3PY -0.00479 0.00642 -0.00989 0.00272 -0.01212 50 3PZ -0.00156 -0.03612 -0.00366 -0.02040 -0.00080 51 7 H 1S 0.25712 -0.43841 0.32311 0.35203 -0.10710 52 2S -0.70929 0.78307 -0.71648 -0.83642 0.28285 53 3PX -0.03523 0.01586 -0.04667 -0.03583 0.01831 54 3PY 0.02062 -0.02019 0.02413 0.03953 -0.00360 55 3PZ 0.00211 0.03579 -0.00464 -0.01644 0.01225 56 8 H 1S -0.23002 0.01497 0.09405 0.33814 -0.10502 57 2S 0.64886 -0.04304 -0.41433 -0.83986 0.26073 58 3PX -0.00444 -0.04684 -0.00252 -0.00102 -0.00261 59 3PY -0.00509 0.01624 -0.00926 -0.00025 0.00109 60 3PZ -0.03118 0.00215 0.02911 0.05509 -0.01712 61 9 C 1S 0.00462 -0.00916 0.02632 -0.03811 -0.03519 62 2S 0.07904 -0.14894 -0.75749 0.77290 0.71374 63 2PX -0.25992 0.37410 0.12765 0.00212 -0.00669 64 2PY 0.23587 0.21900 0.02595 -0.02301 0.02383 65 2PZ -0.10395 0.20441 -0.00776 -0.01224 -0.01124 66 3S -0.38772 0.74586 1.41585 -1.39416 -1.28730 67 3PX 0.34208 -0.51630 -0.40415 0.33029 0.30071 68 3PY -0.25601 -0.26471 -0.08021 0.05371 0.07054 69 3PZ 0.29654 -0.58233 0.16725 -0.16758 -0.15494 70 4XX -0.01214 -0.03671 -0.06999 -0.00630 0.00004 71 4YY -0.01909 0.09818 0.06356 0.00048 -0.00540 72 4ZZ 0.04141 -0.08107 -0.03011 -0.00518 -0.00479 73 4XY 0.08395 0.01051 -0.03091 0.00815 -0.00925 74 4XZ -0.03604 0.02376 0.01048 -0.00293 0.00178 75 4YZ 0.09359 0.05606 0.00238 0.01123 -0.01255 76 10 H 1S -0.51340 0.06196 0.30761 -0.27168 -0.24742 77 2S 1.02173 -0.34102 -0.68213 0.63328 0.61315 78 3PX 0.02300 -0.00724 -0.01668 0.03045 0.01562 79 3PY -0.03356 0.02788 0.04803 -0.02894 -0.03432 80 3PZ 0.03192 0.01668 -0.00432 0.00956 0.01809 81 11 H 1S 0.24901 0.45145 0.31017 -0.26850 -0.25114 82 2S -0.31843 -1.02510 -0.68703 0.66220 0.58270 83 3PX -0.00818 -0.00486 0.00250 0.00297 0.01717 84 3PY 0.00013 -0.04876 -0.05094 0.04063 0.03514 85 3PZ -0.03214 -0.01606 -0.00453 0.01883 0.00813 86 12 H 1S 0.10405 -0.20551 0.10595 -0.26079 -0.24086 87 2S -0.29113 0.57517 -0.44547 0.64736 0.59794 88 3PX -0.01135 0.00126 0.00950 -0.00012 -0.00085 89 3PY 0.04279 0.02324 0.00199 -0.00205 0.00200 90 3PZ 0.01386 -0.02742 0.03050 -0.04250 -0.03925 91 13 S 1S 0.00013 -0.00017 -0.01218 0.00000 0.00000 92 2S 0.00036 -0.00050 -0.03570 0.00001 -0.00002 93 2PX -0.00633 0.02201 -0.00032 0.01482 0.02023 94 2PY -0.02208 -0.00636 -0.00012 0.02024 -0.01483 95 2PZ 0.00016 -0.00021 -0.01546 -0.00001 -0.00001 96 3S 0.00452 -0.00599 -0.42318 0.00005 -0.00004 97 3PX 0.04272 -0.14856 0.00192 -0.12299 -0.16784 98 3PY 0.14922 0.04308 0.00072 -0.16784 0.12301 99 3PZ -0.00030 0.00030 0.02485 0.00007 0.00003 100 4S -0.01053 0.01416 0.98130 -0.00022 0.00009 101 4PX -0.12732 0.44121 -0.00564 0.38347 0.52325 102 4PY -0.44314 -0.12825 -0.00209 0.52305 -0.38341 103 4PZ -0.00149 0.00229 0.14534 -0.00028 -0.00005 104 5XX 0.09916 -0.08411 0.13448 -0.33546 -0.12639 105 5YY -0.10223 0.08788 0.13204 0.33572 0.12647 106 5ZZ 0.00448 -0.00569 -0.40592 -0.00025 -0.00014 107 5XY -0.10116 -0.11616 0.00018 0.14620 -0.38754 108 5XZ -0.07954 0.27656 -0.00238 0.24371 0.33259 109 5YZ -0.27893 -0.08077 -0.00100 0.33225 -0.24367 61 62 63 64 65 V V V V V Eigenvalues -- 1.09283 1.10779 1.10803 1.21617 1.24088 1 1 C 1S 0.09844 0.07409 0.08462 0.00001 -0.00069 2 2S 1.03052 1.01220 1.15770 0.00066 0.03499 3 2PX -0.00116 -0.21316 -0.02522 0.08071 -0.05730 4 2PY 0.00177 0.02537 0.22045 0.07050 0.00338 5 2PZ -0.09834 -0.01154 -0.01304 -0.00018 0.03769 6 3S -3.72160 -2.58313 -2.94713 -0.00111 0.00002 7 3PX 0.64975 0.54228 0.02999 -0.27284 0.13856 8 3PY -0.74626 -0.03502 -0.54830 -0.23764 0.00149 9 3PZ 0.51980 0.05037 0.05574 0.00059 -0.21020 10 4XX 0.05401 0.06743 0.05412 0.22285 0.00141 11 4YY 0.07307 0.05679 0.08796 -0.22240 -0.07417 12 4ZZ 0.04498 0.04313 0.04939 -0.00049 0.06736 13 4XY -0.07968 -0.05230 -0.05668 -0.03589 0.21464 14 4XZ -0.04600 0.01990 0.01155 0.24670 0.20721 15 4YZ 0.05348 -0.01155 -0.02289 0.21548 -0.17268 16 2 H 1S 0.27541 0.26951 0.31811 -0.02143 -0.03472 17 2S 0.25062 0.54495 0.01306 -0.16852 0.02247 18 3PX 0.03570 0.05904 -0.00938 -0.09486 -0.12083 19 3PY -0.01729 -0.02507 -0.01389 0.06861 0.04713 20 3PZ 0.00723 0.00411 -0.00856 -0.12767 -0.00677 21 3 H 1S 0.27517 0.27944 0.30977 0.02157 -0.00074 22 2S 0.25198 -0.06081 0.54124 0.16882 -0.08444 23 3PX 0.01242 0.01259 0.01858 0.05497 0.00411 24 3PY -0.03824 0.01591 -0.06055 -0.10366 0.09922 25 3PZ 0.00773 -0.00894 0.00275 0.12763 0.04197 26 4 H 1S 0.30147 0.25973 0.29703 -0.00003 0.05493 27 2S -0.06827 0.39088 0.44909 0.00012 0.08326 28 3PX -0.06942 0.04153 -0.00245 0.07566 0.12845 29 3PY 0.07977 0.00262 -0.04095 0.06610 -0.11244 30 3PZ -0.00297 0.00398 0.00456 -0.00012 0.00952 31 5 C 1S 0.09800 0.03684 -0.10668 -0.00003 -0.00051 32 2S 1.02472 0.50313 -1.45780 -0.00056 0.01979 33 2PX -0.00011 -0.19666 0.01571 -0.10123 -0.05386 34 2PY -0.00131 -0.01563 0.23712 0.03498 -0.00698 35 2PZ -0.09829 -0.00613 0.01647 0.00002 0.02281 36 3S -3.70667 -1.28549 3.71839 0.00147 0.00373 37 3PX 0.32033 0.52047 -0.02091 0.34179 0.13630 38 3PY 0.93384 0.02239 -0.57467 -0.11822 0.01000 39 3PZ 0.51962 0.02690 -0.07165 0.00002 -0.12737 40 4XX 0.00855 0.02228 -0.03605 -0.13802 0.07652 41 4YY 0.11762 0.03943 -0.14290 0.13821 -0.12071 42 4ZZ 0.04488 0.02144 -0.06209 -0.00022 0.04076 43 4XY 0.04924 0.02891 -0.04078 -0.20485 -0.06954 44 4XZ -0.02281 0.01220 -0.00696 -0.30961 0.10007 45 4YZ -0.06665 0.00689 -0.03057 0.10666 0.13636 46 6 H 1S 0.27363 0.14251 -0.39327 -0.02166 0.00883 47 2S 0.25065 -0.25938 -0.47924 -0.16851 -0.08265 48 3PX -0.00287 0.01839 -0.00155 -0.01195 0.03097 49 3PY 0.03971 -0.03276 -0.05466 -0.11672 -0.04429 50 3PZ 0.00751 -0.00931 0.00079 -0.12759 0.03931 51 7 H 1S 0.27380 0.13026 -0.39719 0.02144 -0.03109 52 2S 0.24941 0.50076 -0.21780 0.16859 0.04445 53 3PX 0.02651 0.04739 -0.00418 0.06210 -0.05889 54 3PY 0.02936 0.03868 -0.02580 0.09931 -0.06614 55 3PZ 0.00746 0.00696 0.00631 0.12765 -0.01788 56 8 H 1S 0.30005 0.12909 -0.37412 -0.00014 0.03300 57 2S -0.07077 0.19288 -0.56336 -0.00008 0.04981 58 3PX -0.03435 0.04318 0.00179 -0.09497 0.05898 59 3PY -0.09993 -0.00194 -0.03907 0.03278 0.08809 60 3PZ -0.00295 0.00196 -0.00570 -0.00003 0.00573 61 9 C 1S 0.09869 -0.11019 0.02121 -0.00001 0.00100 62 2S 1.03393 -1.50737 0.29091 -0.00022 -0.05687 63 2PX 0.00241 -0.24029 0.00960 0.02046 -0.06462 64 2PY 0.00093 -0.00961 0.19306 -0.10511 -0.00523 65 2PZ -0.09838 0.01714 -0.00293 0.00007 -0.06011 66 3S -3.73000 3.83970 -0.73792 0.00072 0.00368 67 3PX -0.97181 0.57272 -0.00931 -0.06892 0.14651 68 3PY -0.19040 0.01193 -0.51424 0.35517 0.00964 69 3PZ 0.51934 -0.07294 0.01212 -0.00026 0.33572 70 4XX 0.12880 -0.15490 0.02402 -0.08468 0.33904 71 4YY -0.00119 -0.03008 0.01170 0.08464 -0.22221 72 4ZZ 0.04506 -0.06430 0.01241 0.00004 -0.10833 73 4XY 0.03038 -0.02559 0.02137 0.24048 0.13402 74 4XZ 0.06949 0.03214 -0.00468 0.06230 0.42047 75 4YZ 0.01365 0.00447 -0.01038 -0.32217 0.07376 76 10 H 1S 0.27608 -0.41007 0.07252 -0.02154 0.02513 77 2S 0.25316 -0.28424 0.46369 -0.16860 0.05890 78 3PX -0.03341 0.03194 -0.04072 0.10709 -0.12347 79 3PY -0.02269 0.00631 -0.04097 0.04802 -0.12970 80 3PZ 0.00748 0.00543 0.00780 -0.12782 -0.03276 81 11 H 1S 0.27627 -0.40742 0.08527 0.02149 0.03119 82 2S 0.25119 -0.43785 -0.32472 0.16857 0.04006 83 3PX -0.03918 0.04962 0.03747 -0.11698 -0.17051 84 3PY 0.00839 -0.00282 -0.02341 0.00412 0.07103 85 3PZ 0.00736 0.00210 -0.00932 0.12790 -0.02380 86 12 H 1S 0.30236 -0.38673 0.07454 0.00002 -0.08853 87 2S -0.06652 -0.58457 0.11457 0.00007 -0.13250 88 3PX 0.10399 0.03891 0.00059 0.01901 0.26679 89 3PY 0.02023 -0.00086 -0.04354 -0.09893 0.04768 90 3PZ -0.00297 -0.00596 0.00117 0.00001 -0.01530 91 13 S 1S -0.02804 -0.00007 0.00009 0.00001 0.00001 92 2S -0.17233 -0.00047 0.00054 0.00003 0.00013 93 2PX 0.00009 -0.05115 -0.00003 -0.00001 0.00381 94 2PY 0.00014 -0.00001 0.05116 0.00000 0.00022 95 2PZ -0.02096 -0.00005 0.00005 0.00001 0.00002 96 3S -1.36872 -0.00357 0.00432 0.00030 0.00080 97 3PX -0.00060 0.33321 0.00017 0.00004 0.01035 98 3PY -0.00090 0.00006 -0.33331 -0.00005 0.00037 99 3PZ 0.09966 0.00021 -0.00020 0.00000 -0.00014 100 4S 6.29029 0.01699 -0.01930 -0.00113 -0.00426 101 4PX -0.00096 0.88452 0.00075 0.00038 -0.21776 102 4PY -0.00159 0.00059 -0.88257 -0.00068 -0.01157 103 4PZ 2.17645 0.00605 -0.00695 -0.00056 -0.00119 104 5XX 0.23784 -0.21100 0.13724 -0.00001 0.12244 105 5YY 0.23521 0.21205 -0.13841 0.00007 -0.12299 106 5ZZ -0.47149 -0.00109 0.00119 -0.00004 0.00055 107 5XY -0.00036 -0.15900 -0.24440 0.00015 0.08210 108 5XZ -0.00010 0.19500 0.00000 -0.00021 0.16285 109 5YZ -0.00036 -0.00008 -0.19457 0.00005 0.00841 66 67 68 69 70 V V V V V Eigenvalues -- 1.24093 1.31730 1.31735 1.39909 1.74934 1 1 C 1S 0.00084 -0.01247 0.00244 0.05655 0.01112 2 2S -0.04488 -0.04707 0.00863 0.53374 0.28701 3 2PX 0.00920 -0.02425 0.02351 -0.00200 -0.03276 4 2PY -0.05983 0.03542 0.00900 0.00238 0.03755 5 2PZ -0.04776 0.07492 -0.01478 0.00463 -0.02377 6 3S 0.00166 0.39367 -0.07712 -2.29704 -0.96187 7 3PX -0.01271 -0.09333 -0.25045 0.64398 0.53782 8 3PY 0.14208 0.00214 -0.23492 -0.73802 -0.61679 9 3PZ 0.26684 -0.33141 0.06547 -0.05347 0.20781 10 4XX 0.02181 0.02395 0.29543 0.03122 -0.03670 11 4YY 0.07121 -0.10660 -0.27863 -0.02179 -0.13472 12 4ZZ -0.08614 0.05156 -0.01068 0.05580 0.03990 13 4XY -0.27749 0.05546 -0.05836 0.22127 0.40598 14 4XZ -0.19739 0.11454 0.33248 0.20951 -0.18887 15 4YZ 0.27820 0.00548 0.30745 -0.24245 0.21643 16 2 H 1S 0.00941 -0.03752 -0.09185 0.08983 -0.10712 17 2S 0.08158 -0.03002 -0.00303 -0.02105 -0.02496 18 3PX 0.13147 -0.03756 -0.11875 -0.13933 -0.07810 19 3PY -0.02161 0.02073 0.10494 0.03657 0.11806 20 3PZ -0.04159 -0.04068 -0.17852 0.04257 0.00479 21 3 H 1S 0.03584 0.00025 0.09865 0.08890 -0.10762 22 2S -0.00293 -0.02612 0.01362 -0.02107 -0.02515 23 3PX 0.02980 0.01926 0.08676 -0.01726 -0.10616 24 3PY -0.15415 -0.01342 -0.13647 0.14355 0.09375 25 3PZ -0.00331 0.03068 0.18066 0.04190 0.00519 26 4 H 1S -0.07029 -0.05197 0.01029 0.24567 -0.00875 27 2S -0.10499 0.19033 -0.03792 0.05717 -0.03998 28 3PX -0.12781 0.05022 0.11678 0.09802 -0.09788 29 3PY 0.17442 -0.00895 0.11154 -0.11334 0.11194 30 3PZ -0.01211 -0.01059 0.00200 0.02892 -0.05828 31 5 C 1S -0.00101 0.00839 0.00959 0.05646 0.01112 32 2S 0.05327 0.03153 0.03628 0.53247 0.28693 33 2PX -0.00116 -0.00792 0.02577 -0.00097 -0.01622 34 2PY -0.06357 0.03300 0.02576 -0.00262 -0.04712 35 2PZ 0.05653 -0.05028 -0.05738 0.00464 -0.02382 36 3S -0.00197 -0.26440 -0.30300 -2.29384 -0.96168 37 3PX -0.00355 0.26283 -0.20236 0.31872 0.26631 38 3PY 0.14494 -0.04556 0.12111 0.92503 0.77389 39 3PZ -0.31548 0.22253 0.25381 -0.05347 0.20807 40 4XX 0.16641 -0.13936 0.11794 0.15691 0.19413 41 4YY -0.27571 0.19526 -0.05483 -0.14725 -0.36593 42 4ZZ 0.10116 -0.03496 -0.03921 0.05549 0.04024 43 4XY -0.20720 -0.17673 0.20882 -0.13766 -0.25224 44 4XZ 0.11143 -0.34384 0.26989 0.10400 -0.09341 45 4YZ 0.38527 0.06784 -0.14989 0.30279 -0.27171 46 6 H 1S -0.03470 -0.06049 0.07819 0.08900 -0.10740 47 2S -0.02083 0.01225 0.02739 -0.02116 -0.02506 48 3PX 0.04045 -0.02776 0.01520 0.03783 -0.06335 49 3PY -0.17323 -0.11293 0.11435 -0.13925 -0.12657 50 3PZ 0.01514 -0.13439 0.12447 0.04214 0.00478 51 7 H 1S -0.01860 0.08558 -0.04965 0.08909 -0.10733 52 2S -0.07205 0.02519 0.01577 -0.02099 -0.02505 53 3PX -0.13564 0.06410 -0.03945 -0.11549 -0.02830 54 3PY -0.09146 0.11273 -0.09218 -0.08630 -0.13887 55 3PZ 0.03792 0.14112 -0.11671 0.04241 0.00514 56 8 H 1S 0.08277 0.03498 0.03996 0.24530 -0.00897 57 2S 0.12470 -0.12775 -0.14582 0.05668 -0.04013 58 3PX 0.07247 -0.12566 0.09266 0.04866 -0.04818 59 3PY 0.24396 0.01516 -0.06378 0.14148 -0.14078 60 3PZ 0.01416 0.00708 0.00818 0.02882 -0.05831 61 9 C 1S 0.00006 0.00408 -0.01199 0.05663 0.01114 62 2S -0.00940 0.01545 -0.04508 0.53471 0.28723 63 2PX 0.00066 -0.01810 0.03892 0.00327 0.04901 64 2PY -0.05252 0.01969 0.01543 0.00059 0.00952 65 2PZ -0.00847 -0.02459 0.07238 0.00455 -0.02379 66 3S 0.00384 -0.12916 0.37843 -2.29952 -0.96214 67 3PX -0.00457 0.04314 0.08056 -0.96211 -0.80391 68 3PY 0.13478 -0.32907 -0.09901 -0.18697 -0.15646 69 3PZ 0.04732 0.10873 -0.32011 -0.05349 0.20799 70 4XX 0.05340 0.13602 -0.05483 -0.17483 -0.41485 71 4YY -0.03692 -0.10901 -0.02506 0.18425 0.24356 72 4ZZ -0.01537 -0.01684 0.04998 0.05595 0.03975 73 4XY 0.00304 -0.29239 -0.12589 -0.08365 -0.15396 74 4XZ 0.04881 -0.06074 -0.09614 -0.31466 0.28226 75 4YZ 0.06476 0.43323 0.13265 -0.06157 0.05499 76 10 H 1S 0.02499 0.09800 0.01343 0.08955 -0.10745 77 2S -0.06069 0.01736 -0.02449 -0.02102 -0.02526 78 3PX -0.04523 -0.14795 -0.04306 0.10168 0.14140 79 3PY -0.01848 -0.05426 -0.00575 0.10255 0.00861 80 3PZ 0.02677 0.17498 0.05415 0.04213 0.00484 81 11 H 1S -0.01770 -0.08588 -0.04919 0.08970 -0.10743 82 2S 0.07413 0.00121 -0.02971 -0.02092 -0.02514 83 3PX 0.00186 0.15065 0.06268 0.13256 0.13438 84 3PY 0.02030 0.01074 -0.00539 -0.05691 0.04502 85 3PZ -0.03472 -0.17168 -0.06375 0.04238 0.00496 86 12 H 1S -0.01281 0.01703 -0.05000 0.24605 -0.00869 87 2S -0.01913 -0.06248 0.18393 0.05753 -0.04003 88 3PX 0.03206 -0.01703 -0.04795 -0.14724 0.14597 89 3PY 0.03588 0.15531 0.04461 -0.02876 0.02853 90 3PZ -0.00214 0.00347 -0.01015 0.02898 -0.05828 91 13 S 1S 0.00000 0.00000 -0.00002 -0.03074 0.03049 92 2S 0.00007 0.00001 -0.00002 -0.11609 -0.21940 93 2PX -0.00022 0.00071 -0.00123 0.00003 0.00000 94 2PY 0.00382 -0.00127 -0.00075 0.00004 -0.00004 95 2PZ 0.00002 0.00000 0.00002 -0.00346 -0.07926 96 3S 0.00033 -0.00007 -0.00081 -1.29819 0.53307 97 3PX -0.00034 0.02684 -0.04693 -0.00012 -0.00001 98 3PY 0.01035 -0.04675 -0.02668 -0.00021 0.00014 99 3PZ -0.00011 -0.00002 -0.00019 -0.06345 0.32678 100 4S -0.00201 -0.00002 0.00182 4.81063 2.54173 101 4PX 0.01169 -0.39019 0.68100 -0.00067 0.00003 102 4PY -0.21732 0.68133 0.39042 -0.00053 0.00030 103 4PZ -0.00044 0.00000 0.00122 2.23344 0.92689 104 5XX 0.07092 0.00848 0.15084 -0.05432 -0.18505 105 5YY -0.07124 -0.00851 -0.15124 -0.05415 -0.18571 106 5ZZ 0.00032 0.00005 0.00044 0.16428 -0.42048 107 5XY -0.14178 -0.17416 0.01028 -0.00001 0.00006 108 5XZ -0.00845 -0.09047 0.15789 -0.00028 0.00004 109 5YZ 0.16275 0.15805 0.09066 -0.00027 0.00015 71 72 73 74 75 V V V V V Eigenvalues -- 1.81890 1.81895 1.82555 1.82575 1.84382 1 1 C 1S 0.00067 -0.00181 0.01187 0.00104 -0.00160 2 2S 0.00507 -0.01366 0.13650 0.01170 0.00742 3 2PX 0.02838 0.02597 0.01233 -0.00206 -0.04793 4 2PY 0.03473 -0.00670 -0.01387 -0.00404 -0.02874 5 2PZ 0.01345 -0.03982 -0.08540 -0.00760 0.02501 6 3S 0.00178 -0.00946 -0.45675 -0.03906 -0.03151 7 3PX -0.15741 -0.07833 0.06859 0.03102 0.28306 8 3PY -0.15308 -0.02470 -0.08266 0.01560 0.06134 9 3PZ -0.06983 0.20636 0.43447 0.03855 -0.07850 10 4XX -0.10125 -0.11385 -0.21130 0.00135 0.27211 11 4YY 0.14853 -0.02612 -0.20146 -0.03813 -0.17856 12 4ZZ -0.04185 0.12410 0.39838 0.03569 -0.12435 13 4XY 0.02149 0.00401 -0.02669 -0.00607 0.10663 14 4XZ 0.09380 0.00534 0.00737 -0.01356 -0.18278 15 4YZ 0.06448 0.05382 -0.00514 -0.01306 -0.04842 16 2 H 1S -0.14707 -0.01913 0.16816 0.04734 0.10871 17 2S -0.02113 0.02245 0.00634 -0.01096 -0.00119 18 3PX -0.16796 -0.06304 -0.03132 0.18725 -0.22498 19 3PY 0.01814 0.00137 -0.02289 0.02002 -0.04175 20 3PZ 0.35972 0.06830 -0.14696 -0.28083 0.10269 21 3 H 1S 0.12809 0.07625 0.17383 -0.01651 -0.32123 22 2S 0.00281 0.03036 0.00391 0.01166 0.04624 23 3PX -0.00928 0.00319 0.01882 0.05027 -0.14355 24 3PY -0.17256 -0.05226 -0.00259 0.18502 -0.16773 25 3PZ -0.32682 -0.16557 -0.19101 0.25021 0.06304 26 4 H 1S 0.04052 -0.11938 -0.30141 -0.02710 0.10004 27 2S 0.01983 -0.05858 -0.03912 -0.00336 -0.01593 28 3PX 0.35945 0.13273 0.09651 -0.25124 -0.12832 29 3PY 0.31880 0.09723 -0.06776 -0.23245 0.04914 30 3PZ 0.02167 -0.06575 -0.19162 -0.01683 0.05022 31 5 C 1S -0.00182 0.00035 0.01191 0.00102 0.00205 32 2S -0.01332 0.00277 0.13683 0.01169 -0.00949 33 2PX 0.01592 0.04181 0.00566 0.00458 0.02880 34 2PY 0.01880 -0.01916 0.01756 0.00027 0.00343 35 2PZ -0.04166 0.00821 -0.08536 -0.00775 -0.03203 36 3S -0.01259 0.00219 -0.45772 -0.03919 0.03960 37 3PX -0.05224 -0.21219 0.03785 -0.02927 -0.17167 38 3PY -0.01709 0.08011 0.10127 0.01929 -0.12866 39 3PZ 0.21584 -0.04256 0.43418 0.03921 0.10071 40 4XX -0.09120 -0.06547 -0.22345 -0.03279 -0.24465 41 4YY -0.05583 0.09419 -0.18926 -0.00423 0.12450 42 4ZZ 0.13038 -0.02557 0.39834 0.03574 0.15940 43 4XY -0.02112 -0.11937 0.01847 -0.01693 0.02034 44 4XZ 0.00871 0.11316 0.00076 0.01815 0.11028 45 4YZ -0.04375 -0.03110 0.00898 -0.00550 0.07416 46 6 H 1S 0.05764 0.13617 0.16794 0.04730 0.23740 47 2S 0.03006 0.00719 0.00603 -0.01072 -0.03986 48 3PX -0.00639 -0.07475 0.03627 -0.11123 0.11152 49 3PY 0.02754 0.16158 -0.01706 0.15244 -0.01873 50 3PZ -0.11893 -0.34569 -0.14450 -0.28144 -0.09698 51 7 H 1S 0.00287 -0.14834 0.17405 -0.01685 0.03361 52 2S 0.02496 -0.01775 0.00402 0.01190 -0.01732 53 3PX -0.03721 -0.15576 -0.00577 -0.18573 0.10838 54 3PY -0.01358 -0.08209 0.01789 -0.04903 0.05586 55 3PZ 0.01673 0.36571 -0.19338 0.25096 -0.11403 56 8 H 1S -0.12504 0.02465 -0.30138 -0.02716 -0.12795 57 2S -0.06079 0.01193 -0.03852 -0.00378 0.02001 58 3PX 0.09460 0.46962 0.00743 0.32769 0.08030 59 3PY -0.01710 -0.16479 0.11835 -0.10196 0.13571 60 3PZ -0.06880 0.01372 -0.19167 -0.01709 -0.06435 61 9 C 1S 0.00131 0.00145 0.01181 0.00103 -0.00041 62 2S 0.01016 0.01082 0.13621 0.01173 0.00215 63 2PX 0.00825 0.02305 -0.01788 -0.00248 0.01817 64 2PY 0.03737 -0.02661 -0.00397 0.00423 -0.07903 65 2PZ 0.02720 0.03151 -0.08480 -0.00748 0.00685 66 3S 0.00427 0.00761 -0.45497 -0.03898 -0.00892 67 3PX 0.01067 -0.05410 -0.10627 -0.00180 -0.10892 68 3PY -0.17554 0.14363 -0.01718 -0.03675 0.35953 69 3PZ -0.14110 -0.16344 0.43120 0.03788 -0.02154 70 4XX 0.00836 0.08644 -0.18292 -0.02414 0.09836 71 4YY 0.08683 0.02440 -0.22760 -0.01200 -0.07259 72 4ZZ -0.08424 -0.09813 0.39617 0.03497 -0.03409 73 4XY 0.10693 -0.09395 0.00787 0.02425 -0.34640 74 4XZ -0.04265 -0.01428 -0.00855 -0.00477 0.06983 75 4YZ 0.08340 -0.08218 -0.00370 0.01948 -0.24042 76 10 H 1S 0.09054 -0.11710 0.16688 0.04848 -0.34549 77 2S -0.00879 -0.02942 0.00587 -0.01087 0.04109 78 3PX -0.07793 0.06932 -0.00326 -0.07731 -0.03702 79 3PY -0.11426 0.09000 0.04040 -0.17355 -0.32194 80 3PZ -0.23832 0.27496 -0.14280 -0.28384 -0.00636 81 11 H 1S -0.12841 0.07249 0.17313 -0.01837 0.28775 82 2S -0.02772 -0.01267 0.00402 0.01173 -0.02901 83 3PX 0.11246 -0.10118 -0.01331 0.13651 0.17645 84 3PY -0.06689 0.06892 -0.01371 -0.13658 -0.27441 85 3PZ 0.30411 -0.19822 -0.19289 0.25411 0.05130 86 12 H 1S 0.08139 0.09439 -0.29914 -0.02645 0.02739 87 2S 0.04057 0.04666 -0.03922 -0.00341 -0.00417 88 3PX -0.06389 0.07370 -0.10560 -0.07632 0.05060 89 3PY 0.37455 -0.32289 -0.05347 0.33864 -0.08739 90 3PZ 0.04465 0.05188 -0.19046 -0.01676 0.01372 91 13 S 1S 0.00001 0.00000 0.00273 0.00024 0.00000 92 2S -0.00024 0.00001 -0.05093 -0.00437 -0.00001 93 2PX -0.00445 -0.00770 -0.00009 -0.00001 0.00034 94 2PY -0.00770 0.00442 -0.00006 -0.00004 0.02882 95 2PZ -0.00007 0.00000 -0.01387 -0.00119 0.00000 96 3S -0.00018 0.00010 -0.02697 -0.00213 -0.00008 97 3PX 0.01787 0.03090 0.00042 0.00006 -0.00148 98 3PY 0.03091 -0.01773 0.00026 0.00018 -0.12601 99 3PZ 0.00024 0.00000 0.05000 0.00429 0.00002 100 4S 0.00479 -0.00040 1.02713 0.08804 0.00064 101 4PX 0.06943 0.12026 0.00127 0.00022 -0.00092 102 4PY 0.12100 -0.06986 0.00037 0.00058 -0.09949 103 4PZ 0.00118 -0.00023 0.20826 0.01711 0.00016 104 5XX -0.00693 -0.00341 0.00722 0.00071 0.01388 105 5YY 0.00691 0.00344 0.00784 0.00080 -0.01383 106 5ZZ -0.00055 -0.00001 -0.14216 -0.01246 -0.00005 107 5XY 0.00405 -0.00801 -0.00004 -0.00004 -0.02377 108 5XZ 0.01227 0.02117 0.00025 0.00004 -0.00101 109 5YZ 0.02118 -0.01217 0.00016 0.00012 -0.09023 76 77 78 79 80 V V V V V Eigenvalues -- 1.84391 1.87301 1.87317 1.89734 1.91305 1 1 C 1S 0.00143 -0.00609 -0.00474 0.00002 0.01067 2 2S -0.00682 -0.05299 -0.04062 0.00025 0.10608 3 2PX -0.04092 -0.00988 -0.04553 0.11074 -0.09839 4 2PY -0.04731 0.04856 0.00551 0.09629 -0.03563 5 2PZ -0.02229 0.09491 0.07456 -0.00018 0.01753 6 3S 0.02828 0.26044 0.20216 -0.00078 -0.25915 7 3PX 0.13358 -0.15458 0.12932 -0.43634 0.42022 8 3PY 0.28156 -0.06923 0.16231 -0.37973 -0.04378 9 3PZ 0.06964 -0.56193 -0.44144 0.00053 0.01538 10 4XX 0.17721 0.16766 0.20602 -0.28150 0.17685 11 4YY -0.26080 0.24854 0.12024 0.28171 -0.20700 12 4ZZ 0.11122 -0.37993 -0.29797 -0.00018 -0.00889 13 4XY -0.16328 -0.02770 -0.03352 0.04546 0.17980 14 4XZ -0.09468 0.15683 0.01786 0.19243 -0.17704 15 4YZ -0.18102 -0.07738 -0.15223 0.16680 0.05807 16 2 H 1S 0.33632 -0.19421 -0.00645 -0.33848 0.09398 17 2S -0.04656 -0.01609 -0.00201 -0.02611 0.04345 18 3PX -0.21405 0.10969 -0.08183 0.15554 -0.09132 19 3PY -0.12496 0.01218 -0.05194 0.13467 -0.02679 20 3PZ -0.05057 0.11327 0.23430 0.02098 0.03897 21 3 H 1S -0.14689 -0.05177 -0.18649 0.33872 -0.21131 22 2S 0.00669 -0.00571 -0.01493 0.02618 -0.05801 23 3PX -0.08978 0.05539 -0.04085 0.15505 -0.17100 24 3PY -0.23876 0.04786 -0.12046 0.13539 -0.01696 25 3PZ -0.09629 0.25582 0.05573 -0.02133 -0.01914 26 4 H 1S -0.08897 0.39476 0.31009 -0.00002 0.03610 27 2S 0.01380 -0.00089 -0.00054 0.00001 0.01622 28 3PX 0.01665 -0.09446 0.02324 0.07451 -0.02993 29 3PY -0.12874 0.01208 0.09429 0.06476 0.07715 30 3PZ -0.04460 0.20099 0.15761 -0.00015 -0.01490 31 5 C 1S 0.00068 0.00717 -0.00285 0.00001 0.01564 32 2S -0.00335 0.06166 -0.02453 0.00008 0.15564 33 2PX -0.07307 0.00259 -0.04113 -0.13882 -0.09940 34 2PY 0.02944 0.05297 -0.00727 0.04770 -0.02432 35 2PZ -0.01034 -0.11211 0.04451 0.00001 0.02556 36 3S 0.01373 -0.30517 0.12142 -0.00035 -0.37997 37 3PX 0.32372 0.11106 0.22154 0.54727 0.38752 38 3PY -0.17372 0.02261 -0.10069 -0.18790 0.34551 39 3PZ 0.03185 0.66308 -0.26369 0.00006 0.02267 40 4XX 0.12512 -0.20409 0.12035 0.17563 0.27841 41 4YY -0.16301 -0.28678 0.07486 -0.17515 -0.32252 42 4ZZ 0.05108 0.44827 -0.17818 -0.00050 -0.01312 43 4XY 0.31018 -0.00387 0.06008 0.25857 -0.05300 44 4XZ -0.21735 -0.10131 -0.07140 -0.24103 -0.15533 45 4YZ 0.11251 -0.16607 0.10516 0.08303 -0.19377 46 6 H 1S -0.26252 0.10161 -0.16408 -0.33900 -0.22038 47 2S 0.02434 0.00958 -0.01281 -0.02597 -0.05551 48 3PX -0.23623 -0.04294 -0.09915 -0.19449 -0.17318 49 3PY 0.21228 -0.00456 0.09901 0.06721 -0.07602 50 3PZ -0.06306 -0.26056 -0.01938 0.02158 -0.01102 51 7 H 1S 0.35134 0.18844 0.04917 0.33858 0.04854 52 2S -0.04323 0.01588 0.00262 0.02623 0.03403 53 3PX -0.31373 -0.07513 -0.12172 -0.19462 -0.08183 54 3PY 0.01447 -0.03362 0.00872 0.06649 -0.05166 55 3PZ -0.00587 -0.17485 0.19232 -0.02145 0.04018 56 8 H 1S -0.04097 -0.46589 0.18532 0.00036 0.05298 57 2S 0.00659 0.00108 -0.00063 -0.00018 0.02377 58 3PX -0.07034 0.06325 0.07818 -0.09388 -0.01374 59 3PY 0.07797 0.06670 -0.06189 0.03215 -0.11629 60 3PZ -0.02059 -0.23714 0.09431 0.00010 -0.02175 61 9 C 1S -0.00208 -0.00113 0.00768 0.00000 -0.02630 62 2S 0.00977 -0.00985 0.06677 0.00007 -0.26177 63 2PX 0.00939 0.00027 -0.05456 0.02811 -0.08915 64 2PY 0.01893 0.03978 -0.00492 -0.14419 -0.02915 65 2PZ 0.03272 0.01745 -0.11986 0.00002 -0.04309 66 3S -0.04153 0.04809 -0.32801 -0.00025 0.63922 67 3PX -0.16518 0.05853 -0.05342 -0.11080 0.74138 68 3PY -0.11084 -0.25192 -0.04819 0.56802 0.17933 69 3PZ -0.10210 -0.10313 0.70950 -0.00013 -0.03791 70 4XX -0.11208 0.02091 -0.29983 0.10692 0.45725 71 4YY 0.23473 0.05557 -0.22580 -0.10669 -0.38395 72 4ZZ -0.16312 -0.06985 0.48004 -0.00026 0.02290 73 4XY -0.00118 0.06573 -0.00689 -0.30498 0.17186 74 4XZ 0.09792 -0.04969 0.19646 0.04862 -0.38430 75 4YZ 0.07160 0.10128 0.05400 -0.24998 -0.08644 76 10 H 1S -0.07387 0.09142 0.17190 -0.33901 0.12667 77 2S 0.02225 0.00628 0.01464 -0.02599 0.01203 78 3PX 0.06703 0.01879 0.04010 0.03904 -0.17515 79 3PY 0.06333 0.13519 0.03842 -0.20236 0.01937 80 3PZ 0.11426 0.14718 -0.21721 0.02125 -0.02775 81 11 H 1S -0.20471 -0.13684 0.13940 0.33877 0.16289 82 2S 0.03660 -0.01001 0.01224 0.02619 0.02412 83 3PX 0.01714 -0.08005 0.03050 0.03981 -0.15658 84 3PY 0.08218 0.11935 0.01336 -0.20219 -0.11146 85 3PZ 0.10208 -0.07923 -0.24964 -0.02102 -0.02099 86 12 H 1S 0.13067 0.07241 -0.49857 0.00026 -0.08956 87 2S -0.02054 -0.00005 0.00082 -0.00010 -0.03997 88 3PX 0.15237 0.03217 -0.08607 0.01893 -0.18921 89 3PY 0.04955 -0.09616 -0.03149 -0.09671 -0.03355 90 3PZ 0.06560 0.03694 -0.25386 0.00010 0.03641 91 13 S 1S -0.00002 -0.00001 0.00001 0.00000 0.00001 92 2S 0.00008 0.00014 -0.00017 -0.00003 -0.00002 93 2PX 0.02899 0.00231 0.04670 0.00002 -0.10515 94 2PY -0.00029 -0.04672 0.00236 -0.00006 -0.03262 95 2PZ 0.00004 0.00003 -0.00004 0.00000 -0.00001 96 3S -0.00034 -0.00005 -0.00019 -0.00016 0.00018 97 3PX -0.12670 -0.00967 -0.19525 -0.00007 0.47377 98 3PY 0.00126 0.19539 -0.00991 0.00028 0.14696 99 3PZ -0.00015 -0.00014 0.00014 0.00000 0.00002 100 4S -0.00042 -0.00248 0.00357 0.00076 -0.00015 101 4PX -0.10017 -0.02271 -0.46363 0.00018 0.17716 102 4PY 0.00068 0.46326 -0.02277 -0.00026 0.05506 103 4PZ -0.00003 -0.00072 0.00074 0.00030 -0.00013 104 5XX 0.02092 -0.06339 0.10855 -0.00007 -0.28332 105 5YY -0.02075 0.06341 -0.10842 0.00004 0.28327 106 5ZZ 0.00017 0.00038 -0.00054 0.00003 -0.00008 107 5XY 0.01598 0.12520 0.07294 0.00004 -0.09273 108 5XZ -0.09067 -0.00687 -0.13985 -0.00001 0.33277 109 5YZ 0.00087 0.13989 -0.00708 0.00012 0.10328 81 82 83 84 85 V V V V V Eigenvalues -- 1.91313 2.14997 2.15003 2.15227 2.15338 1 1 C 1S -0.02423 0.00219 -0.00416 -0.00028 0.00759 2 2S -0.24124 0.12505 -0.23966 -0.00039 0.18188 3 2PX 0.02365 -0.00788 0.03776 0.02928 -0.02405 4 2PY -0.09292 0.02652 -0.03146 0.02517 0.03097 5 2PZ -0.03956 -0.01389 0.02638 -0.00334 0.03883 6 3S 0.58922 -0.22468 0.42971 0.01095 -0.50296 7 3PX -0.36433 0.26990 -0.07321 -0.34278 0.04165 8 3PY 0.61293 0.06809 0.25464 -0.30384 -0.08738 9 3PZ -0.03532 -0.11344 0.21655 -0.02421 0.27320 10 4XX 0.05124 -0.28676 0.04576 0.24930 0.11442 11 4YY 0.01723 0.11790 0.27655 -0.27375 0.08692 12 4ZZ 0.02023 0.11500 -0.21896 0.02336 -0.25763 13 4XY -0.48144 0.09918 -0.10874 -0.03648 -0.01190 14 4XZ 0.20647 0.01190 -0.07965 0.07861 -0.11596 15 4YZ -0.30078 -0.06353 0.07093 0.04895 0.14073 16 2 H 1S 0.20034 -0.00436 -0.07718 0.03514 0.00154 17 2S 0.03918 0.12710 0.17523 -0.28841 0.09569 18 3PX 0.02840 -0.22382 -0.18068 0.32753 0.02905 19 3PY -0.20160 0.09404 0.20098 -0.19480 0.12695 20 3PZ -0.00948 0.06285 -0.27018 0.11870 -0.23774 21 3 H 1S 0.06576 0.06670 -0.04193 -0.03021 -0.00229 22 2S -0.00599 -0.22531 0.01216 0.26821 0.12761 23 3PX 0.10316 0.18286 -0.05618 -0.12240 -0.14555 24 3PY -0.10242 -0.31421 -0.05392 0.34377 0.02850 25 3PZ -0.03544 0.18946 -0.21156 -0.07147 -0.24842 26 4 H 1S -0.08184 -0.02313 0.04375 -0.00571 0.07099 27 2S -0.03713 0.15540 -0.29685 0.02149 -0.16509 28 3PX 0.12582 -0.25388 0.13455 0.13213 0.26039 29 3PY -0.12529 -0.00354 -0.29712 0.16053 -0.28112 30 3PZ 0.03390 -0.05521 0.10550 -0.01080 0.11277 31 5 C 1S 0.02136 0.00250 0.00385 -0.00058 0.00769 32 2S 0.21282 0.14428 0.22552 -0.01949 0.18545 33 2PX 0.03509 0.00105 -0.02313 -0.03508 -0.01556 34 2PY -0.09199 -0.03109 -0.04026 0.01630 -0.03689 35 2PZ 0.03502 -0.01615 -0.02574 -0.00102 0.03877 36 3S -0.51950 -0.25859 -0.40187 0.04487 -0.50996 37 3PX 0.02471 0.27103 -0.05130 0.42997 0.05277 38 3PY 0.64550 0.06044 0.25791 -0.16333 0.08325 39 3PZ 0.03047 -0.13240 -0.21049 -0.00625 0.27348 40 4XX 0.18804 -0.17076 0.00011 -0.16491 0.08723 41 4YY -0.24851 -0.02543 -0.30999 0.16677 0.11233 42 4ZZ -0.01770 0.13399 0.21238 0.00527 -0.25734 43 4XY -0.35614 -0.23124 0.03441 -0.23859 -0.00557 44 4XZ -0.04535 -0.00815 0.04879 -0.08467 -0.06421 45 4YZ -0.32221 0.07193 0.09318 0.03500 -0.17180 46 6 H 1S -0.01853 0.07031 0.03625 0.03050 0.00095 47 2S 0.01822 -0.22556 0.00529 -0.28188 0.09874 48 3PX -0.02045 0.05796 0.06938 -0.00154 -0.12505 49 3PY -0.11974 0.35582 -0.05841 0.37372 -0.04240 50 3PZ 0.03855 0.20698 0.19842 0.09916 -0.23760 51 7 H 1S -0.21602 0.00223 0.07739 -0.03545 -0.00114 52 2S -0.04756 0.11053 -0.18721 0.27726 0.12524 53 3PX 0.06843 -0.16356 0.10519 -0.23836 0.05123 54 3PY -0.19086 -0.14788 0.26996 -0.29116 -0.13611 55 3PZ 0.00149 0.08668 0.26748 -0.09151 -0.24688 56 8 H 1S 0.07229 -0.02713 -0.04283 -0.00202 0.07137 57 2S 0.03287 0.18089 0.28523 -0.00285 -0.16405 58 3PX -0.06777 -0.23702 0.00533 -0.19813 0.11631 59 3PY -0.14194 -0.12077 -0.32262 0.05885 0.36492 60 3PZ -0.02972 -0.06446 -0.10190 -0.00203 0.11241 61 9 C 1S 0.00287 -0.00457 0.00016 -0.00045 0.00769 62 2S 0.02836 -0.26695 0.01020 -0.01130 0.18609 63 2PX 0.03014 -0.05285 -0.00024 0.00508 0.03995 64 2PY -0.10201 -0.00986 0.01204 -0.03901 0.00583 65 2PZ 0.00462 0.03046 -0.00153 -0.00212 0.03884 66 3S -0.06949 0.47635 -0.01723 0.03028 -0.51075 67 3PX -0.14105 0.26261 -0.06809 -0.07852 -0.09989 68 3PY 0.29058 0.06272 0.29163 0.43496 0.00894 69 3PZ 0.00457 0.24924 -0.01212 -0.01493 0.27277 70 4XX 0.01963 0.29448 -0.10784 -0.09914 0.09980 71 4YY -0.02777 0.07315 0.09104 0.08859 0.09999 72 4ZZ -0.00230 -0.25222 0.01223 0.01416 -0.25786 73 4XY -0.21680 0.06356 0.26688 0.26718 0.02108 74 4XZ 0.06181 0.12079 0.00169 0.00711 0.18032 75 4YZ -0.09287 0.02193 -0.04095 -0.08960 0.02985 76 10 H 1S -0.18099 -0.06593 0.04486 0.03027 0.00225 77 2S -0.05700 0.10008 -0.21628 -0.27303 0.09443 78 3PX 0.07509 0.14530 -0.32110 -0.30919 0.09259 79 3PY -0.11779 -0.01984 -0.16658 -0.17756 -0.09049 80 3PZ -0.02914 -0.27314 0.08873 0.10426 -0.23639 81 11 H 1S 0.14963 -0.06890 -0.03926 -0.03060 -0.00248 82 2S 0.05304 0.11591 0.20583 0.26079 0.12931 83 3PX 0.00861 0.15414 0.34739 0.34531 0.09896 84 3PY -0.11612 0.07013 -0.04123 -0.06133 0.11186 85 3PZ 0.03416 -0.27905 -0.06228 -0.07794 -0.24797 86 12 H 1S 0.00951 0.05122 -0.00248 -0.00406 0.07185 87 2S 0.00424 -0.33846 0.01517 0.00862 -0.16383 88 3PX 0.01457 -0.35146 0.06094 0.05759 -0.37290 89 3PY 0.03423 -0.07736 -0.22050 -0.18508 -0.08639 90 3PZ -0.00408 0.12117 -0.00586 -0.00618 0.11269 91 13 S 1S -0.00001 -0.00001 -0.00002 -0.00007 0.00133 92 2S 0.00004 -0.00017 0.00033 0.00256 -0.04530 93 2PX 0.03268 0.01548 -0.00365 0.00019 -0.00010 94 2PY -0.10512 0.00374 0.01556 -0.00070 0.00001 95 2PZ 0.00003 0.00010 -0.00018 -0.00132 0.02415 96 3S -0.00031 -0.00066 0.00017 0.00301 -0.05248 97 3PX -0.14725 -0.04742 0.01110 -0.00062 0.00029 98 3PY 0.47368 -0.01152 -0.04776 0.00226 0.00006 99 3PZ -0.00013 -0.00036 0.00062 0.00472 -0.08650 100 4S -0.00007 0.00445 -0.00625 -0.05225 0.92161 101 4PX -0.05531 0.17339 -0.04193 0.00203 -0.00141 102 4PY 0.17730 0.04111 0.17411 -0.00716 0.00162 103 4PZ 0.00000 0.00153 -0.00204 -0.01751 0.30871 104 5XX -0.08051 -0.07986 -0.02925 -0.00234 0.05880 105 5YY 0.08066 0.08047 0.02842 -0.00407 0.05791 106 5ZZ 0.00004 -0.00082 0.00177 0.01312 -0.23561 107 5XY 0.32741 -0.03358 0.09373 -0.00347 0.00182 108 5XZ -0.10347 0.09306 -0.02221 0.00076 -0.00006 109 5YZ 0.33282 0.02225 0.09214 -0.00373 0.00017 86 87 88 89 90 V V V V V Eigenvalues -- 2.16393 2.16397 2.38453 2.42210 2.42233 1 1 C 1S 0.00489 0.00447 -0.00203 -0.00035 0.00018 2 2S 0.12595 0.11647 -0.07908 -0.21616 0.12423 3 2PX -0.06096 0.00741 0.03408 -0.00432 -0.02751 4 2PY 0.00663 0.06121 -0.03911 -0.02113 -0.01383 5 2PZ 0.02737 0.02483 0.02143 -0.03416 0.01958 6 3S -0.27078 -0.25022 0.26388 0.16017 -0.09213 7 3PX -0.08464 0.13127 0.13082 -0.27261 0.32303 8 3PY -0.11082 0.07860 -0.14964 0.45899 -0.11774 9 3PZ 0.20144 0.18271 0.16506 -0.15116 0.08644 10 4XX 0.27199 -0.12835 0.04353 -0.03744 -0.06306 11 4YY -0.10949 0.27524 0.10116 -0.01782 0.09432 12 4ZZ -0.21338 -0.19396 -0.07457 0.11853 -0.06784 13 4XY 0.00285 0.06376 -0.23772 0.22825 -0.11706 14 4XZ -0.12714 -0.09221 0.09968 -0.19023 0.05476 15 4YZ 0.12232 0.13118 -0.11440 0.17115 -0.14532 16 2 H 1S 0.02806 -0.09447 0.00137 -0.03818 0.03177 17 2S -0.02560 0.26697 -0.07657 0.18417 0.02038 18 3PX 0.20876 -0.18993 -0.27711 0.26770 -0.23868 19 3PY -0.03034 0.24670 0.13581 -0.14482 0.13378 20 3PZ -0.12422 -0.15671 -0.20461 0.22256 -0.17585 21 3 H 1S -0.09178 0.03700 0.00141 -0.04656 0.01697 22 2S 0.26344 -0.05060 -0.07709 0.07505 -0.16893 23 3PX -0.21737 0.02184 -0.09622 0.14021 -0.04159 24 3PY 0.20153 -0.23160 0.29272 -0.36441 0.11671 25 3PZ -0.16815 -0.10803 -0.20485 0.26464 -0.10307 26 4 H 1S 0.10083 0.09184 -0.00591 -0.06309 0.03611 27 2S -0.18384 -0.16631 -0.12501 0.09787 -0.05592 28 3PX 0.31006 0.02847 -0.22048 0.30650 -0.18153 29 3PY -0.10176 -0.31275 0.25314 -0.35751 0.19952 30 3PZ 0.09104 0.08298 0.01274 -0.01132 0.00649 31 5 C 1S -0.00625 0.00204 -0.00204 0.00034 0.00018 32 2S -0.16242 0.05372 -0.07939 0.21550 0.12529 33 2PX 0.03649 0.04963 0.01679 0.01211 -0.03065 34 2PY 0.04873 -0.03698 0.04904 -0.01790 0.00238 35 2PZ -0.03483 0.01122 0.02138 0.03408 0.01974 36 3S 0.34786 -0.11538 0.26419 -0.15942 -0.09288 37 3PX 0.04595 0.18621 0.06501 0.07913 0.25570 38 3PY -0.05471 -0.05032 0.18705 0.52709 0.23296 39 3PZ -0.25634 0.08282 0.16491 0.15086 0.08741 40 4XX -0.18480 -0.12126 -0.09141 -0.10265 -0.11185 41 4YY -0.02123 0.18693 0.23615 0.15796 0.14366 42 4ZZ 0.27184 -0.08739 -0.07461 -0.11834 -0.06871 43 4XY -0.04992 -0.25103 0.14722 0.17182 0.02149 44 4XZ 0.07938 -0.00259 0.04913 0.11228 -0.00323 45 4YZ 0.21009 -0.07567 0.14305 0.22945 0.15623 46 6 H 1S 0.06758 0.07186 0.00127 0.04662 0.01716 47 2S -0.21666 -0.15495 -0.07695 -0.07450 -0.16932 48 3PX 0.14058 -0.00822 0.02073 0.00705 0.00533 49 3PY 0.14938 0.31310 -0.30689 -0.39032 -0.12573 50 3PZ 0.19505 -0.02897 -0.20428 -0.26434 -0.10437 51 7 H 1S 0.01390 -0.09738 0.00135 0.03802 0.03190 52 2S -0.08739 0.25259 -0.07625 -0.18440 0.01966 53 3PX -0.12996 -0.15094 -0.20532 -0.19298 -0.17178 54 3PY 0.02779 -0.31617 -0.22962 -0.23406 -0.21492 55 3PZ 0.17553 -0.09048 -0.20446 -0.22208 -0.17701 56 8 H 1S -0.12917 0.04137 -0.00600 0.06272 0.03647 57 2S 0.23414 -0.07460 -0.12502 -0.09768 -0.05664 58 3PX -0.18666 -0.18575 -0.10915 -0.14978 -0.09419 59 3PY -0.31330 0.18554 -0.31664 -0.44570 -0.25513 60 3PZ -0.11602 0.03716 0.01291 0.01145 0.00671 61 9 C 1S 0.00145 -0.00642 -0.00204 0.00000 -0.00037 62 2S 0.03776 -0.16687 -0.08058 0.00058 -0.24858 63 2PX 0.02465 -0.05597 -0.05107 0.00660 -0.01461 64 2PY -0.05680 -0.02434 -0.00991 -0.03377 -0.00295 65 2PZ 0.00787 -0.03550 0.02119 0.00012 -0.03941 66 3S -0.08112 0.35690 0.26538 -0.00033 0.18317 67 3PX 0.02820 0.04568 -0.19229 -0.03836 0.59513 68 3PY -0.19401 -0.03472 -0.03756 0.18802 0.11654 69 3PZ 0.05774 -0.26166 0.16419 0.00069 -0.17483 70 4XX 0.11690 -0.04684 0.26403 -0.02690 -0.24063 71 4YY -0.07082 -0.16358 -0.11978 0.02722 0.17666 72 4ZZ -0.06132 0.27804 -0.07372 -0.00050 0.13671 73 4XY -0.29465 -0.04668 0.08969 0.07930 -0.09732 74 4XZ 0.05390 -0.22383 -0.14794 0.01115 0.28846 75 4YZ -0.01242 -0.04867 -0.02873 -0.06143 0.05594 76 10 H 1S -0.09548 0.02263 0.00110 -0.00838 -0.04883 77 2S 0.24188 -0.10979 -0.07626 -0.10962 0.14966 78 3PX 0.33000 -0.03952 0.25440 -0.07430 -0.34343 79 3PY 0.11696 0.12187 0.17113 -0.04159 -0.20874 80 3PZ -0.07327 0.18212 -0.20344 0.04119 0.28171 81 11 H 1S 0.07757 0.06049 0.00112 0.00859 -0.04874 82 2S -0.17362 -0.20069 -0.07640 0.10886 0.15025 83 3PX -0.32164 -0.13759 0.29991 0.08696 -0.39615 84 3PY 0.03994 -0.12251 -0.06307 -0.01100 0.06447 85 3PZ -0.01014 0.19590 -0.20332 -0.04294 0.28143 86 12 H 1S 0.02917 -0.13234 -0.00635 0.00025 -0.07266 87 2S -0.05223 0.23888 -0.12443 -0.00055 0.11329 88 3PX -0.12493 0.34729 0.32718 0.00284 -0.53428 89 3PY 0.22103 0.12126 0.06367 -0.00646 -0.10404 90 3PZ 0.02616 -0.11862 0.01247 0.00007 -0.01283 91 13 S 1S -0.00001 0.00002 0.00131 0.00000 0.00001 92 2S -0.00008 -0.00030 0.02403 0.00002 -0.00010 93 2PX 0.00013 -0.00765 -0.00004 0.00045 -0.00223 94 2PY 0.00774 0.00022 -0.00001 -0.00226 -0.00044 95 2PZ 0.00011 0.00009 0.00423 0.00000 -0.00001 96 3S -0.00059 0.00023 0.10325 -0.00009 0.00036 97 3PX -0.00079 0.04107 0.00037 -0.01513 0.07632 98 3PY -0.04140 -0.00110 0.00003 0.07642 0.01508 99 3PZ -0.00040 -0.00032 0.01939 0.00001 -0.00006 100 4S 0.00280 0.00483 -0.00203 0.00027 -0.00057 101 4PX -0.00496 0.18665 0.00051 -0.03724 0.18838 102 4PY -0.18553 -0.00391 -0.00003 0.18820 0.03719 103 4PZ 0.00094 0.00169 -0.09802 0.00001 -0.00005 104 5XX 0.10886 -0.15851 0.01588 -0.00779 -0.01967 105 5YY -0.10814 0.15871 0.01623 0.00790 0.01933 106 5ZZ -0.00067 -0.00129 0.01575 0.00004 -0.00025 107 5XY -0.18267 -0.12504 -0.00005 0.02260 -0.00903 108 5XZ 0.00119 -0.07019 -0.00010 0.00615 -0.03113 109 5YZ 0.07061 0.00163 -0.00002 -0.03111 -0.00618 91 92 93 94 95 V V V V V Eigenvalues -- 2.59530 2.59533 2.62135 2.63307 2.63883 1 1 C 1S -0.00105 0.00129 0.00082 0.00000 -0.00148 2 2S 0.04234 -0.05015 -0.01125 0.00071 0.07010 3 2PX 0.02851 0.03664 0.00637 0.01731 -0.00905 4 2PY 0.03758 0.01676 -0.00733 0.01520 0.01300 5 2PZ 0.02775 -0.03324 -0.03335 -0.00011 0.00107 6 3S -0.03545 0.04066 -0.05298 -0.00058 -0.03470 7 3PX 0.09855 0.11648 0.07673 -0.36951 0.33155 8 3PY 0.11803 0.06183 -0.08661 -0.32385 0.10344 9 3PZ 0.10470 -0.12532 -0.23098 -0.00258 -0.22613 10 4XX 0.15084 0.06330 -0.07563 -0.08030 0.01062 11 4YY -0.12962 -0.08775 -0.00062 0.07879 -0.09418 12 4ZZ -0.03335 0.03874 0.06651 0.00106 0.03192 13 4XY 0.15156 -0.21931 -0.31039 0.00958 -0.20274 14 4XZ 0.41323 0.08945 -0.22305 -0.32090 0.11954 15 4YZ 0.10320 0.38395 0.25854 -0.27551 0.32723 16 2 H 1S 0.00447 -0.00938 0.00007 -0.01813 0.02336 17 2S 0.13437 0.04710 -0.08107 -0.25292 0.07460 18 3PX 0.19909 -0.16975 -0.30346 0.02487 -0.20500 19 3PY -0.06374 -0.03805 0.00912 0.06869 -0.03273 20 3PZ 0.11083 0.36296 0.23924 -0.27052 0.35270 21 3 H 1S 0.00851 -0.00603 -0.00004 0.01813 -0.01536 22 2S -0.06903 -0.12499 -0.08227 0.25120 -0.21235 23 3PX -0.06681 -0.02461 0.03289 0.07217 -0.03995 24 3PY -0.12456 0.23107 0.30204 0.02167 0.21925 25 3PZ -0.37569 -0.04663 0.23738 0.27481 -0.06465 26 4 H 1S -0.00614 0.00754 -0.00183 0.00036 0.02445 27 2S -0.06954 0.08311 0.17183 0.00193 0.15275 28 3PX -0.36200 -0.11848 0.16070 0.36103 -0.19582 29 3PY -0.13021 -0.32370 -0.18656 0.31192 -0.28356 30 3PZ 0.02404 -0.02830 -0.03222 -0.00053 -0.00896 31 5 C 1S -0.00055 -0.00156 0.00081 -0.00001 -0.00131 32 2S 0.02248 0.06174 -0.01086 -0.00065 0.06236 33 2PX 0.05168 -0.02404 0.00317 -0.02194 -0.00294 34 2PY -0.02322 -0.00657 0.00913 0.00764 -0.01384 35 2PZ 0.01473 0.04069 -0.03329 -0.00003 0.00098 36 3S -0.01915 -0.05116 -0.05319 0.00062 -0.03100 37 3PX 0.17293 -0.07712 0.03734 0.46475 0.35201 38 3PY -0.07313 -0.01175 0.11004 -0.16123 0.01010 39 3PZ 0.05561 0.15407 -0.23156 0.00173 -0.20051 40 4XX 0.15868 0.15443 -0.25257 0.05012 -0.10565 41 4YY -0.14812 -0.12354 0.17586 -0.04994 0.03067 42 4ZZ -0.01707 -0.04850 0.06679 0.00009 0.02904 43 4XY 0.07871 -0.20471 0.19303 0.07214 0.17733 44 4XZ 0.47470 -0.06880 -0.11223 0.40040 0.24949 45 4YZ -0.05464 0.32357 -0.32284 -0.13645 -0.24380 46 6 H 1S 0.00593 0.00866 0.00006 -0.01829 -0.01647 47 2S -0.10804 0.09400 -0.08156 -0.25161 -0.20964 48 3PX -0.07999 -0.09734 0.14406 -0.07414 0.03385 49 3PY 0.00822 0.24142 -0.26784 -0.00866 -0.19807 50 3PZ -0.36934 -0.08510 0.23930 -0.27374 -0.08794 51 7 H 1S 0.00100 0.01034 0.00002 0.01813 0.02363 52 2S 0.14274 0.00190 -0.08222 0.25276 0.08728 53 3PX 0.09181 0.21706 -0.27854 -0.05066 -0.18237 54 3PY 0.11630 0.07233 -0.12269 0.05391 -0.03394 55 3PZ 0.22885 -0.30362 0.23805 0.27177 0.34372 56 8 H 1S -0.00329 -0.00915 -0.00172 -0.00021 0.02178 57 2S -0.03668 -0.10224 0.17214 -0.00106 0.13561 58 3PX -0.44091 0.08606 0.08091 -0.45148 -0.30201 59 3PY 0.07358 -0.24554 0.23250 0.15482 0.18400 60 3PZ 0.01232 0.03509 -0.03227 -0.00019 -0.00840 61 9 C 1S 0.00166 0.00031 0.00081 -0.00001 0.00277 62 2S -0.06449 -0.01130 -0.01118 -0.00025 -0.13296 63 2PX -0.01238 -0.01383 -0.00950 0.00433 -0.02925 64 2PY -0.01301 0.05769 -0.00181 -0.02249 -0.00572 65 2PZ -0.04256 -0.00752 -0.03321 -0.00003 -0.00210 66 3S 0.05236 0.00876 -0.05301 0.00037 0.06708 67 3PX -0.03090 -0.04393 -0.11335 -0.09313 0.26228 68 3PY -0.04052 0.18911 -0.02216 0.48031 0.03767 69 3PZ -0.16034 -0.02841 -0.23047 0.00035 0.42674 70 4XX 0.18574 0.09248 0.21332 0.02982 -0.21446 71 4YY -0.21750 -0.09824 -0.28938 -0.02975 0.37311 72 4ZZ 0.05022 0.00898 0.06634 0.00002 -0.06095 73 4XY 0.12803 -0.14781 0.11746 -0.08528 -0.13354 74 4XZ 0.30755 -0.04179 0.33488 -0.08088 -0.31042 75 4YZ -0.02726 0.48818 0.06515 0.41459 -0.07308 76 10 H 1S -0.01036 0.00095 0.00002 -0.01798 -0.00683 77 2S -0.02713 -0.13900 -0.08141 -0.25103 0.13614 78 3PX 0.12230 0.10793 0.15954 0.04501 -0.22937 79 3PY 0.21379 0.03863 0.25795 -0.05875 -0.32295 80 3PZ 0.25780 -0.27618 0.23801 -0.27217 -0.26383 81 11 H 1S -0.00936 -0.00438 0.00002 0.01786 -0.00836 82 2S -0.07273 0.12133 -0.08154 0.25134 0.12420 83 3PX 0.22102 -0.04134 0.24468 -0.02010 -0.33118 84 3PY -0.14157 -0.05657 -0.17922 -0.07120 0.21653 85 3PZ 0.14825 0.34797 0.23796 0.27191 -0.28078 86 12 H 1S 0.00955 0.00174 -0.00190 -0.00007 -0.04631 87 2S 0.10636 0.01892 0.17140 -0.00025 -0.28847 88 3PX -0.22547 0.05087 -0.24163 0.09098 0.15637 89 3PY 0.03827 -0.45866 -0.04701 -0.46733 0.04436 90 3PZ -0.03633 -0.00654 -0.03189 -0.00003 0.01709 91 13 S 1S -0.00002 -0.00002 -0.00018 0.00001 0.00001 92 2S 0.00000 0.00001 -0.01027 -0.00001 0.00002 93 2PX -0.00642 0.00013 0.00000 -0.00004 -0.01530 94 2PY -0.00012 -0.00640 -0.00002 0.00008 -0.00245 95 2PZ 0.00001 0.00000 0.01123 0.00002 -0.00002 96 3S -0.00079 -0.00067 -0.01861 0.00024 0.00035 97 3PX 0.02478 -0.00049 0.00003 0.00022 0.07783 98 3PY 0.00046 0.02468 0.00010 -0.00041 0.01246 99 3PZ -0.00007 -0.00003 -0.04245 -0.00008 0.00009 100 4S 0.00156 0.00127 0.13667 -0.00047 -0.00108 101 4PX 0.00068 0.00009 -0.00013 -0.00043 -0.22603 102 4PY -0.00013 0.00107 -0.00019 0.00091 -0.03601 103 4PZ 0.00071 0.00050 0.17793 -0.00005 -0.00052 104 5XX 0.03654 0.02278 0.01093 -0.00001 0.01767 105 5YY -0.03617 -0.02248 0.01091 -0.00001 -0.01787 106 5ZZ 0.00009 0.00012 -0.06686 -0.00017 0.00009 107 5XY 0.02623 -0.04179 -0.00003 -0.00009 0.00911 108 5XZ 0.01273 -0.00028 0.00002 0.00004 0.00037 109 5YZ 0.00027 0.01265 0.00001 -0.00004 0.00009 96 97 98 99 100 V V V V V Eigenvalues -- 2.63893 2.93737 2.99013 2.99022 3.18699 1 1 C 1S -0.00235 -0.08023 0.06412 0.09088 0.00068 2 2S 0.11313 0.66447 -0.46269 -0.65596 0.06363 3 2PX -0.01751 0.13310 -0.13279 -0.12838 -0.13803 4 2PY 0.01832 -0.15294 0.09548 0.18733 0.15568 5 2PZ 0.00175 0.06571 -0.06514 -0.09263 0.48758 6 3S -0.05725 0.32983 -0.51145 -0.72512 -0.11605 7 3PX -0.00049 0.15882 -0.12655 -0.16200 -0.05491 8 3PY -0.29841 -0.18225 0.12843 0.19741 0.06010 9 3PZ -0.36223 0.05872 -0.07705 -0.10901 0.32294 10 4XX -0.15141 -0.12040 0.06446 0.12602 -0.35663 11 4YY 0.01633 -0.17155 0.14330 0.16864 -0.30917 12 4ZZ 0.05200 -0.02665 -0.00563 -0.00823 0.63741 13 4XY -0.29873 0.21172 -0.18899 -0.27355 -0.17793 14 4XZ -0.31880 -0.12866 0.13562 0.17181 0.03218 15 4YZ 0.08076 0.14796 -0.13632 -0.21103 -0.03276 16 2 H 1S -0.00547 -0.18029 0.14712 0.22852 0.23113 17 2S -0.19881 -0.22281 0.20331 0.32714 0.14309 18 3PX -0.33665 -0.13787 0.10168 0.16769 0.09348 19 3PY 0.06140 -0.39232 0.29170 0.47189 0.28740 20 3PZ 0.10257 -0.12647 0.09322 0.16460 0.11137 21 3 H 1S 0.01844 -0.18035 0.16611 0.21543 0.23506 22 2S -0.02229 -0.22286 0.24015 0.30164 0.14575 23 3PX 0.04809 0.40743 -0.36067 -0.45009 -0.30242 24 3PY 0.32912 0.08222 -0.07454 -0.09058 -0.05356 25 3PZ 0.35947 -0.12710 0.12445 0.14373 0.11348 26 4 H 1S 0.03942 -0.17089 0.14871 0.21090 -0.45150 27 2S 0.24500 -0.18510 0.23177 0.32844 -0.29128 28 3PX 0.24515 -0.01720 0.02248 0.01557 -0.04088 29 3PY 0.03148 0.02016 -0.01059 -0.02938 0.04796 30 3PZ -0.01489 0.40779 -0.35343 -0.50125 0.66750 31 5 C 1S 0.00244 -0.08041 -0.11066 0.00994 0.00075 32 2S -0.11778 0.66557 0.79823 -0.07176 0.06241 33 2PX 0.00953 0.06621 0.09338 0.03497 -0.07049 34 2PY 0.02453 0.19210 0.25820 -0.03818 -0.19702 35 2PZ -0.00196 0.06596 0.11296 -0.01008 0.49035 36 3S 0.05943 0.33140 0.88345 -0.07934 -0.11617 37 3PX 0.08838 0.07889 0.10258 0.00340 -0.02918 38 3PY -0.27735 0.22886 0.29310 -0.03068 -0.07762 39 3PZ 0.37650 0.05923 0.13325 -0.01201 0.32549 40 4XX 0.31468 0.00007 0.04960 0.00791 -0.45984 41 4YY -0.17453 -0.29296 -0.40901 0.02434 -0.20943 42 4ZZ -0.05384 -0.02619 0.01076 -0.00097 0.64146 43 4XY -0.15921 -0.13163 -0.20345 0.03667 0.10962 44 4XZ 0.24927 -0.06380 -0.10890 -0.00505 0.01630 45 4YZ 0.21069 -0.18569 -0.31237 0.03323 0.04387 46 6 H 1S -0.01744 -0.18075 -0.27126 0.01285 0.23654 47 2S 0.03662 -0.22344 -0.38493 0.01211 0.14726 48 3PX -0.17015 0.40958 0.57771 -0.01589 -0.30290 49 3PY 0.30026 0.07681 0.10728 -0.00452 -0.06409 50 3PZ -0.35421 -0.12705 -0.18930 -0.00177 0.11389 51 7 H 1S 0.00389 -0.18055 -0.26882 0.03575 0.23274 52 2S 0.19314 -0.22326 -0.38036 0.05663 0.14450 53 3PX 0.30170 -0.27523 -0.38435 0.05985 0.19598 54 3PY 0.18568 0.31237 0.43489 -0.06536 -0.23298 55 3PZ -0.12540 -0.12724 -0.18618 0.03560 0.11252 56 8 H 1S -0.04090 -0.17147 -0.25706 0.02309 -0.45407 57 2S -0.25449 -0.18599 -0.40051 0.03598 -0.29345 58 3PX -0.21898 -0.00886 -0.01422 -0.01059 -0.02065 59 3PY -0.07467 -0.02496 -0.03653 0.00736 -0.05950 60 3PZ 0.01515 0.40905 0.61082 -0.05487 0.67123 61 9 C 1S -0.00009 -0.08016 0.04683 -0.10092 0.00061 62 2S 0.00460 0.66414 -0.33812 0.72853 0.06550 63 2PX 0.00134 -0.19902 0.12218 -0.24258 0.20195 64 2PY -0.00167 -0.03875 -0.01853 -0.06677 0.03800 65 2PZ 0.00006 0.06566 -0.04759 0.10257 0.48168 66 3S -0.00248 0.32936 -0.37330 0.80516 -0.11635 67 3PX 0.06303 -0.23735 0.13158 -0.27740 0.07715 68 3PY -0.37161 -0.04620 0.01318 -0.05957 0.01374 69 3PZ -0.01478 0.05848 -0.05598 0.12082 0.31784 70 4XX -0.02637 -0.31693 0.18219 -0.41072 -0.18747 71 4YY 0.02097 0.02582 -0.03086 0.08467 -0.47098 72 4ZZ 0.00208 -0.02726 -0.00368 0.00808 0.62921 73 4XY 0.10114 -0.08026 0.07271 -0.10540 0.06778 74 4XZ 0.08004 0.19225 -0.14022 0.29520 -0.04413 75 4YZ -0.35240 0.03748 -0.01286 0.06419 -0.00775 76 10 H 1S 0.02311 -0.18032 0.12504 -0.24199 0.23113 77 2S 0.16552 -0.22278 0.18234 -0.33994 0.14245 78 3PX -0.04656 -0.27074 0.18132 -0.33753 0.20202 79 3PY 0.03856 0.31539 -0.21401 0.39327 -0.22400 80 3PZ 0.25638 -0.12667 0.09648 -0.16338 0.11113 81 11 H 1S -0.02258 -0.18026 0.10393 -0.25159 0.22905 82 2S -0.17452 -0.22275 0.14166 -0.35856 0.14088 83 3PX 0.05179 -0.13257 0.06944 -0.17362 0.10220 84 3PY 0.03829 -0.39385 0.20290 -0.52038 0.28084 85 3PZ -0.23745 -0.12670 0.06240 -0.17917 0.11026 86 12 H 1S 0.00158 -0.17057 0.10843 -0.23380 -0.44598 87 2S 0.01001 -0.18470 0.16900 -0.36437 -0.28662 88 3PX -0.08123 0.02610 -0.01858 0.03440 0.06143 89 3PY 0.38709 0.00505 0.00801 0.01195 0.01198 90 3PZ -0.00055 0.40714 -0.25787 0.55588 0.65953 91 13 S 1S 0.00000 0.01491 -0.00002 0.00001 0.00017 92 2S -0.00001 -0.10628 0.00012 -0.00004 -0.01028 93 2PX -0.00244 -0.00003 -0.00580 0.02358 0.00003 94 2PY 0.01534 -0.00003 -0.02355 -0.00580 0.00002 95 2PZ 0.00002 -0.01556 0.00002 0.00000 0.00330 96 3S -0.00001 0.41996 -0.00047 0.00025 -0.01061 97 3PX 0.01243 0.00009 0.02068 -0.08413 -0.00008 98 3PY -0.07800 0.00009 0.08400 0.02068 -0.00008 99 3PZ -0.00006 0.05139 -0.00007 0.00001 -0.02732 100 4S 0.00015 0.62389 -0.00077 0.00011 0.24223 101 4PX -0.03604 0.00016 0.03411 -0.13897 0.00046 102 4PY 0.22581 0.00024 0.13913 0.03418 0.00027 103 4PZ 0.00017 0.22984 -0.00037 0.00010 0.02602 104 5XX -0.00782 -0.21166 -0.06343 0.05938 0.00879 105 5YY 0.00788 -0.21162 0.06392 -0.05961 0.00815 106 5ZZ -0.00011 -0.27447 0.00029 -0.00011 -0.05223 107 5XY 0.02048 0.00003 0.06877 0.07349 0.00001 108 5XZ 0.00004 0.00014 0.02441 -0.09933 -0.00029 109 5YZ -0.00054 0.00014 0.09924 0.02444 -0.00019 101 102 103 104 105 V V V V V Eigenvalues -- 3.20244 3.20255 3.21847 3.22605 3.22623 1 1 C 1S -0.00085 -0.00059 -0.00001 0.00011 0.00006 2 2S 0.09772 0.07381 0.00021 -0.05042 -0.04196 3 2PX -0.09540 0.36319 0.37492 0.36702 -0.24930 4 2PY -0.31376 0.14592 0.32667 0.13750 -0.37042 5 2PZ -0.41463 -0.30632 0.00042 -0.33433 -0.28182 6 3S -0.07875 -0.06083 -0.00020 0.05966 0.05019 7 3PX -0.03401 0.34718 0.41350 0.20071 -0.14948 8 3PY -0.32369 0.08259 0.35976 0.08969 -0.20224 9 3PZ -0.34877 -0.25845 0.00022 -0.28223 -0.23840 10 4XX 0.01840 0.55062 0.47317 0.58949 -0.19716 11 4YY 0.49654 -0.17186 -0.47482 -0.12786 0.58732 12 4ZZ -0.57189 -0.42166 0.00144 -0.44978 -0.38070 13 4XY 0.21209 0.06954 -0.07700 0.06124 0.16423 14 4XZ 0.12498 -0.23530 -0.28707 -0.22064 0.23136 15 4YZ 0.17411 -0.15586 -0.24931 -0.16519 0.22319 16 2 H 1S -0.41392 0.15551 0.40909 0.11465 -0.43993 17 2S -0.34021 0.08438 0.37851 0.08221 -0.33365 18 3PX -0.19485 0.04162 0.15495 0.05743 -0.19387 19 3PY -0.54817 0.18129 0.52723 0.17507 -0.59476 20 3PZ -0.19603 0.06691 0.19609 0.05044 -0.20234 21 3 H 1S 0.03112 -0.43749 -0.40828 -0.41768 0.18402 22 2S -0.01553 -0.34782 -0.37813 -0.31778 0.13429 23 3PX -0.01529 0.59439 0.54243 0.58085 -0.27807 24 3PY 0.01789 0.11607 0.08018 0.10313 -0.04984 25 3PZ 0.00833 -0.20600 -0.19641 -0.19326 0.08271 26 4 H 1S 0.41307 0.30516 -0.00067 0.30672 0.25906 27 2S 0.32917 0.24386 -0.00059 0.28807 0.24368 28 3PX 0.02869 0.01204 -0.01835 0.03998 0.00257 29 3PY -0.02487 -0.02600 -0.01575 -0.01558 -0.04022 30 3PZ -0.57343 -0.42325 0.00105 -0.47895 -0.40446 31 5 C 1S 0.00099 -0.00039 -0.00002 -0.00010 -0.00001 32 2S -0.11340 0.04845 0.00010 0.06146 -0.02145 33 2PX 0.10654 0.43021 -0.46843 -0.23824 -0.48428 34 2PY -0.24677 -0.06035 0.16183 -0.09615 0.23083 35 2PZ 0.47365 -0.19770 -0.00145 0.41032 -0.14796 36 3S 0.09147 -0.04003 0.00025 -0.07346 0.02643 37 3PX 0.06376 0.37997 -0.51728 -0.13133 -0.27878 38 3PY -0.29128 -0.01684 0.17826 -0.03808 0.12619 39 3PZ 0.39929 -0.16717 -0.00116 0.34690 -0.12521 40 4XX -0.32218 0.42661 -0.29278 -0.49596 -0.17329 41 4YY -0.26481 -0.18124 0.29392 -0.07168 0.37675 42 4ZZ 0.65274 -0.27349 -0.00113 0.55339 -0.19877 43 4XY 0.27649 0.31577 -0.43432 -0.07764 -0.49150 44 4XZ -0.11125 -0.31168 0.35828 0.14440 0.37341 45 4YZ 0.09885 0.08228 -0.12383 -0.02353 -0.13844 46 6 H 1S 0.07328 -0.43281 0.40685 0.32676 0.31895 47 2S 0.09776 -0.33463 0.37691 0.25063 0.23769 48 3PX -0.13369 0.58013 -0.53102 -0.44400 -0.46158 49 3PY -0.00566 0.11746 -0.12856 -0.09412 -0.09733 50 3PZ 0.04048 -0.20172 0.19520 0.15157 0.14491 51 7 H 1S 0.36388 0.25043 -0.40809 0.04573 -0.45322 52 2S 0.30966 0.16369 -0.37790 0.03922 -0.34229 53 3PX 0.34878 0.19613 -0.34032 0.02886 -0.41955 54 3PY -0.38504 -0.25243 0.42939 -0.03482 0.49842 55 3PZ 0.17459 0.11247 -0.19634 0.02325 -0.20849 56 8 H 1S -0.47159 0.19749 0.00095 -0.37669 0.13551 57 2S -0.37666 0.15802 0.00091 -0.35435 0.12755 58 3PX -0.01770 -0.00256 0.02308 -0.02531 -0.02243 59 3PY -0.03878 0.01948 -0.00777 -0.04031 0.02538 60 3PZ 0.65462 -0.27383 -0.00148 0.58849 -0.21157 61 9 C 1S -0.00013 0.00099 -0.00001 0.00005 -0.00015 62 2S 0.01451 -0.12027 -0.00002 -0.01197 0.06508 63 2PX 0.06097 0.22293 0.09520 -0.13781 0.15538 64 2PY -0.45429 -0.01327 -0.49076 0.54005 0.13122 65 2PZ -0.06438 0.51569 -0.00089 -0.07797 0.43256 66 3S -0.01149 0.09812 0.00018 0.01375 -0.07666 67 3PX 0.04180 0.27931 0.10495 -0.07530 0.07118 68 3PY -0.39117 0.00595 -0.53972 0.30826 0.07088 69 3PZ -0.05391 0.43325 -0.00070 -0.06581 0.36521 70 4XX -0.14360 -0.16886 -0.18043 0.22978 -0.14108 71 4YY 0.22353 -0.47112 0.18146 -0.12172 -0.45670 72 4ZZ -0.08843 0.71047 -0.00098 -0.10518 0.58279 73 4XY 0.45290 0.13615 0.51523 -0.57455 -0.04317 74 4XZ -0.05841 -0.06798 -0.07282 0.08372 -0.01105 75 4YZ 0.33997 0.02932 0.37470 -0.40621 -0.07751 76 10 H 1S 0.33713 0.28215 0.41023 -0.43811 0.12438 77 2S 0.24016 0.25302 0.37947 -0.32950 0.09880 78 3PX 0.30268 0.25993 0.38042 -0.42350 0.10603 79 3PY -0.32646 -0.32148 -0.39896 0.47118 -0.11747 80 3PZ 0.15399 0.13686 0.19676 -0.20050 0.05910 81 11 H 1S -0.39654 0.19306 -0.41104 0.36748 0.26770 82 2S -0.29482 0.18805 -0.38018 0.27461 0.20612 83 3PX -0.18293 0.07882 -0.20329 0.18333 0.12521 84 3PY -0.50079 0.28407 -0.51360 0.50674 0.34497 85 3PZ -0.18317 0.09602 -0.19729 0.16751 0.12464 86 12 H 1S 0.06395 -0.51380 0.00070 0.07172 -0.39749 87 2S 0.05080 -0.40891 0.00065 0.06730 -0.37291 88 3PX -0.00766 0.04583 -0.00473 -0.01465 0.04732 89 3PY 0.00841 0.01004 0.02377 0.02873 0.01489 90 3PZ -0.08889 0.71310 -0.00110 -0.11194 0.62011 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00001 92 2S 0.00006 -0.00010 -0.00001 0.00004 -0.00007 93 2PX -0.00003 -0.00037 0.00000 -0.00004 -0.00243 94 2PY 0.00040 -0.00003 0.00000 0.00243 -0.00004 95 2PZ -0.00001 0.00003 -0.00002 0.00000 0.00000 96 3S 0.00003 -0.00005 -0.00001 -0.00009 0.00015 97 3PX -0.00021 -0.00331 -0.00001 0.00026 0.01747 98 3PY 0.00319 -0.00023 0.00000 -0.01749 0.00028 99 3PZ 0.00010 -0.00021 0.00009 0.00003 -0.00002 100 4S -0.00107 0.00211 0.00008 -0.00028 0.00055 101 4PX -0.00242 -0.03535 0.00014 -0.00164 -0.12294 102 4PY 0.03556 -0.00241 -0.00013 0.12248 -0.00174 103 4PZ -0.00018 0.00027 0.00011 -0.00004 0.00008 104 5XX 0.01741 -0.03137 -0.00005 -0.01820 0.02883 105 5YY -0.01744 0.03146 -0.00003 0.01829 -0.02899 106 5ZZ 0.00025 -0.00048 0.00004 0.00012 -0.00020 107 5XY -0.03627 -0.02008 -0.00015 0.03340 0.02108 108 5XZ 0.00226 0.03115 0.00004 -0.00013 -0.01082 109 5YZ -0.03124 0.00224 -0.00003 0.01091 -0.00011 106 107 108 109 V V V V Eigenvalues -- 3.70234 4.20635 4.23990 4.23991 1 1 C 1S -0.06689 0.27654 0.20665 0.34902 2 2S 0.33297 -1.47813 -1.10415 -1.86514 3 2PX -0.03492 0.06250 0.04113 0.03965 4 2PY 0.04010 -0.07187 -0.02079 -0.06120 5 2PZ -0.02017 0.03890 0.02219 0.03746 6 3S 0.12806 -1.73087 -1.01914 -1.72190 7 3PX 0.00106 0.23758 -0.04249 0.25522 8 3PY -0.00117 -0.27241 -0.24074 -0.12217 9 3PZ -0.06092 0.12299 0.00501 0.00863 10 4XX -0.26760 1.11131 0.84491 1.42849 11 4YY -0.23346 1.08552 0.82785 1.39681 12 4ZZ -0.33180 1.17304 0.87434 1.47669 13 4XY -0.14268 0.10773 0.07613 0.12824 14 4XZ 0.09909 -0.05482 -0.04678 -0.07923 15 4YZ -0.11378 0.06307 0.05393 0.09095 16 2 H 1S 0.09643 -0.13640 -0.13158 -0.17933 17 2S -0.04953 0.17085 -0.01346 0.28150 18 3PX 0.03733 -0.06054 -0.04408 -0.11738 19 3PY 0.07611 -0.17022 -0.15656 -0.20768 20 3PZ 0.04112 -0.06533 -0.05747 -0.07506 21 3 H 1S 0.09637 -0.13636 -0.09400 -0.20154 22 2S -0.04957 0.17077 0.25337 0.12371 23 3PX -0.08052 0.17675 0.11705 0.24790 24 3PY -0.02632 0.03638 0.06621 0.06127 25 3PZ 0.04115 -0.06561 -0.03832 -0.08683 26 4 H 1S 0.11360 -0.13450 -0.09705 -0.16408 27 2S -0.02126 0.10835 0.17831 0.30105 28 3PX 0.00892 0.00291 0.00413 -0.04881 29 3PY -0.01041 -0.00309 0.04481 0.02708 30 3PZ -0.09962 0.20828 0.14000 0.23644 31 5 C 1S -0.06687 0.27634 -0.40571 0.00505 32 2S 0.33296 -1.47716 2.16806 -0.02709 33 2PX -0.01727 0.03094 -0.02752 -0.01875 34 2PY -0.05028 0.09009 -0.07931 0.00760 35 2PZ -0.02012 0.03877 -0.04343 0.00052 36 3S 0.12788 -1.72982 2.00141 -0.02513 37 3PX 0.00051 0.11734 -0.09553 0.21008 38 3PY 0.00154 0.34164 -0.28639 -0.06834 39 3PZ -0.06096 0.12308 -0.00993 0.00061 40 4XX -0.34881 1.17184 -1.74494 0.02219 41 4YY -0.15214 1.02341 -1.53919 0.01873 42 4ZZ -0.33177 1.17218 -1.71655 0.02135 43 4XY 0.08860 -0.06693 0.09267 -0.00052 44 4XZ 0.04902 -0.02705 0.04545 -0.00069 45 4YZ 0.14261 -0.07888 0.13250 -0.00159 46 6 H 1S 0.09638 -0.13623 0.22101 -0.02461 47 2S -0.04953 0.17091 -0.23736 -0.15194 48 3PX -0.08454 0.17740 -0.28543 0.01759 49 3PY -0.00575 0.03254 -0.02183 0.03372 50 3PZ 0.04110 -0.06536 0.09384 -0.01243 51 7 H 1S 0.09642 -0.13633 0.22173 0.01907 52 2S -0.04958 0.17063 -0.23360 0.15806 53 3PX 0.06310 -0.11978 0.21126 -0.01208 54 3PY -0.05653 0.13494 -0.19369 -0.03260 55 3PZ 0.04120 -0.06558 0.09441 0.01004 56 8 H 1S 0.11354 -0.13428 0.19055 -0.00239 57 2S -0.02115 0.10804 -0.34993 0.00397 58 3PX 0.00447 0.00131 0.01949 -0.03590 59 3PY 0.01282 0.00411 0.05769 0.01162 60 3PZ -0.09963 0.20809 -0.27479 0.00345 61 9 C 1S -0.06691 0.27722 0.19836 -0.35327 62 2S 0.33312 -1.48162 -1.05988 1.88784 63 2PX 0.05222 -0.09363 -0.04361 0.06983 64 2PY 0.01018 -0.01828 0.00941 0.02365 65 2PZ -0.02025 0.03918 0.02141 -0.03811 66 3S 0.12801 -1.73422 -0.97826 1.74229 67 3PX -0.00164 -0.35534 -0.10796 0.27828 68 3PY -0.00031 -0.06916 -0.21708 -0.05576 69 3PZ -0.06086 0.12275 0.00456 -0.00860 70 4XX -0.13500 1.01368 0.74353 -1.32490 71 4YY -0.36627 1.18856 0.86217 -1.53496 72 4ZZ -0.33189 1.17588 0.83919 -1.49461 73 4XY 0.05404 -0.04085 -0.02688 0.04962 74 4XZ -0.14807 0.08226 0.06726 -0.11983 75 4YZ -0.02884 0.01606 0.01320 -0.02334 76 10 H 1S 0.09641 -0.13670 -0.08920 0.20342 77 2S -0.04952 0.17115 0.25015 -0.12926 78 3PX 0.04743 -0.11730 -0.04791 0.15883 79 3PY -0.07028 0.13785 0.11941 -0.20342 80 3PZ 0.04105 -0.06553 -0.03613 0.08732 81 11 H 1S 0.09643 -0.13671 -0.12727 0.18214 82 2S -0.04952 0.17109 -0.02001 -0.28096 83 3PX 0.01755 -0.05703 -0.06072 0.03654 84 3PY 0.08295 -0.17184 -0.14491 0.23901 85 3PZ 0.04110 -0.06558 -0.05575 0.07637 86 12 H 1S 0.11370 -0.13492 -0.09329 0.16618 87 2S -0.02133 0.10914 0.17146 -0.30492 88 3PX -0.01350 -0.00403 0.02307 -0.05576 89 3PY -0.00262 -0.00082 0.03796 0.00794 90 3PZ -0.09965 0.20878 0.13435 -0.23933 91 13 S 1S 0.15780 0.03931 -0.00003 0.00003 92 2S -0.74376 -0.25683 0.00018 -0.00021 93 2PX 0.00001 0.00000 -0.00088 0.00265 94 2PY 0.00000 0.00000 -0.00264 -0.00087 95 2PZ 0.01619 0.00932 0.00000 0.00001 96 3S 5.97297 1.49753 -0.00106 0.00135 97 3PX -0.00007 -0.00011 -0.03353 0.10151 98 3PY -0.00001 -0.00005 -0.10153 -0.03356 99 3PZ -0.09328 0.00209 -0.00001 0.00001 100 4S -0.12989 2.05340 -0.00151 0.00183 101 4PX 0.00003 -0.00015 -0.09667 0.29260 102 4PY 0.00004 0.00003 -0.29220 -0.09656 103 4PZ 0.13221 0.81739 -0.00056 0.00071 104 5XX -2.62448 -0.77913 0.00631 -0.00526 105 5YY -2.62445 -0.77918 -0.00520 0.00391 106 5ZZ -2.58810 -0.81783 0.00056 -0.00070 107 5XY 0.00002 0.00001 -0.00531 -0.00662 108 5XZ -0.00001 0.00001 0.00293 -0.00892 109 5YZ 0.00001 0.00001 0.00888 0.00293 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05303 2 2S -0.05811 0.31053 3 2PX -0.00860 0.01680 0.39166 4 2PY 0.00986 -0.01927 0.04668 0.37878 5 2PZ -0.00567 0.01243 -0.02993 0.03435 0.41099 6 3S -0.19491 0.31286 0.00027 -0.00024 -0.00636 7 3PX 0.00634 -0.00676 0.18805 0.03149 -0.01613 8 3PY -0.00729 0.00777 0.03149 0.17935 0.01848 9 3PZ 0.00175 -0.00033 -0.01880 0.02156 0.19438 10 4XX -0.01491 -0.00683 0.00828 0.00644 -0.01022 11 4YY -0.01503 -0.00685 -0.01019 -0.00430 -0.00969 12 4ZZ -0.01472 -0.00688 -0.00294 0.00342 0.01672 13 4XY 0.00048 0.00005 0.00973 -0.01378 -0.00207 14 4XZ -0.00023 -0.00016 -0.01376 -0.00253 -0.00471 15 4YZ 0.00026 0.00018 -0.00253 -0.01303 0.00546 16 2 H 1S -0.05858 0.11373 -0.08549 -0.23772 -0.08849 17 2S -0.01233 0.03316 -0.05183 -0.16453 -0.05702 18 3PX -0.00192 0.00337 0.00610 -0.00249 -0.00125 19 3PY -0.00520 0.00951 -0.00373 -0.00617 -0.00421 20 3PZ -0.00194 0.00354 -0.00127 -0.00353 0.00564 21 3 H 1S -0.05859 0.11375 0.24711 0.05176 -0.08885 22 2S -0.01234 0.03317 0.16997 0.02858 -0.05727 23 3PX 0.00542 -0.00988 -0.00678 -0.00193 0.00436 24 3PY 0.00119 -0.00202 -0.00068 0.00672 0.00066 25 3PZ -0.00194 0.00356 0.00369 0.00077 0.00562 26 4 H 1S -0.05860 0.11469 -0.02151 0.02502 0.26535 27 2S -0.01055 0.03019 -0.00664 0.00783 0.19265 28 3PX -0.00045 0.00075 0.00669 0.00035 -0.00051 29 3PY 0.00052 -0.00088 0.00035 0.00659 0.00056 30 3PZ 0.00573 -0.01053 0.00048 -0.00057 -0.00814 31 5 C 1S -0.00162 0.00325 0.00068 0.01081 0.00350 32 2S 0.00325 -0.00582 -0.00205 -0.01885 -0.00474 33 2PX 0.00469 -0.00898 0.00122 -0.00994 0.01063 34 2PY -0.00976 0.01669 -0.01479 0.06225 0.00012 35 2PZ 0.00350 -0.00474 0.00990 0.00387 -0.00475 36 3S 0.00187 -0.00693 -0.00709 -0.06841 -0.03443 37 3PX 0.00457 -0.00591 -0.00484 0.00867 0.01922 38 3PY -0.00318 0.00602 -0.01196 0.04204 0.00726 39 3PZ 0.00242 -0.00253 0.01386 0.01899 -0.00393 40 4XX -0.00040 0.00061 0.00063 0.00007 0.00027 41 4YY -0.00079 0.00109 -0.00257 0.00385 -0.00168 42 4ZZ 0.00042 -0.00086 0.00179 -0.00264 0.00208 43 4XY 0.00076 -0.00143 0.00155 -0.00547 0.00039 44 4XZ -0.00018 0.00027 0.00072 -0.00104 0.00053 45 4YZ 0.00064 -0.00135 0.00115 -0.00401 0.00036 46 6 H 1S 0.00184 -0.00397 -0.00101 -0.00893 0.00342 47 2S -0.00143 0.00079 0.01091 -0.00555 -0.00317 48 3PX -0.00003 0.00011 0.00030 0.00028 0.00007 49 3PY 0.00005 0.00009 -0.00069 0.00083 0.00014 50 3PZ 0.00005 -0.00016 0.00017 -0.00051 -0.00001 51 7 H 1S -0.00725 0.01256 -0.01468 0.03606 -0.00758 52 2S -0.00528 0.01071 -0.01404 0.04947 -0.00609 53 3PX -0.00008 0.00011 -0.00037 0.00074 -0.00024 54 3PY -0.00019 0.00017 -0.00032 0.00077 -0.00010 55 3PZ -0.00005 0.00012 -0.00044 0.00070 -0.00043 56 8 H 1S 0.00440 -0.00720 0.00947 -0.01433 0.00101 57 2S 0.00230 -0.00544 0.00849 -0.01794 0.01938 58 3PX 0.00000 -0.00012 0.00032 -0.00045 0.00034 59 3PY 0.00018 -0.00017 -0.00001 0.00046 -0.00067 60 3PZ -0.00008 0.00020 0.00004 0.00070 0.00037 61 9 C 1S -0.00162 0.00324 -0.01079 0.00082 0.00350 62 2S 0.00324 -0.00580 0.01893 -0.00056 -0.00473 63 2PX 0.00902 -0.01527 0.05771 -0.02264 -0.00159 64 2PY -0.00598 0.01119 -0.01783 0.00578 -0.01050 65 2PZ 0.00350 -0.00473 -0.00521 -0.00926 -0.00470 66 3S 0.00186 -0.00691 0.06870 -0.00242 -0.03451 67 3PX 0.00251 -0.00513 0.04070 -0.01830 -0.00990 68 3PY -0.00495 0.00667 0.00232 -0.00347 -0.01800 69 3PZ 0.00242 -0.00253 -0.02070 -0.01113 -0.00390 70 4XX -0.00060 0.00074 -0.00216 0.00246 -0.00155 71 4YY -0.00059 0.00096 -0.00146 0.00001 0.00014 72 4ZZ 0.00042 -0.00086 0.00237 -0.00214 0.00209 73 4XY 0.00079 -0.00145 0.00552 -0.00279 0.00068 74 4XZ -0.00061 0.00129 -0.00391 0.00179 -0.00043 75 4YZ 0.00027 -0.00046 -0.00040 0.00062 -0.00048 76 10 H 1S -0.00725 0.01255 -0.03370 0.01951 -0.00760 77 2S -0.00528 0.01070 -0.04703 0.02071 -0.00611 78 3PX 0.00020 -0.00018 0.00081 -0.00048 0.00013 79 3PY 0.00005 -0.00009 0.00057 -0.00040 0.00023 80 3PZ -0.00005 0.00012 -0.00063 0.00053 -0.00043 81 11 H 1S 0.00183 -0.00395 0.00895 -0.00022 0.00340 82 2S -0.00144 0.00080 0.00398 -0.01155 -0.00316 83 3PX -0.00004 -0.00011 0.00076 -0.00076 -0.00015 84 3PY 0.00003 -0.00009 0.00022 0.00036 -0.00005 85 3PZ 0.00005 -0.00016 0.00048 -0.00024 -0.00001 86 12 H 1S 0.00440 -0.00720 0.01290 -0.01135 0.00105 87 2S 0.00231 -0.00544 0.01661 -0.01086 0.01943 88 3PX -0.00018 0.00019 0.00039 -0.00002 0.00062 89 3PY 0.00002 0.00010 -0.00046 0.00038 -0.00043 90 3PZ -0.00008 0.00020 -0.00070 0.00005 0.00037 91 13 S 1S -0.00045 0.00043 -0.00825 0.00947 -0.00398 92 2S 0.00207 -0.00170 0.03709 -0.04259 0.01520 93 2PX 0.01393 -0.02329 0.05107 -0.06654 0.04022 94 2PY -0.01600 0.02676 -0.06656 0.06957 -0.04618 95 2PZ 0.01200 -0.02425 0.04511 -0.05179 0.03282 96 3S 0.00215 -0.01584 -0.07105 0.08161 -0.03738 97 3PX -0.03156 0.05916 -0.13882 0.17045 -0.10188 98 3PY 0.03625 -0.06796 0.17051 -0.18623 0.11700 99 3PZ -0.02889 0.06171 -0.11755 0.13495 -0.09408 100 4S 0.03716 -0.05111 -0.03230 0.03710 0.06017 101 4PX 0.00530 -0.00723 -0.00917 0.04394 -0.03158 102 4PY -0.00607 0.00829 0.04395 -0.02144 0.03624 103 4PZ 0.00164 0.00838 -0.05185 0.05952 -0.03401 104 5XX -0.00136 0.00175 0.02560 0.01466 -0.00924 105 5YY -0.00354 0.00590 -0.02172 -0.01911 -0.01374 106 5ZZ 0.00040 -0.00134 -0.00465 0.00535 0.01717 107 5XY 0.00910 -0.01731 0.01186 -0.02069 0.01883 108 5XZ -0.00587 0.01102 -0.01446 0.02157 0.00331 109 5YZ 0.00674 -0.01265 0.02158 -0.02044 -0.00380 6 7 8 9 10 6 3S 0.34361 7 3PX -0.01910 0.09329 8 3PY 0.02197 0.01732 0.08850 9 3PZ -0.01297 -0.00869 0.00995 0.09424 10 4XX -0.00561 0.00435 0.00268 -0.00454 0.00095 11 4YY -0.00539 -0.00443 -0.00261 -0.00419 0.00019 12 4ZZ -0.00632 -0.00116 0.00136 0.00778 -0.00022 13 4XY -0.00097 0.00423 -0.00612 -0.00139 -0.00004 14 4XZ 0.00076 -0.00657 -0.00160 -0.00221 -0.00020 15 4YZ -0.00087 -0.00160 -0.00611 0.00257 -0.00032 16 2 H 1S 0.11239 -0.05092 -0.10839 -0.04587 -0.00541 17 2S 0.02847 -0.02898 -0.07682 -0.02801 -0.00311 18 3PX 0.00310 0.00272 -0.00087 -0.00077 0.00003 19 3PY 0.00995 -0.00237 -0.00250 -0.00220 -0.00023 20 3PZ 0.00325 -0.00087 -0.00147 0.00254 -0.00029 21 3 H 1S 0.11245 0.11431 0.03543 -0.04606 0.00572 22 2S 0.02853 0.08002 0.01809 -0.02814 0.00502 23 3PX -0.01028 -0.00284 -0.00159 0.00230 -0.00007 24 3PY -0.00169 -0.00009 0.00307 0.00046 0.00010 25 3PZ 0.00327 0.00158 0.00066 0.00253 -0.00011 26 4 H 1S 0.10748 -0.01648 0.01906 0.12276 -0.00880 27 2S 0.02107 -0.00495 0.00576 0.08822 -0.00591 28 3PX 0.00059 0.00316 0.00038 -0.00037 0.00012 29 3PY -0.00069 0.00039 0.00305 0.00042 0.00013 30 3PZ -0.01059 0.00076 -0.00088 -0.00365 0.00039 31 5 C 1S 0.00187 0.00304 0.00466 0.00242 0.00001 32 2S -0.00693 -0.00321 -0.00780 -0.00254 -0.00019 33 2PX -0.03225 0.00065 -0.00479 0.01998 0.00002 34 2PY 0.06072 -0.02546 0.03657 -0.01238 0.00291 35 2PZ -0.03446 0.02052 0.00045 -0.00395 0.00023 36 3S -0.00528 -0.00772 -0.02856 -0.01592 -0.00067 37 3PX -0.01789 -0.00136 0.00376 0.01709 -0.00026 38 3PY 0.02357 -0.01264 0.02055 -0.00193 0.00149 39 3PZ -0.01594 0.01510 0.00820 -0.00282 0.00061 40 4XX 0.00168 -0.00051 0.00020 0.00023 0.00015 41 4YY 0.00139 -0.00083 0.00151 -0.00051 -0.00001 42 4ZZ -0.00269 0.00165 -0.00142 0.00078 -0.00017 43 4XY -0.00383 0.00146 -0.00309 0.00079 -0.00004 44 4XZ 0.00113 0.00025 -0.00052 -0.00035 -0.00004 45 4YZ -0.00267 0.00102 -0.00227 0.00052 -0.00020 46 6 H 1S -0.00691 -0.00677 -0.00283 0.00900 0.00058 47 2S -0.00056 0.00075 -0.00165 0.00290 0.00110 48 3PX -0.00019 0.00050 0.00002 -0.00008 -0.00001 49 3PY 0.00087 -0.00055 0.00046 -0.00026 0.00005 50 3PZ -0.00071 0.00021 -0.00024 0.00007 0.00002 51 7 H 1S 0.04862 -0.01937 0.02144 -0.01447 0.00132 52 2S 0.03892 -0.01486 0.02730 -0.01019 0.00116 53 3PX 0.00078 -0.00058 0.00048 -0.00019 0.00005 54 3PY -0.00057 0.00010 0.00029 0.00028 0.00001 55 3PZ 0.00023 -0.00016 0.00039 -0.00040 0.00002 56 8 H 1S -0.02884 0.01437 -0.00764 -0.00095 -0.00049 57 2S -0.02290 0.01094 -0.00975 0.00710 -0.00122 58 3PX -0.00049 0.00014 -0.00019 0.00039 0.00000 59 3PY 0.00063 -0.00032 0.00035 -0.00057 0.00005 60 3PZ 0.00085 -0.00022 0.00033 0.00019 0.00000 61 9 C 1S 0.00187 -0.00502 -0.00236 0.00242 -0.00126 62 2S -0.00692 0.00815 0.00211 -0.00253 0.00204 63 2PX -0.05568 0.03177 -0.02976 0.00949 0.00753 64 2PY 0.04033 -0.00918 0.00545 -0.02150 -0.00096 65 2PZ -0.03449 -0.00329 -0.02029 -0.00389 -0.00149 66 3S -0.00525 0.02935 0.00371 -0.01596 0.00434 67 3PX -0.02086 0.01893 -0.01545 -0.00047 0.00395 68 3PY 0.02095 0.00091 0.00027 -0.01717 -0.00015 69 3PZ -0.01596 -0.01019 -0.01385 -0.00279 -0.00092 70 4XX 0.00049 -0.00068 0.00058 -0.00031 0.00033 71 4YY 0.00259 -0.00083 0.00099 0.00003 -0.00023 72 4ZZ -0.00269 0.00118 -0.00183 0.00078 -0.00010 73 4XY -0.00364 0.00295 -0.00188 0.00088 0.00020 74 4XZ 0.00248 -0.00215 0.00135 -0.00047 -0.00029 75 4YZ -0.00148 -0.00018 0.00014 0.00042 0.00006 76 10 H 1S 0.04861 -0.01859 0.02212 -0.01449 -0.00242 77 2S 0.03891 -0.02500 0.01845 -0.01021 -0.00225 78 3PX 0.00046 0.00035 -0.00003 -0.00025 0.00005 79 3PY -0.00085 0.00035 -0.00065 0.00023 0.00006 80 3PZ 0.00022 -0.00036 0.00021 -0.00040 -0.00005 81 11 H 1S -0.00687 0.00374 0.00635 0.00898 0.00001 82 2S -0.00055 0.00154 -0.00095 0.00290 -0.00063 83 3PX -0.00083 0.00039 -0.00053 0.00027 0.00014 84 3PY 0.00031 0.00004 0.00057 0.00004 0.00001 85 3PZ -0.00071 0.00021 -0.00024 0.00007 -0.00003 86 12 H 1S -0.02888 0.00559 -0.01531 -0.00090 -0.00005 87 2S -0.02293 0.00815 -0.01219 0.00714 -0.00118 88 3PX -0.00055 0.00028 -0.00034 0.00051 0.00011 89 3PY 0.00057 -0.00021 0.00021 -0.00046 0.00000 90 3PZ 0.00085 -0.00030 0.00027 0.00019 -0.00006 91 13 S 1S -0.00771 0.00153 -0.00175 -0.00085 0.00033 92 2S 0.03183 -0.00351 0.00401 0.00277 -0.00116 93 2PX -0.04215 0.02440 -0.03463 0.01836 0.00223 94 2PY 0.04842 -0.03464 0.03403 -0.02110 0.00295 95 2PZ -0.02981 0.02106 -0.02419 0.00835 -0.00316 96 3S -0.06038 -0.00257 0.00297 -0.00991 0.00039 97 3PX 0.08790 -0.06478 0.08704 -0.04656 -0.00629 98 3PY -0.10100 0.08708 -0.08901 0.05349 -0.00528 99 3PZ 0.07016 -0.05343 0.06139 -0.02604 0.00716 100 4S -0.08510 0.00200 -0.00231 0.03120 -0.00161 101 4PX -0.00520 -0.00280 0.02064 -0.01306 -0.00002 102 4PY 0.00593 0.02065 -0.00858 0.01500 -0.00138 103 4PZ 0.01063 -0.02263 0.02599 -0.00789 0.00312 104 5XX 0.00313 0.01236 0.00813 -0.00416 0.00142 105 5YY 0.00917 -0.01174 -0.00884 -0.00690 -0.00088 106 5ZZ -0.00475 -0.00146 0.00167 0.00855 -0.00028 107 5XY -0.02516 0.00653 -0.01107 0.01146 -0.00004 108 5XZ 0.01446 -0.00660 0.01198 0.00187 -0.00104 109 5YZ -0.01661 0.01198 -0.00993 -0.00214 -0.00005 11 12 13 14 15 11 4YY 0.00099 12 4ZZ -0.00018 0.00117 13 4XY -0.00013 -0.00016 0.00088 14 4XZ 0.00043 -0.00003 -0.00031 0.00065 15 4YZ 0.00006 0.00004 0.00044 -0.00006 0.00067 16 2 H 1S 0.00438 -0.00696 0.00651 0.00460 0.00702 17 2S 0.00399 -0.00405 0.00494 0.00253 0.00518 18 3PX -0.00015 -0.00017 0.00027 -0.00020 0.00006 19 3PY 0.00006 -0.00037 0.00010 0.00023 0.00013 20 3PZ -0.00013 0.00015 0.00009 -0.00002 0.00021 21 3 H 1S -0.00677 -0.00694 0.00470 -0.00761 -0.00359 22 2S -0.00415 -0.00404 0.00362 -0.00550 -0.00180 23 3PX 0.00025 0.00039 -0.00009 0.00016 0.00018 24 3PY 0.00000 0.00011 -0.00028 0.00001 -0.00023 25 3PZ -0.00031 0.00015 0.00006 -0.00020 0.00005 26 4 H 1S -0.00834 0.00909 -0.00187 -0.00244 0.00283 27 2S -0.00582 0.00849 -0.00032 -0.00165 0.00191 28 3PX -0.00020 -0.00004 0.00018 -0.00022 -0.00005 29 3PY -0.00004 0.00005 -0.00026 -0.00004 -0.00020 30 3PZ 0.00037 -0.00011 0.00008 0.00008 -0.00009 31 5 C 1S -0.00119 0.00043 -0.00039 0.00007 -0.00066 32 2S 0.00189 -0.00087 0.00084 -0.00025 0.00135 33 2PX -0.00035 0.00067 0.00106 0.00009 0.00051 34 2PY -0.00728 0.00313 -0.00217 0.00271 -0.00337 35 2PZ -0.00164 0.00209 0.00050 0.00063 -0.00013 36 3S 0.00375 -0.00269 0.00287 0.00004 0.00289 37 3PX -0.00035 0.00100 -0.00022 0.00007 -0.00007 38 3PY -0.00359 0.00194 -0.00191 0.00147 -0.00209 39 3PZ -0.00088 0.00078 -0.00027 -0.00013 -0.00061 40 4XX -0.00018 -0.00005 0.00001 -0.00003 0.00003 41 4YY 0.00035 -0.00026 -0.00031 -0.00001 -0.00011 42 4ZZ -0.00014 0.00030 0.00019 0.00002 0.00001 43 4XY 0.00024 -0.00015 0.00021 -0.00014 0.00028 44 4XZ -0.00003 0.00002 0.00003 -0.00002 0.00001 45 4YZ 0.00026 0.00000 0.00017 -0.00004 0.00006 46 6 H 1S -0.00017 -0.00026 0.00069 0.00000 0.00066 47 2S -0.00082 -0.00056 0.00068 -0.00035 0.00043 48 3PX -0.00003 0.00002 -0.00002 -0.00001 -0.00002 49 3PY -0.00013 0.00006 -0.00005 0.00006 -0.00004 50 3PZ -0.00004 0.00003 0.00004 0.00002 0.00002 51 7 H 1S -0.00207 0.00029 -0.00177 0.00112 -0.00160 52 2S -0.00178 0.00039 -0.00225 0.00094 -0.00206 53 3PX -0.00006 0.00001 -0.00002 0.00004 -0.00003 54 3PY -0.00004 0.00003 -0.00003 0.00003 -0.00004 55 3PZ -0.00005 0.00004 -0.00003 0.00005 -0.00004 56 8 H 1S -0.00032 0.00146 0.00117 0.00023 0.00058 57 2S -0.00149 0.00277 0.00133 0.00048 0.00023 58 3PX -0.00002 0.00002 0.00004 0.00000 0.00002 59 3PY -0.00011 0.00006 0.00000 0.00007 -0.00007 60 3PZ -0.00006 0.00001 -0.00003 0.00000 -0.00005 61 9 C 1S 0.00008 0.00042 -0.00018 0.00064 -0.00016 62 2S -0.00035 -0.00086 0.00047 -0.00130 0.00043 63 2PX -0.00316 -0.00318 0.00033 -0.00288 0.00311 64 2PY 0.00068 -0.00023 -0.00113 0.00093 -0.00041 65 2PZ 0.00007 0.00209 0.00078 0.00005 -0.00064 66 3S -0.00126 -0.00269 0.00206 -0.00288 0.00035 67 3PX -0.00180 -0.00206 0.00105 -0.00186 0.00173 68 3PY 0.00046 -0.00072 0.00005 0.00020 -0.00016 69 3PZ 0.00064 0.00078 -0.00002 0.00063 0.00005 70 4XX 0.00006 -0.00029 -0.00031 0.00004 0.00004 71 4YY 0.00016 -0.00002 0.00002 0.00004 -0.00001 72 4ZZ -0.00021 0.00030 0.00018 -0.00002 -0.00002 73 4XY -0.00007 -0.00011 0.00021 -0.00026 0.00018 74 4XZ 0.00024 0.00000 -0.00009 0.00006 -0.00005 75 4YZ 0.00001 -0.00002 -0.00002 0.00000 -0.00001 76 10 H 1S 0.00167 0.00029 -0.00117 0.00144 -0.00133 77 2S 0.00163 0.00038 -0.00170 0.00191 -0.00121 78 3PX -0.00002 -0.00003 0.00002 -0.00004 0.00004 79 3PY -0.00005 -0.00001 0.00000 -0.00002 0.00003 80 3PZ 0.00003 0.00004 -0.00002 0.00003 -0.00006 81 11 H 1S 0.00040 -0.00026 0.00078 -0.00065 0.00009 82 2S 0.00091 -0.00056 0.00096 -0.00038 0.00040 83 3PX -0.00006 -0.00006 0.00002 -0.00003 0.00006 84 3PY 0.00001 -0.00001 0.00001 -0.00002 -0.00002 85 3PZ 0.00001 0.00003 0.00004 -0.00003 -0.00001 86 12 H 1S -0.00076 0.00147 0.00110 -0.00061 -0.00015 87 2S -0.00154 0.00278 0.00132 -0.00029 -0.00044 88 3PX -0.00004 -0.00006 -0.00003 -0.00006 0.00007 89 3PY 0.00002 -0.00001 -0.00004 0.00002 -0.00002 90 3PZ 0.00001 0.00001 -0.00002 0.00005 0.00000 91 13 S 1S 0.00056 0.00064 -0.00096 0.00100 -0.00115 92 2S -0.00231 -0.00246 0.00483 -0.00462 0.00530 93 2PX -0.00437 0.00027 0.00435 -0.00279 0.00513 94 2PY -0.00049 -0.00031 -0.00588 0.00513 -0.00421 95 2PZ -0.00447 0.00580 0.00545 0.00064 -0.00073 96 3S 0.00262 0.00370 -0.00930 0.00922 -0.01058 97 3PX 0.00850 -0.00139 -0.00905 0.00633 -0.01007 98 3PY 0.00275 0.00159 0.01240 -0.01008 0.00913 99 3PZ 0.00990 -0.01534 -0.01141 -0.00177 0.00202 100 4S -0.00078 0.00683 -0.00347 0.00317 -0.00363 101 4PX 0.00178 -0.00044 -0.00160 0.00062 -0.00251 102 4PY -0.00064 0.00051 0.00206 -0.00251 0.00132 103 4PZ 0.00429 -0.00585 -0.00488 -0.00083 0.00094 104 5XX -0.00091 -0.00058 0.00007 -0.00074 -0.00059 105 5YY 0.00139 -0.00071 0.00016 0.00093 0.00037 106 5ZZ -0.00020 0.00063 -0.00032 -0.00031 0.00036 107 5XY 0.00005 0.00053 0.00116 -0.00091 0.00127 108 5XZ 0.00048 0.00028 -0.00111 0.00050 -0.00094 109 5YZ 0.00069 -0.00033 0.00147 -0.00095 0.00076 16 17 18 19 20 16 2 H 1S 0.20878 17 2S 0.12717 0.08515 18 3PX 0.00178 0.00093 0.00015 19 3PY 0.00833 0.00418 0.00009 0.00046 20 3PZ 0.00244 0.00128 0.00004 0.00011 0.00016 21 3 H 1S -0.01687 -0.02464 0.00478 0.00138 -0.00095 22 2S -0.02463 -0.01930 0.00288 -0.00040 -0.00105 23 3PX -0.00203 0.00000 -0.00020 -0.00026 -0.00001 24 3PY -0.00454 -0.00291 -0.00008 -0.00015 -0.00008 25 3PZ -0.00094 -0.00105 0.00008 0.00000 0.00010 26 4 H 1S -0.02121 -0.02915 0.00015 0.00064 0.00474 27 2S -0.03114 -0.02512 -0.00023 -0.00113 0.00297 28 3PX -0.00107 -0.00073 0.00011 -0.00004 -0.00001 29 3PY -0.00422 -0.00282 -0.00006 -0.00012 -0.00007 30 3PZ -0.00195 0.00013 -0.00008 -0.00024 -0.00022 31 5 C 1S -0.00725 -0.00528 -0.00014 0.00015 -0.00005 32 2S 0.01256 0.01071 0.00017 -0.00012 0.00012 33 2PX -0.00005 0.00559 -0.00006 -0.00002 -0.00014 34 2PY -0.03894 -0.05112 -0.00108 0.00047 -0.00081 35 2PZ -0.00758 -0.00611 -0.00026 0.00000 -0.00043 36 3S 0.04861 0.03892 0.00051 0.00082 0.00022 37 3PX -0.00987 -0.00349 -0.00026 -0.00032 0.00000 38 3PY -0.02714 -0.03088 -0.00070 -0.00003 -0.00042 39 3PZ -0.01449 -0.01021 -0.00007 -0.00033 -0.00040 40 4XX -0.00023 -0.00061 0.00001 0.00002 -0.00001 41 4YY -0.00052 -0.00001 -0.00003 0.00000 -0.00002 42 4ZZ 0.00029 0.00038 0.00002 -0.00002 0.00004 43 4XY 0.00263 0.00279 0.00007 -0.00001 0.00005 44 4XZ 0.00043 0.00010 0.00002 0.00000 0.00003 45 4YZ 0.00191 0.00227 0.00006 -0.00003 0.00005 46 6 H 1S 0.00299 0.00300 0.00002 0.00005 -0.00007 47 2S 0.00114 -0.00010 0.00023 0.00013 -0.00015 48 3PX -0.00022 -0.00014 0.00000 0.00000 0.00000 49 3PY -0.00058 -0.00084 -0.00003 0.00001 -0.00001 50 3PZ 0.00014 0.00006 0.00000 0.00001 0.00000 51 7 H 1S -0.01573 -0.02362 -0.00049 0.00020 -0.00031 52 2S -0.02362 -0.02583 -0.00060 -0.00001 -0.00046 53 3PX -0.00038 -0.00055 -0.00001 0.00000 -0.00001 54 3PY -0.00037 -0.00022 -0.00002 0.00001 -0.00002 55 3PZ -0.00031 -0.00046 -0.00002 0.00001 -0.00002 56 8 H 1S 0.00304 0.00340 0.00001 -0.00010 -0.00005 57 2S 0.00088 0.00025 -0.00001 -0.00011 0.00028 58 3PX 0.00007 0.00014 0.00001 0.00000 0.00000 59 3PY -0.00042 -0.00066 -0.00001 0.00001 -0.00002 60 3PZ -0.00047 -0.00041 0.00000 0.00000 0.00000 61 9 C 1S 0.00184 -0.00143 0.00006 0.00000 0.00005 62 2S -0.00396 0.00079 0.00002 -0.00014 -0.00016 63 2PX -0.00722 -0.01025 0.00087 -0.00062 -0.00053 64 2PY 0.00532 -0.00668 0.00036 0.00025 0.00011 65 2PZ 0.00340 -0.00317 0.00008 -0.00013 -0.00001 66 3S -0.00689 -0.00056 0.00085 -0.00027 -0.00071 67 3PX 0.00094 -0.00181 0.00069 -0.00013 -0.00032 68 3PY 0.00728 0.00017 0.00044 0.00026 -0.00006 69 3PZ 0.00899 0.00290 -0.00018 0.00020 0.00007 70 4XX -0.00050 -0.00085 -0.00003 0.00003 -0.00005 71 4YY 0.00091 0.00113 -0.00001 0.00004 0.00003 72 4ZZ -0.00026 -0.00056 0.00004 -0.00005 0.00003 73 4XY 0.00003 0.00063 0.00009 -0.00008 0.00001 74 4XZ 0.00057 0.00054 -0.00005 0.00004 0.00001 75 4YZ -0.00033 0.00008 -0.00004 0.00000 -0.00003 76 10 H 1S 0.00298 0.00113 -0.00039 0.00048 0.00014 77 2S 0.00298 -0.00011 -0.00066 0.00054 0.00006 78 3PX 0.00004 0.00000 0.00002 -0.00001 0.00001 79 3PY -0.00005 -0.00026 0.00002 -0.00001 0.00000 80 3PZ -0.00007 -0.00015 -0.00001 0.00000 0.00000 81 11 H 1S -0.00123 0.00910 -0.00028 -0.00003 0.00001 82 2S 0.00909 0.01317 -0.00002 0.00024 0.00013 83 3PX 0.00020 0.00016 0.00000 0.00001 -0.00001 84 3PY -0.00020 0.00018 -0.00001 0.00000 0.00000 85 3PZ 0.00001 0.00013 0.00000 -0.00001 0.00000 86 12 H 1S -0.00061 -0.00309 0.00019 -0.00026 0.00001 87 2S -0.00481 -0.00581 0.00023 -0.00042 0.00029 88 3PX -0.00015 -0.00023 0.00001 0.00000 0.00000 89 3PY -0.00003 -0.00020 0.00000 0.00000 -0.00001 90 3PZ 0.00012 0.00008 -0.00001 0.00001 0.00001 91 13 S 1S -0.00367 -0.00511 -0.00021 -0.00019 -0.00006 92 2S 0.01665 0.02055 0.00094 0.00042 0.00029 93 2PX 0.00881 0.00824 0.00085 -0.00065 0.00054 94 2PY -0.01359 -0.02829 -0.00101 0.00089 -0.00084 95 2PZ 0.00073 0.00016 0.00046 -0.00072 0.00076 96 3S -0.03861 -0.03607 -0.00193 -0.00034 -0.00105 97 3PX -0.02356 -0.01914 -0.00248 0.00177 -0.00172 98 3PY 0.04210 0.06586 0.00415 -0.00374 0.00325 99 3PZ -0.00165 -0.00033 -0.00154 0.00183 -0.00188 100 4S -0.04948 -0.03247 -0.00147 -0.00239 0.00008 101 4PX -0.01826 -0.00964 -0.00046 -0.00042 -0.00084 102 4PY 0.00266 0.00544 0.00108 -0.00049 0.00091 103 4PZ -0.00926 -0.00346 -0.00088 0.00014 -0.00094 104 5XX -0.01111 -0.00822 0.00029 -0.00023 -0.00034 105 5YY 0.02033 0.01348 -0.00008 0.00073 0.00015 106 5ZZ -0.00574 -0.00355 -0.00014 -0.00027 0.00017 107 5XY 0.00065 0.00566 0.00015 -0.00062 0.00026 108 5XZ -0.00543 -0.00417 -0.00027 0.00015 0.00003 109 5YZ 0.00539 0.00829 0.00046 -0.00041 0.00005 21 22 23 24 25 21 3 H 1S 0.20877 22 2S 0.12713 0.08510 23 3PX -0.00850 -0.00426 0.00048 24 3PY -0.00061 -0.00034 0.00004 0.00014 25 3PZ 0.00245 0.00129 -0.00011 -0.00002 0.00016 26 4 H 1S -0.02121 -0.02915 -0.00065 -0.00005 0.00474 27 2S -0.03116 -0.02514 0.00116 0.00008 0.00297 28 3PX 0.00432 0.00289 -0.00013 -0.00002 0.00007 29 3PY 0.00048 0.00033 -0.00001 0.00012 0.00000 30 3PZ -0.00195 0.00013 0.00025 0.00004 -0.00022 31 5 C 1S 0.00184 -0.00144 -0.00001 -0.00006 0.00005 32 2S -0.00396 0.00080 0.00014 -0.00004 -0.00016 33 2PX -0.00430 0.00800 0.00023 0.00045 -0.00004 34 2PY 0.00786 0.00921 -0.00053 0.00090 0.00054 35 2PZ 0.00341 -0.00317 0.00012 -0.00010 -0.00001 36 3S -0.00688 -0.00055 0.00015 -0.00088 -0.00071 37 3PX -0.00738 0.00004 0.00032 0.00049 0.00010 38 3PY 0.00007 0.00181 -0.00008 0.00065 0.00031 39 3PZ 0.00898 0.00290 -0.00017 0.00021 0.00007 40 4XX 0.00089 0.00124 -0.00002 -0.00001 0.00003 41 4YY -0.00048 -0.00096 -0.00004 0.00006 -0.00005 42 4ZZ -0.00026 -0.00056 0.00004 -0.00005 0.00003 43 4XY -0.00019 0.00028 0.00006 -0.00009 0.00000 44 4XZ 0.00025 -0.00016 0.00000 -0.00004 0.00002 45 4YZ -0.00061 -0.00053 0.00004 -0.00005 -0.00002 46 6 H 1S -0.00125 0.00908 0.00007 0.00027 0.00001 47 2S 0.00909 0.01316 -0.00023 0.00005 0.00013 48 3PX 0.00017 -0.00020 0.00000 -0.00001 0.00000 49 3PY -0.00023 -0.00013 0.00001 0.00000 0.00001 50 3PZ 0.00001 0.00013 0.00001 -0.00001 0.00000 51 7 H 1S 0.00298 0.00115 -0.00042 0.00045 0.00014 52 2S 0.00297 -0.00010 -0.00044 0.00073 0.00006 53 3PX 0.00004 0.00026 -0.00001 0.00002 0.00000 54 3PY -0.00004 -0.00004 -0.00001 0.00002 -0.00001 55 3PZ -0.00007 -0.00015 0.00000 0.00001 0.00000 56 8 H 1S -0.00060 -0.00309 0.00023 -0.00023 0.00001 57 2S -0.00480 -0.00582 0.00038 -0.00029 0.00029 58 3PX 0.00005 0.00022 0.00000 0.00000 0.00001 59 3PY 0.00014 0.00020 0.00000 0.00001 0.00000 60 3PZ 0.00012 0.00008 -0.00001 0.00001 0.00001 61 9 C 1S -0.00725 -0.00528 -0.00013 0.00016 -0.00005 62 2S 0.01255 0.01070 0.00009 -0.00018 0.00012 63 2PX 0.03857 0.04983 0.00031 -0.00113 0.00083 64 2PY -0.00532 -0.01255 -0.00007 0.00010 0.00003 65 2PZ -0.00760 -0.00611 0.00004 0.00026 -0.00043 66 3S 0.04863 0.03892 -0.00089 -0.00039 0.00023 67 3PX 0.02827 0.03107 -0.00018 -0.00071 0.00041 68 3PY 0.00604 -0.00079 -0.00033 -0.00011 -0.00005 69 3PZ -0.01448 -0.01020 0.00034 0.00002 -0.00040 70 4XX 0.00011 0.00065 0.00000 0.00001 -0.00001 71 4YY -0.00086 -0.00127 -0.00003 0.00001 -0.00002 72 4ZZ 0.00029 0.00038 0.00002 -0.00002 0.00004 73 4XY 0.00258 0.00259 0.00000 -0.00008 0.00005 74 4XZ -0.00195 -0.00225 -0.00002 0.00006 -0.00006 75 4YZ -0.00017 0.00021 0.00000 0.00002 -0.00003 76 10 H 1S -0.01572 -0.02360 -0.00013 0.00051 -0.00031 77 2S -0.02359 -0.02579 0.00009 0.00059 -0.00046 78 3PX 0.00042 0.00029 0.00001 -0.00002 0.00002 79 3PY 0.00033 0.00052 0.00000 -0.00001 0.00001 80 3PZ -0.00031 -0.00046 -0.00001 0.00002 -0.00002 81 11 H 1S 0.00297 0.00296 -0.00006 -0.00002 -0.00007 82 2S 0.00114 -0.00011 -0.00016 -0.00021 -0.00015 83 3PX 0.00060 0.00085 0.00000 -0.00003 0.00001 84 3PY 0.00014 0.00002 0.00000 0.00000 0.00000 85 3PZ 0.00014 0.00006 -0.00001 0.00000 0.00000 86 12 H 1S 0.00304 0.00341 0.00010 -0.00003 -0.00005 87 2S 0.00085 0.00024 0.00011 0.00000 0.00029 88 3PX 0.00041 0.00063 0.00001 -0.00001 0.00002 89 3PY -0.00013 -0.00023 0.00000 0.00001 -0.00001 90 3PZ -0.00047 -0.00041 0.00000 0.00000 0.00000 91 13 S 1S -0.00367 -0.00511 0.00022 0.00019 -0.00006 92 2S 0.01667 0.02057 -0.00055 -0.00088 0.00029 93 2PX 0.01224 0.02685 0.00067 -0.00098 0.00076 94 2PY -0.01060 -0.01206 -0.00062 0.00107 -0.00065 95 2PZ 0.00073 0.00013 0.00065 -0.00056 0.00076 96 3S -0.03862 -0.03609 0.00060 0.00186 -0.00105 97 3PX -0.03843 -0.06251 -0.00290 0.00420 -0.00299 98 3PY 0.02914 0.02802 0.00183 -0.00332 0.00215 99 3PZ -0.00162 -0.00025 -0.00160 0.00177 -0.00188 100 4S -0.04955 -0.03252 0.00257 0.00113 0.00007 101 4PX -0.00008 -0.00402 -0.00040 0.00107 -0.00078 102 4PY 0.01842 0.01028 -0.00042 -0.00055 0.00096 103 4PZ -0.00926 -0.00343 -0.00001 0.00088 -0.00094 104 5XX 0.01989 0.01440 -0.00055 0.00012 0.00021 105 5YY -0.01065 -0.00913 0.00004 -0.00026 -0.00039 106 5ZZ -0.00575 -0.00355 0.00029 0.00011 0.00017 107 5XY -0.00433 0.00201 0.00071 -0.00031 0.00018 108 5XZ -0.00461 -0.00765 -0.00033 0.00047 -0.00006 109 5YZ 0.00613 0.00528 0.00015 -0.00035 -0.00002 26 27 28 29 30 26 4 H 1S 0.21043 27 2S 0.13595 0.10204 28 3PX -0.00016 0.00005 0.00012 29 3PY 0.00017 -0.00007 -0.00001 0.00012 30 3PZ -0.00887 -0.00456 -0.00001 0.00001 0.00051 31 5 C 1S 0.00440 0.00231 0.00007 -0.00017 -0.00008 32 2S -0.00722 -0.00545 -0.00018 0.00012 0.00020 33 2PX 0.00339 0.00111 0.00018 -0.00011 0.00030 34 2PY 0.01687 0.01984 0.00034 0.00060 -0.00063 35 2PZ 0.00103 0.01942 0.00006 0.00076 0.00037 36 3S -0.02887 -0.02292 -0.00022 -0.00077 0.00085 37 3PX 0.01046 0.00649 -0.00001 0.00017 -0.00008 38 3PY 0.01248 0.01315 0.00005 0.00050 -0.00039 39 3PZ -0.00091 0.00713 0.00015 0.00067 0.00019 40 4XX 0.00024 -0.00045 0.00003 -0.00002 -0.00002 41 4YY -0.00105 -0.00226 -0.00007 0.00007 -0.00003 42 4ZZ 0.00146 0.00278 0.00004 -0.00005 0.00001 43 4XY -0.00091 -0.00084 0.00001 -0.00007 0.00005 44 4XZ 0.00043 0.00053 0.00002 -0.00003 -0.00002 45 4YZ -0.00045 -0.00003 0.00002 -0.00009 0.00005 46 6 H 1S -0.00061 -0.00480 0.00010 -0.00011 0.00012 47 2S -0.00309 -0.00581 0.00028 -0.00010 0.00008 48 3PX 0.00013 0.00025 0.00000 0.00000 0.00000 49 3PY 0.00030 0.00041 0.00000 0.00001 -0.00001 50 3PZ 0.00001 0.00029 0.00000 0.00000 0.00001 51 7 H 1S 0.00305 0.00087 -0.00009 0.00042 -0.00047 52 2S 0.00343 0.00026 -0.00012 0.00066 -0.00041 53 3PX -0.00003 -0.00005 0.00000 0.00001 0.00000 54 3PY 0.00010 0.00010 0.00000 0.00001 0.00000 55 3PZ -0.00005 0.00028 -0.00001 0.00002 0.00000 56 8 H 1S 0.00119 0.01500 0.00007 0.00030 0.00031 57 2S 0.01498 0.02658 0.00020 -0.00011 -0.00004 58 3PX 0.00017 0.00015 0.00001 -0.00001 0.00000 59 3PY -0.00025 0.00018 0.00002 -0.00001 0.00002 60 3PZ 0.00031 -0.00004 0.00001 -0.00002 -0.00001 61 9 C 1S 0.00439 0.00231 0.00015 -0.00009 -0.00008 62 2S -0.00719 -0.00543 -0.00009 0.00019 0.00020 63 2PX -0.01713 -0.01976 0.00062 0.00028 0.00058 64 2PY -0.00103 0.00163 -0.00017 0.00015 -0.00039 65 2PZ 0.00104 0.01941 -0.00075 0.00004 0.00037 66 3S -0.02886 -0.02293 0.00079 0.00011 0.00085 67 3PX -0.01381 -0.01392 0.00052 -0.00003 0.00040 68 3PY -0.00862 -0.00460 0.00010 -0.00003 0.00003 69 3PZ -0.00092 0.00712 -0.00068 -0.00005 0.00019 70 4XX -0.00124 -0.00242 -0.00004 0.00008 -0.00002 71 4YY 0.00043 -0.00029 0.00000 -0.00002 -0.00004 72 4ZZ 0.00147 0.00278 0.00004 -0.00005 0.00001 73 4XY -0.00067 -0.00053 0.00007 -0.00003 0.00005 74 4XZ 0.00038 -0.00005 -0.00009 0.00003 -0.00004 75 4YZ -0.00049 -0.00052 -0.00002 0.00002 0.00003 76 10 H 1S 0.00303 0.00086 -0.00040 0.00015 -0.00047 77 2S 0.00339 0.00024 -0.00064 0.00021 -0.00041 78 3PX -0.00010 -0.00009 0.00001 0.00000 0.00000 79 3PY 0.00004 0.00007 0.00001 0.00000 0.00000 80 3PZ -0.00005 0.00029 -0.00002 0.00001 0.00000 81 11 H 1S -0.00060 -0.00480 0.00010 -0.00011 0.00012 82 2S -0.00309 -0.00582 0.00006 -0.00029 0.00008 83 3PX -0.00031 -0.00044 0.00001 0.00000 0.00001 84 3PY -0.00008 -0.00019 0.00000 0.00000 0.00000 85 3PZ 0.00001 0.00029 -0.00001 0.00000 0.00001 86 12 H 1S 0.00121 0.01499 -0.00030 -0.00002 0.00031 87 2S 0.01501 0.02659 0.00008 -0.00022 -0.00004 88 3PX 0.00022 -0.00020 0.00000 0.00002 -0.00002 89 3PY -0.00021 -0.00012 -0.00001 0.00001 0.00000 90 3PZ 0.00031 -0.00004 0.00002 -0.00001 -0.00001 91 13 S 1S -0.00065 0.00036 0.00004 -0.00004 0.00024 92 2S 0.00108 -0.00491 0.00008 -0.00010 -0.00057 93 2PX 0.01033 0.01393 0.00085 -0.00072 0.00008 94 2PY -0.01184 -0.01596 -0.00072 0.00105 -0.00009 95 2PZ 0.02104 0.04805 0.00090 -0.00104 0.00029 96 3S -0.01237 0.01560 -0.00053 0.00061 0.00106 97 3PX -0.02774 -0.03187 -0.00259 0.00251 -0.00045 98 3PY 0.03182 0.03652 0.00251 -0.00328 0.00052 99 3PZ -0.06193 -0.12438 -0.00359 0.00413 -0.00128 100 4S 0.03026 0.04897 -0.00033 0.00038 0.00069 101 4PX -0.01972 -0.01338 -0.00030 0.00071 0.00078 102 4PY 0.02263 0.01535 0.00070 -0.00050 -0.00090 103 4PZ -0.02868 -0.05126 -0.00157 0.00180 -0.00002 104 5XX -0.00581 -0.00557 0.00048 0.00023 0.00012 105 5YY -0.00671 -0.00669 -0.00034 -0.00038 0.00005 106 5ZZ 0.01018 0.00714 -0.00017 0.00019 -0.00028 107 5XY 0.00364 0.00461 0.00016 -0.00030 0.00029 108 5XZ 0.00757 0.00284 -0.00023 0.00032 -0.00048 109 5YZ -0.00869 -0.00326 0.00032 -0.00031 0.00055 31 32 33 34 35 31 5 C 1S 2.05303 32 2S -0.05811 0.31053 33 2PX -0.00425 0.00830 0.42236 34 2PY -0.01237 0.02417 -0.02900 0.34806 35 2PZ -0.00567 0.01241 -0.01482 -0.04308 0.41097 36 3S -0.19491 0.31287 0.00014 0.00031 -0.00632 37 3PX 0.00313 -0.00334 0.20873 -0.01958 -0.00798 38 3PY 0.00913 -0.00974 -0.01957 0.15864 -0.02321 39 3PZ 0.00175 -0.00032 -0.00930 -0.02705 0.19439 40 4XX -0.01464 -0.00680 0.00948 0.00745 -0.01138 41 4YY -0.01530 -0.00687 -0.01039 -0.01017 -0.00853 42 4ZZ -0.01472 -0.00688 -0.00149 -0.00425 0.01672 43 4XY -0.00030 -0.00003 0.00572 -0.01299 0.00129 44 4XZ -0.00011 -0.00008 -0.01541 0.00158 -0.00236 45 4YZ -0.00032 -0.00023 0.00158 -0.01139 -0.00679 46 6 H 1S -0.05858 0.11372 0.24859 0.04470 -0.08859 47 2S -0.01233 0.03315 0.16840 0.03730 -0.05713 48 3PX 0.00547 -0.00992 -0.00580 -0.00313 0.00427 49 3PY 0.00093 -0.00183 -0.00438 0.00573 0.00102 50 3PZ -0.00194 0.00354 0.00369 0.00067 0.00563 51 7 H 1S -0.05859 0.11374 -0.16835 0.18820 -0.08882 52 2S -0.01234 0.03317 -0.10972 0.13300 -0.05724 53 3PX -0.00373 0.00669 0.00222 0.00588 -0.00275 54 3PY 0.00410 -0.00755 0.00712 -0.00227 0.00345 55 3PZ -0.00194 0.00356 -0.00251 0.00281 0.00562 56 8 H 1S -0.05860 0.11468 -0.01084 -0.03109 0.26533 57 2S -0.01056 0.03020 -0.00344 -0.00965 0.19265 58 3PX -0.00022 0.00038 0.00692 -0.00022 -0.00024 59 3PY -0.00064 0.00109 -0.00022 0.00636 -0.00072 60 3PZ 0.00573 -0.01053 0.00025 0.00069 -0.00814 61 9 C 1S -0.00162 0.00324 -0.00969 -0.00482 0.00350 62 2S 0.00324 -0.00581 0.01733 0.00765 -0.00474 63 2PX 0.00611 -0.00996 0.03629 0.03502 -0.00543 64 2PY 0.00894 -0.01611 0.03018 0.02720 0.00913 65 2PZ 0.00350 -0.00473 -0.00830 0.00662 -0.00473 66 3S 0.00187 -0.00691 0.06277 0.02802 -0.03446 67 3PX 0.00046 -0.00225 0.02890 0.03142 -0.01591 68 3PY 0.00554 -0.00812 0.01080 0.00830 0.01300 69 3PZ 0.00242 -0.00253 -0.02336 0.00253 -0.00392 70 4XX -0.00012 -0.00010 0.00133 0.00007 -0.00090 71 4YY -0.00107 0.00180 -0.00376 -0.00372 -0.00051 72 4ZZ 0.00042 -0.00086 0.00140 0.00288 0.00208 73 4XY -0.00058 0.00096 -0.00282 -0.00437 -0.00117 74 4XZ -0.00046 0.00103 -0.00278 -0.00317 -0.00058 75 4YZ -0.00048 0.00091 -0.00098 -0.00051 0.00028 76 10 H 1S 0.00184 -0.00396 0.00822 0.00359 0.00341 77 2S -0.00143 0.00079 -0.00064 0.01223 -0.00317 78 3PX -0.00003 -0.00013 0.00052 0.00082 -0.00016 79 3PY -0.00005 0.00005 -0.00015 0.00061 -0.00001 80 3PZ 0.00005 -0.00016 0.00036 0.00040 -0.00001 81 11 H 1S -0.00725 0.01255 -0.02390 -0.03075 -0.00758 82 2S -0.00528 0.01070 -0.03581 -0.03689 -0.00608 83 3PX 0.00021 -0.00020 0.00067 0.00092 0.00021 84 3PY 0.00003 0.00001 -0.00014 -0.00026 -0.00016 85 3PZ -0.00005 0.00012 -0.00039 -0.00073 -0.00043 86 12 H 1S 0.00440 -0.00720 0.00769 0.01536 0.00102 87 2S 0.00230 -0.00544 0.01130 0.01630 0.01940 88 3PX -0.00015 0.00021 0.00022 -0.00005 0.00041 89 3PY -0.00009 -0.00002 0.00040 0.00055 0.00063 90 3PZ -0.00008 0.00020 -0.00063 -0.00031 0.00037 91 13 S 1S -0.00045 0.00043 -0.00408 -0.01187 -0.00398 92 2S 0.00207 -0.00170 0.01836 0.05339 0.01518 93 2PX 0.00690 -0.01153 0.00734 0.04131 0.01990 94 2PY 0.02006 -0.03356 0.04133 0.11334 0.05788 95 2PZ 0.01200 -0.02425 0.02233 0.06492 0.03277 96 3S 0.00215 -0.01584 -0.03518 -0.10231 -0.03732 97 3PX -0.01563 0.02929 -0.02681 -0.10583 -0.05041 98 3PY -0.04546 0.08523 -0.10588 -0.29835 -0.14663 99 3PZ -0.02888 0.06170 -0.05820 -0.16917 -0.09397 100 4S 0.03716 -0.05111 -0.01601 -0.04649 0.06013 101 4PX 0.00262 -0.00358 0.01968 -0.02730 -0.01561 102 4PY 0.00761 -0.01038 -0.02730 -0.05037 -0.04544 103 4PZ 0.00164 0.00838 -0.02568 -0.07462 -0.03397 104 5XX 0.00382 -0.00811 0.02319 0.01220 0.00148 105 5YY -0.00872 0.01576 -0.02127 -0.00663 -0.02446 106 5ZZ 0.00041 -0.00134 -0.00231 -0.00669 0.01717 107 5XY -0.00565 0.01075 0.02042 -0.02239 -0.01168 108 5XZ -0.00290 0.00545 -0.00028 -0.01339 0.00164 109 5YZ -0.00844 0.01586 -0.01339 -0.03462 0.00478 36 37 38 39 40 36 3S 0.34362 37 3PX -0.00944 0.10465 38 3PY -0.02755 -0.01077 0.07712 39 3PZ -0.01294 -0.00430 -0.01250 0.09426 40 4XX -0.00616 0.00461 0.00374 -0.00533 0.00102 41 4YY -0.00484 -0.00464 -0.00385 -0.00341 0.00002 42 4ZZ -0.00632 -0.00059 -0.00168 0.00779 -0.00032 43 4XY 0.00060 0.00289 -0.00585 0.00087 -0.00010 44 4XZ 0.00038 -0.00761 0.00100 -0.00111 -0.00028 45 4YZ 0.00109 0.00100 -0.00507 -0.00319 -0.00012 46 6 H 1S 0.11241 0.11930 0.01004 -0.04593 0.00681 47 2S 0.02849 0.08101 0.01327 -0.02806 0.00592 48 3PX -0.01017 -0.00259 -0.00070 0.00230 -0.00010 49 3PY -0.00229 -0.00220 0.00282 0.00043 0.00005 50 3PZ 0.00326 0.00170 -0.00002 0.00254 -0.00010 51 7 H 1S 0.11239 -0.08781 0.08134 -0.04604 -0.00012 52 2S 0.02848 -0.05566 0.06031 -0.02811 0.00086 53 3PX 0.00661 0.00087 0.00223 -0.00155 0.00011 54 3PY -0.00806 0.00373 -0.00063 0.00176 0.00018 55 3PZ 0.00327 -0.00136 0.00104 0.00253 -0.00021 56 8 H 1S 0.10750 -0.00824 -0.02379 0.12277 -0.00986 57 2S 0.02111 -0.00252 -0.00717 0.08823 -0.00609 58 3PX 0.00030 0.00341 -0.00024 -0.00018 0.00015 59 3PY 0.00085 -0.00024 0.00280 -0.00053 0.00011 60 3PZ -0.01059 0.00038 0.00110 -0.00365 0.00043 61 9 C 1S 0.00187 -0.00554 0.00030 0.00242 -0.00119 62 2S -0.00693 0.00835 0.00112 -0.00253 0.00199 63 2PX -0.03649 0.01451 0.03344 0.00073 0.00524 64 2PY -0.05829 0.01281 0.02274 0.02348 0.00364 65 2PZ -0.03447 -0.01064 0.01755 -0.00393 -0.00080 66 3S -0.00527 0.02858 0.00758 -0.01594 0.00479 67 3PX -0.01148 0.01123 0.01990 -0.00688 0.00349 68 3PY -0.02728 0.00352 0.00796 0.01576 0.00145 69 3PZ -0.01595 -0.01463 0.00899 -0.00281 -0.00072 70 4XX -0.00141 0.00081 0.00086 0.00027 0.00024 71 4YY 0.00448 -0.00162 -0.00288 -0.00055 -0.00031 72 4ZZ -0.00269 0.00041 0.00214 0.00078 -0.00001 73 4XY 0.00177 -0.00146 -0.00188 -0.00077 -0.00010 74 4XZ 0.00174 -0.00142 -0.00199 -0.00027 -0.00023 75 4YZ 0.00231 -0.00045 -0.00060 -0.00057 -0.00014 76 10 H 1S -0.00688 0.00583 -0.00445 0.00899 0.00054 77 2S -0.00055 0.00106 0.00149 0.00290 0.00017 78 3PX -0.00066 0.00024 0.00040 0.00026 0.00012 79 3PY -0.00060 -0.00017 0.00072 0.00006 0.00003 80 3PZ -0.00071 0.00011 0.00031 0.00007 0.00000 81 11 H 1S 0.04862 -0.00891 -0.02749 -0.01447 -0.00255 82 2S 0.03892 -0.01623 -0.02651 -0.01019 -0.00273 83 3PX 0.00011 0.00032 0.00042 -0.00015 0.00007 84 3PY 0.00096 0.00005 -0.00062 -0.00030 -0.00002 85 3PZ 0.00022 -0.00025 -0.00033 -0.00040 -0.00005 86 12 H 1S -0.02887 -0.00056 0.01628 -0.00093 0.00052 87 2S -0.02291 0.00297 0.01435 0.00711 -0.00043 88 3PX -0.00030 0.00008 0.00028 0.00030 0.00006 89 3PY -0.00074 0.00016 0.00041 0.00062 0.00004 90 3PZ 0.00085 -0.00018 -0.00036 0.00019 -0.00007 91 13 S 1S -0.00771 0.00076 0.00220 -0.00085 -0.00022 92 2S 0.03184 -0.00174 -0.00503 0.00277 0.00160 93 2PX -0.02087 0.00165 0.02150 0.00909 0.00323 94 2PY -0.06071 0.02150 0.05681 0.02644 0.00248 95 2PZ -0.02978 0.01041 0.03031 0.00832 -0.00006 96 3S -0.06036 -0.00127 -0.00373 -0.00991 -0.00490 97 3PX 0.04354 -0.00759 -0.05405 -0.02304 -0.00770 98 3PY 0.12664 -0.05404 -0.14627 -0.06704 -0.00672 99 3PZ 0.07010 -0.02643 -0.07692 -0.02596 0.00067 100 4S -0.08508 0.00099 0.00289 0.03117 -0.00359 101 4PX -0.00257 0.01074 -0.01282 -0.00645 -0.00069 102 4PY -0.00744 -0.01282 -0.02216 -0.01880 -0.00024 103 4PZ 0.01061 -0.01120 -0.03258 -0.00787 0.00035 104 5XX -0.01120 0.01159 0.00572 0.00237 0.00131 105 5YY 0.02350 -0.01129 -0.00484 -0.01343 -0.00065 106 5ZZ -0.00476 -0.00072 -0.00209 0.00855 -0.00046 107 5XY 0.01562 0.01019 -0.01181 -0.00711 0.00016 108 5XZ 0.00716 0.00127 -0.00744 0.00093 -0.00103 109 5YZ 0.02082 -0.00744 -0.01780 0.00269 -0.00143 41 42 43 44 45 41 4YY 0.00126 42 4ZZ -0.00009 0.00117 43 4XY 0.00021 0.00010 0.00066 44 4XZ 0.00039 -0.00002 -0.00020 0.00061 45 4YZ 0.00044 -0.00005 0.00042 0.00004 0.00071 46 6 H 1S -0.00784 -0.00696 0.00164 -0.00839 0.00047 47 2S -0.00504 -0.00405 0.00108 -0.00576 -0.00040 48 3PX 0.00030 0.00040 0.00003 0.00017 -0.00001 49 3PY -0.00007 0.00004 -0.00025 0.00015 -0.00024 50 3PZ -0.00032 0.00015 0.00004 -0.00017 -0.00012 51 7 H 1S -0.00092 -0.00694 -0.00860 0.00691 -0.00480 52 2S 0.00001 -0.00404 -0.00640 0.00430 -0.00387 53 3PX -0.00028 -0.00029 -0.00018 -0.00005 -0.00014 54 3PY -0.00007 0.00028 0.00013 -0.00030 -0.00002 55 3PZ -0.00021 0.00015 -0.00013 0.00006 -0.00020 56 8 H 1S -0.00729 0.00909 0.00116 -0.00122 -0.00353 57 2S -0.00565 0.00849 0.00020 -0.00082 -0.00238 58 3PX -0.00019 -0.00002 0.00009 -0.00025 0.00003 59 3PY -0.00022 -0.00006 -0.00024 0.00003 -0.00017 60 3PZ 0.00032 -0.00011 -0.00005 0.00004 0.00012 61 9 C 1S 0.00000 0.00042 -0.00040 0.00054 0.00039 62 2S -0.00030 -0.00086 0.00062 -0.00104 -0.00089 63 2PX -0.00129 -0.00304 0.00382 -0.00112 -0.00340 64 2PY -0.00174 -0.00098 0.00138 -0.00121 -0.00217 65 2PZ -0.00062 0.00209 -0.00119 -0.00020 0.00061 66 3S -0.00172 -0.00269 0.00077 -0.00252 -0.00141 67 3PX -0.00138 -0.00218 0.00134 -0.00095 -0.00205 68 3PY -0.00093 -0.00011 0.00084 -0.00052 -0.00107 69 3PZ 0.00044 0.00078 -0.00061 0.00060 0.00019 70 4XX 0.00016 -0.00032 0.00024 -0.00005 -0.00017 71 4YY 0.00021 0.00001 -0.00007 0.00014 0.00018 72 4ZZ -0.00031 0.00030 -0.00008 -0.00002 0.00001 73 4XY 0.00019 -0.00003 0.00024 0.00014 0.00017 74 4XZ 0.00022 -0.00001 -0.00012 0.00003 0.00007 75 4YZ 0.00005 0.00002 -0.00008 0.00002 0.00002 76 10 H 1S -0.00012 -0.00026 -0.00072 -0.00057 -0.00033 77 2S 0.00011 -0.00056 -0.00130 -0.00020 -0.00051 78 3PX -0.00004 -0.00006 0.00006 -0.00002 -0.00006 79 3PY -0.00002 -0.00001 0.00003 0.00002 -0.00003 80 3PZ -0.00002 0.00003 -0.00004 -0.00003 0.00000 81 11 H 1S 0.00180 0.00029 -0.00080 0.00083 0.00177 82 2S 0.00211 0.00038 -0.00034 0.00131 0.00184 83 3PX -0.00004 -0.00003 0.00003 -0.00002 -0.00006 84 3PY 0.00003 -0.00001 -0.00003 0.00000 0.00002 85 3PZ 0.00003 0.00004 -0.00002 0.00001 0.00006 86 12 H 1S -0.00132 0.00147 -0.00050 -0.00062 -0.00009 87 2S -0.00228 0.00278 -0.00080 -0.00043 0.00030 88 3PX 0.00001 -0.00006 0.00009 -0.00002 -0.00008 89 3PY -0.00004 -0.00001 0.00002 -0.00002 -0.00006 90 3PZ 0.00002 0.00001 -0.00001 0.00005 0.00002 91 13 S 1S 0.00111 0.00064 0.00060 0.00049 0.00144 92 2S -0.00507 -0.00246 -0.00300 -0.00228 -0.00664 93 2PX -0.00429 0.00013 0.00167 0.00058 -0.00318 94 2PY -0.00557 0.00039 -0.00536 -0.00318 -0.00758 95 2PZ -0.00757 0.00580 -0.00338 0.00032 0.00093 96 3S 0.00792 0.00370 0.00578 0.00456 0.01327 97 3PX 0.00880 -0.00069 -0.00405 -0.00029 0.00625 98 3PY 0.00990 -0.00200 0.01144 0.00625 0.01575 99 3PZ 0.01639 -0.01533 0.00708 -0.00087 -0.00255 100 4S 0.00120 0.00683 0.00216 0.00156 0.00456 101 4PX 0.00156 -0.00022 -0.00028 -0.00103 0.00156 102 4PY 0.00278 -0.00064 0.00181 0.00156 0.00297 103 4PZ 0.00707 -0.00585 0.00302 -0.00041 -0.00119 104 5XX -0.00079 -0.00028 0.00009 -0.00086 -0.00068 105 5YY 0.00115 -0.00101 -0.00023 0.00095 0.00096 106 5ZZ -0.00001 0.00063 0.00020 -0.00016 -0.00045 107 5XY -0.00016 -0.00033 0.00139 -0.00051 0.00120 108 5XZ 0.00075 0.00014 -0.00034 -0.00012 0.00059 109 5YZ 0.00064 0.00041 0.00132 0.00058 0.00139 46 47 48 49 50 46 6 H 1S 0.20877 47 2S 0.12717 0.08516 48 3PX -0.00811 -0.00408 0.00046 49 3PY -0.00262 -0.00129 0.00009 0.00016 50 3PZ 0.00244 0.00128 -0.00011 -0.00002 0.00016 51 7 H 1S -0.01687 -0.02463 -0.00358 0.00345 -0.00095 52 2S -0.02464 -0.01930 -0.00109 0.00269 -0.00105 53 3PX 0.00495 0.00252 -0.00031 0.00002 0.00007 54 3PY 0.00052 0.00145 0.00020 -0.00003 0.00003 55 3PZ -0.00095 -0.00105 -0.00004 0.00007 0.00010 56 8 H 1S -0.02121 -0.02917 -0.00063 -0.00019 0.00474 57 2S -0.03116 -0.02515 0.00110 0.00037 0.00297 58 3PX 0.00419 0.00281 -0.00010 -0.00007 0.00007 59 3PY 0.00118 0.00078 -0.00008 0.00010 0.00002 60 3PZ -0.00195 0.00013 0.00025 0.00005 -0.00022 61 9 C 1S -0.00725 -0.00528 -0.00006 -0.00020 -0.00005 62 2S 0.01255 0.01071 0.00002 0.00020 0.00012 63 2PX 0.03374 0.04146 -0.00014 0.00103 0.00077 64 2PY 0.01941 0.03037 -0.00003 0.00054 0.00029 65 2PZ -0.00760 -0.00612 0.00013 -0.00023 -0.00043 66 3S 0.04861 0.03892 -0.00097 0.00003 0.00022 67 3PX 0.02844 0.02849 -0.00053 0.00054 0.00036 68 3PY 0.00501 0.01241 0.00017 0.00024 0.00020 69 3PZ -0.01448 -0.01021 0.00032 0.00011 -0.00040 70 4XX 0.00152 0.00193 -0.00001 0.00003 0.00002 71 4YY -0.00228 -0.00256 0.00000 -0.00006 -0.00005 72 4ZZ 0.00029 0.00038 0.00001 0.00003 0.00004 73 4XY -0.00146 -0.00109 0.00003 -0.00005 -0.00003 74 4XZ -0.00187 -0.00201 0.00001 -0.00007 -0.00006 75 4YZ -0.00058 -0.00105 -0.00001 -0.00001 0.00000 76 10 H 1S 0.00298 0.00298 -0.00006 -0.00001 -0.00007 77 2S 0.00114 -0.00010 -0.00023 0.00013 -0.00015 78 3PX 0.00061 0.00079 -0.00001 0.00002 0.00001 79 3PY 0.00010 0.00030 0.00000 0.00001 0.00001 80 3PZ 0.00014 0.00006 0.00000 0.00000 0.00000 81 11 H 1S -0.01573 -0.02361 0.00007 -0.00053 -0.00031 82 2S -0.02361 -0.02581 0.00031 -0.00051 -0.00046 83 3PX 0.00051 0.00046 0.00000 0.00002 0.00002 84 3PY -0.00015 -0.00037 0.00000 0.00000 0.00000 85 3PZ -0.00031 -0.00046 0.00000 -0.00002 -0.00002 86 12 H 1S 0.00304 0.00341 0.00008 0.00006 -0.00005 87 2S 0.00086 0.00025 0.00010 0.00005 0.00028 88 3PX 0.00033 0.00050 0.00000 0.00001 0.00002 89 3PY 0.00028 0.00045 0.00000 0.00001 0.00001 90 3PZ -0.00047 -0.00041 0.00000 0.00000 0.00000 91 13 S 1S -0.00367 -0.00511 0.00028 -0.00009 -0.00006 92 2S 0.01666 0.02055 -0.00084 0.00061 0.00029 93 2PX 0.00736 0.02037 0.00017 0.00061 0.00046 94 2PY 0.01442 0.02128 0.00025 0.00158 0.00089 95 2PZ 0.00074 0.00017 0.00039 0.00076 0.00076 96 3S -0.03860 -0.03607 0.00126 -0.00150 -0.00105 97 3PX -0.02468 -0.04744 -0.00086 -0.00321 -0.00196 98 3PY -0.04145 -0.04950 -0.00083 -0.00536 -0.00312 99 3PZ -0.00165 -0.00034 -0.00082 -0.00224 -0.00188 100 4S -0.04949 -0.03248 0.00280 -0.00008 0.00008 101 4PX 0.00683 0.00012 -0.00019 -0.00092 -0.00036 102 4PY -0.01714 -0.01106 0.00057 -0.00076 -0.00118 103 4PZ -0.00926 -0.00346 0.00032 -0.00083 -0.00094 104 5XX 0.01296 0.01230 -0.00008 0.00010 0.00023 105 5YY -0.00375 -0.00704 -0.00045 -0.00016 -0.00041 106 5ZZ -0.00574 -0.00355 0.00031 0.00001 0.00017 107 5XY 0.01539 0.00801 -0.00055 -0.00062 0.00011 108 5XZ -0.00196 -0.00510 -0.00011 -0.00037 -0.00006 109 5YZ -0.00740 -0.00776 -0.00006 -0.00057 0.00000 51 52 53 54 55 51 7 H 1S 0.20879 52 2S 0.12716 0.08513 53 3PX 0.00478 0.00242 0.00026 54 3PY -0.00705 -0.00352 -0.00017 0.00036 55 3PZ 0.00245 0.00129 0.00007 -0.00008 0.00016 56 8 H 1S -0.02121 -0.02914 0.00037 -0.00053 0.00474 57 2S -0.03115 -0.02513 -0.00064 0.00097 0.00297 58 3PX -0.00257 -0.00173 0.00004 0.00011 -0.00004 59 3PY 0.00350 0.00234 0.00012 -0.00005 0.00006 60 3PZ -0.00195 0.00013 -0.00016 0.00019 -0.00022 61 9 C 1S 0.00183 -0.00144 0.00005 0.00002 0.00005 62 2S -0.00395 0.00081 -0.00003 0.00014 -0.00016 63 2PX -0.00465 -0.01195 0.00070 0.00079 -0.00045 64 2PY -0.00764 0.00234 -0.00018 0.00043 -0.00030 65 2PZ 0.00340 -0.00317 0.00003 0.00015 -0.00001 66 3S -0.00686 -0.00054 0.00069 0.00057 -0.00071 67 3PX 0.00363 -0.00158 0.00074 0.00033 -0.00032 68 3PY -0.00641 -0.00086 -0.00024 0.00022 -0.00006 69 3PZ 0.00898 0.00289 -0.00010 -0.00025 0.00007 70 4XX -0.00028 -0.00019 0.00002 0.00002 -0.00003 71 4YY 0.00069 0.00048 -0.00003 -0.00010 0.00001 72 4ZZ -0.00026 -0.00056 0.00002 0.00006 0.00003 73 4XY -0.00059 -0.00125 -0.00005 -0.00008 -0.00004 74 4XZ 0.00041 0.00053 -0.00004 -0.00006 0.00000 75 4YZ 0.00052 0.00013 0.00002 -0.00001 0.00003 76 10 H 1S -0.00124 0.00908 -0.00027 -0.00008 0.00001 77 2S 0.00909 0.01316 0.00007 -0.00023 0.00013 78 3PX 0.00011 0.00021 0.00000 -0.00001 -0.00001 79 3PY 0.00026 -0.00010 0.00001 0.00000 0.00000 80 3PZ 0.00001 0.00013 0.00000 0.00001 0.00000 81 11 H 1S 0.00297 0.00113 -0.00018 -0.00059 0.00014 82 2S 0.00296 -0.00013 -0.00041 -0.00074 0.00006 83 3PX 0.00002 -0.00010 0.00002 0.00002 0.00000 84 3PY 0.00006 0.00024 -0.00001 -0.00001 0.00000 85 3PZ -0.00007 -0.00015 -0.00001 -0.00001 0.00000 86 12 H 1S -0.00061 -0.00309 0.00008 0.00031 0.00001 87 2S -0.00481 -0.00582 0.00006 0.00048 0.00029 88 3PX -0.00015 -0.00028 0.00001 0.00001 0.00000 89 3PY -0.00003 0.00010 0.00000 0.00000 0.00001 90 3PZ 0.00012 0.00008 0.00000 -0.00001 0.00001 91 13 S 1S -0.00367 -0.00511 -0.00027 0.00010 -0.00006 92 2S 0.01666 0.02056 0.00103 -0.00003 0.00029 93 2PX 0.00306 -0.00298 0.00028 0.00040 0.00018 94 2PY 0.01590 0.02931 0.00076 0.00146 0.00098 95 2PZ 0.00072 0.00012 0.00016 0.00084 0.00076 96 3S -0.03862 -0.03609 -0.00191 -0.00041 -0.00105 97 3PX -0.00602 0.00697 -0.00060 -0.00050 -0.00037 98 3PY -0.04787 -0.06822 -0.00288 -0.00562 -0.00366 99 3PZ -0.00159 -0.00022 -0.00073 -0.00227 -0.00188 100 4S -0.04953 -0.03250 -0.00226 0.00166 0.00007 101 4PX -0.01592 -0.00690 -0.00023 0.00052 -0.00044 102 4PY -0.00932 -0.00866 -0.00097 -0.00072 -0.00116 103 4PZ -0.00924 -0.00341 -0.00076 -0.00046 -0.00094 104 5XX -0.00627 -0.00173 0.00013 0.00056 -0.00011 105 5YY 0.01550 0.00700 0.00025 -0.00094 -0.00008 106 5ZZ -0.00574 -0.00355 -0.00024 0.00020 0.00017 107 5XY -0.01309 -0.01277 0.00006 -0.00004 -0.00039 108 5XZ -0.00300 -0.00075 -0.00008 -0.00001 0.00005 109 5YZ -0.00705 -0.00926 -0.00033 -0.00060 -0.00004 56 57 58 59 60 56 8 H 1S 0.21041 57 2S 0.13596 0.10205 58 3PX -0.00007 0.00003 0.00012 59 3PY -0.00022 0.00008 0.00000 0.00013 60 3PZ -0.00887 -0.00456 0.00000 -0.00001 0.00051 61 9 C 1S 0.00440 0.00231 0.00011 0.00014 -0.00008 62 2S -0.00721 -0.00545 -0.00001 -0.00021 0.00020 63 2PX -0.01629 -0.01774 0.00059 -0.00010 0.00040 64 2PY -0.00549 -0.00895 0.00035 0.00018 0.00058 65 2PZ 0.00104 0.01942 -0.00069 -0.00032 0.00037 66 3S -0.02887 -0.02294 0.00077 0.00019 0.00085 67 3PX -0.01604 -0.01464 0.00046 0.00023 0.00038 68 3PY 0.00282 -0.00096 0.00010 0.00002 0.00012 69 3PZ -0.00091 0.00713 -0.00065 -0.00021 0.00019 70 4XX -0.00141 -0.00244 0.00003 -0.00004 0.00001 71 4YY 0.00060 -0.00027 -0.00004 -0.00003 -0.00006 72 4ZZ 0.00146 0.00277 0.00002 0.00006 0.00001 73 4XY -0.00019 -0.00048 -0.00004 -0.00008 -0.00003 74 4XZ 0.00018 -0.00024 -0.00007 -0.00007 -0.00003 75 4YZ 0.00060 0.00047 -0.00002 0.00000 -0.00004 76 10 H 1S -0.00061 -0.00480 0.00005 0.00014 0.00012 77 2S -0.00309 -0.00581 -0.00005 0.00030 0.00008 78 3PX -0.00032 -0.00048 0.00001 0.00001 0.00001 79 3PY -0.00004 0.00001 0.00000 0.00001 0.00000 80 3PZ 0.00001 0.00029 -0.00001 0.00000 0.00001 81 11 H 1S 0.00305 0.00087 -0.00032 -0.00029 -0.00047 82 2S 0.00342 0.00027 -0.00051 -0.00043 -0.00041 83 3PX -0.00007 -0.00006 0.00001 0.00001 0.00000 84 3PY -0.00007 -0.00009 0.00000 0.00000 0.00000 85 3PZ -0.00005 0.00029 -0.00002 -0.00002 0.00000 86 12 H 1S 0.00120 0.01499 -0.00029 -0.00009 0.00031 87 2S 0.01500 0.02658 0.00000 0.00023 -0.00004 88 3PX 0.00013 -0.00023 0.00000 -0.00002 -0.00002 89 3PY 0.00027 0.00004 0.00000 0.00000 -0.00001 90 3PZ 0.00031 -0.00004 0.00001 0.00002 -0.00001 91 13 S 1S -0.00065 0.00037 0.00002 0.00006 0.00024 92 2S 0.00108 -0.00492 0.00004 0.00012 -0.00057 93 2PX 0.00511 0.00688 0.00038 0.00045 0.00004 94 2PY 0.01486 0.02003 0.00045 0.00152 0.00011 95 2PZ 0.02104 0.04804 0.00045 0.00130 0.00028 96 3S -0.01235 0.01562 -0.00026 -0.00077 0.00106 97 3PX -0.01373 -0.01574 -0.00094 -0.00156 -0.00022 98 3PY -0.03993 -0.04583 -0.00156 -0.00493 -0.00065 99 3PZ -0.06193 -0.12436 -0.00178 -0.00517 -0.00128 100 4S 0.03023 0.04895 -0.00016 -0.00048 0.00069 101 4PX -0.00976 -0.00662 0.00016 -0.00044 0.00039 102 4PY -0.02838 -0.01926 -0.00044 -0.00096 0.00113 103 4PZ -0.02868 -0.05126 -0.00078 -0.00225 -0.00002 104 5XX -0.00376 -0.00296 0.00041 0.00021 0.00029 105 5YY -0.00875 -0.00929 -0.00034 -0.00002 -0.00011 106 5ZZ 0.01017 0.00713 -0.00008 -0.00024 -0.00028 107 5XY -0.00227 -0.00287 0.00037 -0.00035 -0.00018 108 5XZ 0.00374 0.00141 -0.00002 -0.00020 -0.00024 109 5YZ 0.01090 0.00410 -0.00020 -0.00052 -0.00069 61 62 63 64 65 61 9 C 1S 2.05303 62 2S -0.05811 0.31052 63 2PX 0.01285 -0.02510 0.34153 64 2PY 0.00250 -0.00489 -0.01768 0.42889 65 2PZ -0.00568 0.01244 0.04474 0.00871 0.41103 66 3S -0.19491 0.31285 -0.00036 -0.00004 -0.00643 67 3PX -0.00948 0.01010 0.15423 -0.01192 0.02408 68 3PY -0.00185 0.00198 -0.01191 0.21320 0.00469 69 3PZ 0.00175 -0.00033 0.02809 0.00547 0.19437 70 4XX -0.01536 -0.00688 0.01398 0.00678 -0.00829 71 4YY -0.01458 -0.00680 -0.01118 -0.00623 -0.01163 72 4ZZ -0.01472 -0.00689 0.00444 0.00086 0.01673 73 4XY -0.00018 -0.00002 0.00841 -0.00993 0.00078 74 4XZ 0.00034 0.00024 -0.01102 0.00095 0.00709 75 4YZ 0.00007 0.00005 0.00095 -0.01575 0.00138 76 10 H 1S -0.05859 0.11373 -0.16308 0.19285 -0.08861 77 2S -0.01234 0.03316 -0.11649 0.12710 -0.05714 78 3PX -0.00354 0.00655 -0.00041 0.00749 -0.00302 79 3PY 0.00427 -0.00767 0.00625 0.00035 0.00319 80 3PZ -0.00194 0.00354 -0.00242 0.00287 0.00564 81 11 H 1S -0.05859 0.11374 -0.07880 -0.23995 -0.08865 82 2S -0.01234 0.03317 -0.06027 -0.16153 -0.05715 83 3PX -0.00168 0.00319 0.00447 -0.00582 -0.00160 84 3PY -0.00528 0.00957 -0.00457 -0.00454 -0.00409 85 3PZ -0.00194 0.00355 -0.00117 -0.00357 0.00563 86 12 H 1S -0.05860 0.11469 0.03244 0.00629 0.26537 87 2S -0.01054 0.03016 0.01011 0.00194 0.19267 88 3PX 0.00067 -0.00114 0.00631 -0.00013 0.00074 89 3PY 0.00013 -0.00022 -0.00013 0.00697 0.00015 90 3PZ 0.00573 -0.01053 -0.00073 -0.00014 -0.00814 91 13 S 1S -0.00045 0.00044 0.01232 0.00240 -0.00398 92 2S 0.00208 -0.00171 -0.05542 -0.01080 0.01521 93 2PX -0.02082 0.03482 0.12256 0.02522 -0.06013 94 2PY -0.00406 0.00679 0.02523 -0.00196 -0.01172 95 2PZ 0.01200 -0.02426 -0.06742 -0.01313 0.03284 96 3S 0.00215 -0.01583 0.10616 0.02069 -0.03742 97 3PX 0.04718 -0.08844 -0.32194 -0.06459 0.15234 98 3PY 0.00920 -0.01724 -0.06463 -0.00297 0.02968 99 3PZ -0.02890 0.06172 0.17568 0.03421 -0.09415 100 4S 0.03714 -0.05107 0.04831 0.00941 0.06020 101 4PX -0.00791 0.01079 -0.05636 -0.01665 0.04722 102 4PY -0.00154 0.00210 -0.01665 0.02581 0.00920 103 4PZ 0.00163 0.00840 0.07751 0.01509 -0.03402 104 5XX -0.00982 0.01784 0.01361 0.01382 -0.02676 105 5YY 0.00492 -0.01020 -0.01940 -0.01495 0.00377 106 5ZZ 0.00040 -0.00134 0.00696 0.00136 0.01717 107 5XY -0.00345 0.00656 0.01467 -0.02898 -0.00713 108 5XZ 0.00877 -0.01647 -0.03763 -0.00817 -0.00494 109 5YZ 0.00171 -0.00321 -0.00817 0.00274 -0.00096 66 67 68 69 70 66 3S 0.34360 67 3PX 0.02857 0.07469 68 3PY 0.00559 -0.00655 0.10714 69 3PZ -0.01301 0.01297 0.00252 0.09422 70 4XX -0.00471 0.00556 0.00304 -0.00325 0.00134 71 4YY -0.00628 -0.00546 -0.00302 -0.00550 -0.00004 72 4ZZ -0.00633 0.00176 0.00034 0.00779 -0.00007 73 4XY 0.00036 0.00379 -0.00483 0.00053 0.00014 74 4XZ -0.00113 -0.00484 0.00060 0.00333 -0.00057 75 4YZ -0.00022 0.00060 -0.00783 0.00065 -0.00025 76 10 H 1S 0.11244 -0.06838 0.09828 -0.04594 -0.00294 77 2S 0.02852 -0.05199 0.06350 -0.02807 -0.00149 78 3PX 0.00707 0.00021 0.00382 -0.00152 0.00008 79 3PY -0.00766 0.00232 0.00002 0.00177 0.00031 80 3PZ 0.00325 -0.00083 0.00149 0.00254 -0.00024 81 11 H 1S 0.11241 -0.02652 -0.11676 -0.04596 -0.00717 82 2S 0.02850 -0.02437 -0.07838 -0.02807 -0.00457 83 3PX 0.00368 0.00232 -0.00289 -0.00075 0.00008 84 3PY 0.00975 -0.00139 -0.00209 -0.00221 -0.00032 85 3PZ 0.00325 -0.00022 -0.00169 0.00254 -0.00031 86 12 H 1S 0.10743 0.02475 0.00481 0.12276 -0.00706 87 2S 0.02100 0.00746 0.00144 0.08822 -0.00561 88 3PX -0.00089 0.00275 -0.00015 0.00055 0.00029 89 3PY -0.00017 -0.00015 0.00347 0.00011 0.00012 90 3PZ -0.01059 -0.00114 -0.00022 -0.00365 0.00031 91 13 S 1S -0.00771 -0.00229 -0.00044 -0.00085 0.00123 92 2S 0.03182 0.00524 0.00101 0.00276 -0.00565 93 2PX 0.06300 0.06161 0.01313 -0.02745 0.00714 94 2PY 0.01228 0.01313 -0.00320 -0.00535 0.00279 95 2PZ -0.02984 -0.03149 -0.00615 0.00837 -0.00824 96 3S -0.06035 0.00384 0.00076 -0.00991 0.00904 97 3PX -0.13145 -0.15832 -0.03301 0.06963 -0.01321 98 3PY -0.02562 -0.03302 0.00460 0.01357 -0.00574 99 3PZ 0.07024 0.07992 0.01559 -0.02610 0.01777 100 4S -0.08508 -0.00299 -0.00058 0.03123 0.00162 101 4PX 0.00773 -0.02498 -0.00783 0.01953 -0.00332 102 4PY 0.00150 -0.00783 0.01364 0.00381 -0.00100 103 4PZ 0.01068 0.03385 0.00660 -0.00791 0.00766 104 5XX 0.02654 0.00853 0.00732 -0.01482 0.00107 105 5YY -0.01424 -0.00945 -0.00750 0.00375 -0.00074 106 5ZZ -0.00476 0.00218 0.00043 0.00854 0.00003 107 5XY 0.00953 0.00773 -0.01463 -0.00434 -0.00012 108 5XZ -0.02162 -0.01948 -0.00454 -0.00279 -0.00099 109 5YZ -0.00421 -0.00454 0.00295 -0.00054 -0.00051 71 72 73 74 75 71 4YY 0.00107 72 4ZZ -0.00034 0.00117 73 4XY -0.00008 0.00006 0.00057 74 4XZ 0.00024 0.00005 -0.00027 0.00072 75 4YZ 0.00019 0.00001 0.00034 0.00002 0.00060 76 10 H 1S 0.00191 -0.00696 -0.00815 0.00378 -0.00749 77 2S 0.00236 -0.00405 -0.00602 0.00322 -0.00479 78 3PX -0.00017 -0.00024 -0.00015 -0.00008 -0.00030 79 3PY -0.00012 0.00033 0.00013 -0.00013 0.00001 80 3PZ -0.00018 0.00015 -0.00013 0.00019 -0.00008 81 11 H 1S 0.00614 -0.00695 0.00391 0.00070 0.00837 82 2S 0.00545 -0.00405 0.00278 0.00119 0.00565 83 3PX -0.00009 -0.00010 0.00022 -0.00021 0.00021 84 3PY 0.00011 -0.00039 0.00000 0.00004 0.00014 85 3PZ -0.00011 0.00015 0.00007 0.00015 0.00015 86 12 H 1S -0.01009 0.00909 0.00071 0.00368 0.00071 87 2S -0.00613 0.00849 0.00012 0.00248 0.00048 88 3PX -0.00018 0.00006 0.00015 -0.00017 0.00002 89 3PY -0.00010 0.00001 -0.00016 0.00002 -0.00025 90 3PZ 0.00044 -0.00011 -0.00003 -0.00012 -0.00002 91 13 S 1S -0.00033 0.00064 0.00036 -0.00149 -0.00029 92 2S 0.00218 -0.00246 -0.00183 0.00690 0.00134 93 2PX -0.00394 -0.00040 0.00346 -0.00830 -0.00194 94 2PY -0.00216 -0.00008 -0.00331 -0.00194 0.00129 95 2PZ 0.00060 0.00580 -0.00207 -0.00096 -0.00019 96 3S -0.00603 0.00370 0.00352 -0.01377 -0.00268 97 3PX 0.00992 0.00207 -0.00738 0.01715 0.00382 98 3PY 0.00510 0.00040 0.00760 0.00382 -0.00170 99 3PZ -0.00071 -0.01534 0.00432 0.00263 0.00051 100 4S -0.00401 0.00684 0.00132 -0.00473 -0.00092 101 4PX 0.00068 0.00066 -0.00116 0.00332 0.00095 102 4PY 0.00049 0.00013 0.00079 0.00095 -0.00138 103 4PZ -0.00024 -0.00585 0.00185 0.00123 0.00024 104 5XX -0.00056 -0.00108 -0.00016 -0.00131 -0.00062 105 5YY 0.00126 -0.00021 0.00007 0.00102 0.00056 106 5ZZ -0.00050 0.00063 0.00012 0.00047 0.00009 107 5XY 0.00011 -0.00020 0.00149 -0.00077 0.00089 108 5XZ 0.00182 -0.00042 -0.00085 0.00152 0.00036 109 5YZ 0.00067 -0.00008 0.00073 0.00036 -0.00025 76 77 78 79 80 76 10 H 1S 0.20876 77 2S 0.12714 0.08510 78 3PX 0.00633 0.00316 0.00031 79 3PY -0.00571 -0.00289 -0.00018 0.00031 80 3PZ 0.00244 0.00128 0.00007 -0.00008 0.00016 81 11 H 1S -0.01687 -0.02463 -0.00120 -0.00483 -0.00095 82 2S -0.02464 -0.01930 -0.00179 -0.00229 -0.00105 83 3PX -0.00292 -0.00252 -0.00001 -0.00002 -0.00006 84 3PY 0.00403 0.00145 0.00016 -0.00034 0.00005 85 3PZ -0.00095 -0.00105 -0.00004 -0.00007 0.00010 86 12 H 1S -0.02120 -0.02916 0.00048 -0.00045 0.00474 87 2S -0.03115 -0.02514 -0.00087 0.00077 0.00297 88 3PX -0.00311 -0.00208 -0.00002 0.00013 -0.00005 89 3PY 0.00304 0.00204 0.00012 0.00001 0.00004 90 3PZ -0.00195 0.00013 -0.00017 0.00019 -0.00022 91 13 S 1S -0.00367 -0.00511 -0.00006 0.00028 -0.00006 92 2S 0.01666 0.02055 -0.00011 -0.00103 0.00029 93 2PX -0.01617 -0.02858 0.00160 0.00057 -0.00100 94 2PY -0.00084 0.00701 0.00021 0.00014 -0.00005 95 2PZ 0.00074 0.00016 -0.00085 -0.00004 0.00076 96 3S -0.03860 -0.03605 0.00067 0.00184 -0.00105 97 3PX 0.04823 0.06652 -0.00598 -0.00213 0.00368 98 3PY -0.00064 -0.01637 0.00025 -0.00023 -0.00014 99 3PZ -0.00166 -0.00033 0.00235 0.00042 -0.00189 100 4S -0.04951 -0.03250 -0.00133 0.00247 0.00008 101 4PX 0.01140 0.00948 -0.00077 -0.00090 0.00120 102 4PY 0.01447 0.00562 0.00059 -0.00018 0.00028 103 4PZ -0.00928 -0.00347 0.00056 0.00069 -0.00094 104 5XX 0.01197 0.00382 0.00087 -0.00039 -0.00017 105 5YY -0.00275 0.00145 -0.00055 -0.00004 -0.00002 106 5ZZ -0.00574 -0.00355 -0.00016 0.00026 0.00017 107 5XY -0.01605 -0.01367 -0.00021 -0.00001 -0.00038 108 5XZ 0.00739 0.00927 -0.00064 -0.00025 0.00003 109 5YZ 0.00200 -0.00054 0.00007 -0.00004 -0.00005 81 82 83 84 85 81 11 H 1S 0.20877 82 2S 0.12714 0.08510 83 3PX 0.00372 0.00184 0.00019 84 3PY 0.00767 0.00386 0.00013 0.00043 85 3PZ 0.00244 0.00128 0.00004 0.00010 0.00016 86 12 H 1S -0.02120 -0.02915 0.00028 0.00060 0.00474 87 2S -0.03114 -0.02512 -0.00051 -0.00104 0.00297 88 3PX -0.00175 -0.00116 0.00007 -0.00011 -0.00003 89 3PY -0.00398 -0.00267 -0.00009 -0.00008 -0.00006 90 3PZ -0.00195 0.00013 -0.00009 -0.00024 -0.00022 91 13 S 1S -0.00367 -0.00511 0.00005 -0.00029 -0.00006 92 2S 0.01666 0.02055 -0.00049 0.00091 0.00029 93 2PX -0.01530 -0.02387 0.00167 0.00004 -0.00094 94 2PY -0.00530 -0.01723 0.00040 0.00007 -0.00033 95 2PZ 0.00073 0.00014 -0.00081 -0.00028 0.00076 96 3S -0.03860 -0.03606 0.00131 -0.00145 -0.00105 97 3PX 0.04446 0.05552 -0.00582 -0.00014 0.00336 98 3PY 0.01871 0.04015 -0.00252 -0.00039 0.00151 99 3PZ -0.00163 -0.00026 0.00234 0.00050 -0.00189 100 4S -0.04952 -0.03249 -0.00031 -0.00279 0.00008 101 4PX 0.01600 0.01091 -0.00079 0.00065 0.00122 102 4PY -0.00913 -0.00164 -0.00084 -0.00016 0.00020 103 4PZ -0.00926 -0.00344 0.00077 -0.00043 -0.00094 104 5XX 0.00023 -0.00476 0.00038 0.00052 -0.00037 105 5YY 0.00899 0.01002 -0.00024 -0.00001 0.00019 106 5ZZ -0.00574 -0.00355 -0.00005 -0.00030 0.00017 107 5XY 0.01744 0.01076 0.00062 0.00039 0.00021 108 5XZ 0.00761 0.00839 -0.00062 0.00001 0.00001 109 5YZ 0.00092 0.00398 -0.00030 -0.00006 0.00006 86 87 88 89 90 86 12 H 1S 0.21045 87 2S 0.13595 0.10204 88 3PX 0.00022 -0.00008 0.00013 89 3PY 0.00004 -0.00002 0.00000 0.00011 90 3PZ -0.00886 -0.00456 0.00001 0.00000 0.00051 91 13 S 1S -0.00065 0.00036 -0.00006 -0.00001 0.00024 92 2S 0.00108 -0.00490 -0.00012 -0.00002 -0.00057 93 2PX -0.01542 -0.02080 0.00162 0.00027 -0.00012 94 2PY -0.00300 -0.00405 0.00027 0.00028 -0.00002 95 2PZ 0.02104 0.04805 -0.00135 -0.00026 0.00029 96 3S -0.01239 0.01557 0.00080 0.00016 0.00106 97 3PX 0.04144 0.04758 -0.00528 -0.00095 0.00068 98 3PY 0.00807 0.00927 -0.00095 -0.00058 0.00013 99 3PZ -0.06193 -0.12437 0.00537 0.00104 -0.00129 100 4S 0.03029 0.04899 0.00050 0.00010 0.00069 101 4PX 0.02948 0.01999 -0.00106 -0.00027 -0.00117 102 4PY 0.00574 0.00389 -0.00027 0.00026 -0.00023 103 4PZ -0.02866 -0.05124 0.00234 0.00046 -0.00002 104 5XX -0.00922 -0.00987 0.00013 0.00022 -0.00015 105 5YY -0.00331 -0.00239 -0.00033 -0.00026 0.00032 106 5ZZ 0.01018 0.00714 0.00025 0.00005 -0.00028 107 5XY -0.00138 -0.00174 0.00023 -0.00051 -0.00011 108 5XZ -0.01131 -0.00425 -0.00057 -0.00012 0.00071 109 5YZ -0.00220 -0.00083 -0.00012 0.00003 0.00014 91 92 93 94 95 91 13 S 1S 2.15359 92 2S -0.59981 2.35105 93 2PX 0.00000 0.00000 2.05838 94 2PY 0.00000 0.00000 0.00000 2.05840 95 2PZ 0.00738 -0.03195 0.00000 0.00000 2.09494 96 3S 0.02889 -0.38954 0.00000 0.00001 0.08886 97 3PX 0.00000 0.00001 -0.18605 0.00000 -0.00001 98 3PY 0.00000 0.00001 0.00000 -0.18609 -0.00001 99 3PZ -0.02034 0.08806 -0.00001 -0.00001 -0.28730 100 4S 0.07327 -0.27888 0.00002 0.00000 0.07590 101 4PX 0.00000 -0.00001 -0.06608 -0.00001 -0.00001 102 4PY 0.00000 0.00000 0.00000 -0.06613 -0.00002 103 4PZ -0.00345 0.02487 0.00000 -0.00001 -0.16002 104 5XX 0.02636 -0.03457 0.01250 0.00816 -0.00321 105 5YY 0.02636 -0.03456 -0.01250 -0.00816 -0.00318 106 5ZZ 0.02403 -0.02443 0.00000 0.00000 -0.00454 107 5XY 0.00000 0.00000 0.00941 -0.01445 0.00000 108 5XZ 0.00000 0.00000 -0.02120 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 -0.02120 0.00000 96 97 98 99 100 96 3S 1.21260 97 3PX -0.00001 0.65300 98 3PY -0.00004 0.00000 0.65312 99 3PZ -0.23262 0.00002 0.00002 0.92398 100 4S 0.45091 -0.00003 -0.00001 -0.20329 0.24133 101 4PX 0.00000 0.12287 0.00002 0.00003 0.00001 102 4PY -0.00002 0.00000 0.12299 0.00005 0.00000 103 4PZ -0.11565 0.00000 0.00002 0.38111 -0.07973 104 5XX -0.00134 -0.03592 -0.02344 0.00688 -0.00623 105 5YY -0.00136 0.03591 0.02345 0.00680 -0.00621 106 5ZZ -0.02635 0.00000 0.00000 0.01457 0.00150 107 5XY 0.00000 -0.02703 0.04152 -0.00001 0.00000 108 5XZ 0.00000 0.06295 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.06294 0.00000 0.00000 101 102 103 104 105 101 4PX 0.03091 102 4PY 0.00000 0.03094 103 4PZ 0.00001 0.00002 0.16203 104 5XX -0.00384 -0.00251 0.00205 0.00831 105 5YY 0.00384 0.00251 0.00202 -0.00460 0.00831 106 5ZZ 0.00000 0.00000 0.00787 -0.00093 -0.00093 107 5XY -0.00289 0.00445 0.00000 0.00000 0.00000 108 5XZ 0.00988 0.00000 0.00000 -0.00303 0.00302 109 5YZ 0.00000 0.00989 0.00000 -0.00197 0.00197 106 107 108 109 106 5ZZ 0.00397 107 5XY 0.00000 0.00861 108 5XZ 0.00000 -0.00228 0.00792 109 5YZ 0.00000 0.00350 0.00000 0.00792 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05303 2 2S -0.01273 0.31053 3 2PX 0.00000 0.00000 0.39166 4 2PY 0.00000 0.00000 0.00000 0.37878 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41099 6 3S -0.03591 0.25413 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10714 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10219 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11075 10 4XX -0.00118 -0.00485 0.00000 0.00000 0.00000 11 4YY -0.00119 -0.00486 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 -0.00191 0.03102 0.00945 0.07873 0.01039 17 2S -0.00114 0.01576 0.00413 0.03931 0.00483 18 3PX -0.00003 0.00030 0.00064 0.00034 0.00006 19 3PY -0.00021 0.00250 0.00052 0.00163 0.00062 20 3PZ -0.00003 0.00033 0.00006 0.00052 0.00056 21 3 H 1S -0.00191 0.03102 0.08480 0.00329 0.01047 22 2S -0.00114 0.01577 0.04207 0.00131 0.00487 23 3PX -0.00023 0.00269 0.00199 0.00016 0.00067 24 3PY -0.00001 0.00010 0.00006 0.00091 0.00002 25 3PZ -0.00003 0.00033 0.00056 0.00002 0.00056 26 4 H 1S -0.00191 0.03129 0.00045 0.00061 0.09740 27 2S -0.00097 0.01436 0.00010 0.00014 0.05100 28 3PX 0.00000 0.00001 0.00100 0.00000 -0.00001 29 3PY 0.00000 0.00002 0.00000 0.00098 -0.00002 30 3PZ -0.00026 0.00306 0.00001 0.00002 0.00292 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 34 2PY 0.00000 -0.00002 -0.00001 -0.00019 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00014 0.00004 -0.00189 0.00000 37 3PX 0.00001 -0.00008 -0.00004 0.00016 0.00000 38 3PY 0.00002 -0.00041 -0.00022 -0.00336 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00003 -0.00010 0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00002 0.00001 0.00011 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 -0.00009 -0.00004 -0.00037 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 -0.00002 0.00000 0.00000 63 2PX 0.00000 -0.00002 -0.00016 -0.00002 0.00000 64 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00014 -0.00182 -0.00002 0.00000 67 3PX 0.00002 -0.00033 -0.00298 -0.00054 0.00000 68 3PY 0.00001 -0.00015 0.00007 -0.00001 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 0.00001 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 0.00002 0.00010 0.00002 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00001 -0.00007 0.00000 0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00009 -0.00033 -0.00008 0.00016 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 -0.00001 -0.00022 -0.00029 -0.00006 93 2PX 0.00000 -0.00006 -0.00016 -0.00034 -0.00013 94 2PY 0.00000 -0.00008 -0.00034 -0.00032 -0.00017 95 2PZ 0.00000 -0.00005 -0.00014 -0.00019 -0.00004 96 3S 0.00002 -0.00147 0.00559 0.00737 0.00214 97 3PX -0.00036 0.00610 0.00618 0.01865 0.00707 98 3PY -0.00048 0.00805 0.01866 0.01393 0.00932 99 3PZ -0.00024 0.00464 0.00816 0.01075 -0.00003 100 4S 0.00137 -0.01153 0.00303 0.00399 -0.00411 101 4PX 0.00027 -0.00185 -0.00023 0.00552 0.00252 102 4PY 0.00035 -0.00244 0.00552 0.00021 0.00331 103 4PZ 0.00006 0.00156 0.00413 0.00544 -0.00259 104 5XX 0.00000 0.00011 -0.00087 0.00125 0.00050 105 5YY -0.00001 0.00045 0.00196 -0.00110 0.00091 106 5ZZ 0.00000 -0.00006 0.00023 0.00031 -0.00013 107 5XY -0.00004 0.00145 0.00073 0.00170 0.00139 108 5XZ -0.00002 0.00059 0.00057 0.00160 -0.00004 109 5YZ -0.00002 0.00077 0.00160 0.00122 -0.00005 6 7 8 9 10 6 3S 0.34361 7 3PX 0.00000 0.09329 8 3PY 0.00000 0.00000 0.08850 9 3PZ 0.00000 0.00000 0.00000 0.09424 10 4XX -0.00353 0.00000 0.00000 0.00000 0.00095 11 4YY -0.00340 0.00000 0.00000 0.00000 0.00006 12 4ZZ -0.00398 0.00000 0.00000 0.00000 -0.00007 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 0.04230 0.00787 0.05018 0.00753 -0.00080 17 2S 0.02004 0.00507 0.04026 0.00520 -0.00111 18 3PX 0.00016 0.00049 0.00006 0.00002 0.00000 19 3PY 0.00155 0.00016 0.00000 0.00016 -0.00004 20 3PZ 0.00018 0.00002 0.00011 0.00045 -0.00002 21 3 H 1S 0.04233 0.05483 0.00315 0.00759 0.00235 22 2S 0.02008 0.04345 0.00182 0.00525 0.00211 23 3PX 0.00166 0.00005 0.00007 0.00017 0.00002 24 3PY 0.00005 0.00000 0.00060 0.00001 -0.00001 25 3PZ 0.00018 0.00012 0.00001 0.00045 -0.00002 26 4 H 1S 0.04046 0.00048 0.00065 0.06297 -0.00104 27 2S 0.01483 0.00016 0.00022 0.05122 -0.00207 28 3PX 0.00001 0.00064 0.00000 -0.00001 0.00000 29 3PY 0.00001 0.00000 0.00062 -0.00001 0.00000 30 3PZ 0.00182 0.00001 0.00001 0.00017 -0.00005 31 5 C 1S 0.00000 0.00000 0.00003 0.00000 0.00000 32 2S -0.00014 0.00004 -0.00053 0.00000 0.00000 33 2PX -0.00017 0.00001 -0.00009 0.00000 0.00000 34 2PY -0.00168 -0.00046 -0.00292 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 36 3S -0.00046 0.00028 -0.00539 0.00000 -0.00001 37 3PX -0.00066 -0.00010 0.00030 0.00000 0.00000 38 3PY -0.00444 -0.00101 -0.00662 0.00000 -0.00006 39 3PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 40 4XX 0.00002 0.00000 0.00001 0.00000 0.00000 41 4YY 0.00004 0.00002 0.00013 0.00000 0.00000 42 4ZZ -0.00003 -0.00001 -0.00006 0.00000 0.00000 43 4XY 0.00002 -0.00002 0.00006 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 6 H 1S -0.00005 -0.00003 -0.00008 -0.00003 0.00000 47 2S -0.00004 0.00002 -0.00024 -0.00005 0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00003 0.00002 0.00006 0.00000 0.00000 52 2S 0.00056 0.00020 0.00106 0.00004 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 -0.00027 -0.00010 -0.00024 -0.00001 0.00000 57 2S -0.00170 -0.00035 -0.00148 0.00043 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 -0.00001 0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00003 -0.00001 0.00000 0.00000 62 2S -0.00014 -0.00053 0.00005 0.00000 0.00000 63 2PX -0.00148 -0.00232 -0.00088 0.00000 0.00002 64 2PY -0.00037 -0.00027 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 66 3S -0.00046 -0.00532 0.00023 0.00000 0.00012 67 3PX -0.00378 -0.00554 -0.00201 0.00000 0.00032 68 3PY -0.00131 0.00012 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 70 4XX 0.00001 0.00006 0.00002 0.00000 0.00000 71 4YY 0.00003 0.00004 0.00001 0.00000 0.00000 72 4ZZ -0.00003 -0.00005 -0.00002 0.00000 0.00000 73 4XY 0.00004 0.00009 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 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 0.00055 0.00091 0.00034 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 -0.00005 -0.00010 0.00000 -0.00003 0.00000 82 2S -0.00003 -0.00023 0.00000 -0.00005 -0.00001 83 3PX -0.00001 -0.00001 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 -0.00027 -0.00017 -0.00017 -0.00001 0.00000 87 2S -0.00170 -0.00119 -0.00065 0.00044 -0.00002 88 3PX 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 -0.00002 0.00001 0.00000 92 2S 0.00155 0.00027 0.00035 -0.00015 0.00000 93 2PX -0.00056 -0.00012 -0.00084 -0.00028 0.00000 94 2PY -0.00074 -0.00084 -0.00040 -0.00037 -0.00001 95 2PZ -0.00029 -0.00032 -0.00043 0.00004 -0.00001 96 3S -0.01492 0.00070 0.00094 0.00198 0.00003 97 3PX 0.01436 -0.00035 0.01893 0.00642 -0.00036 98 3PY 0.01894 0.01894 0.00488 0.00847 0.00064 99 3PZ 0.00834 0.00737 0.00972 -0.00246 0.00056 100 4S -0.03655 -0.00059 -0.00078 -0.00670 -0.00030 101 4PX -0.00184 -0.00050 0.00577 0.00231 0.00000 102 4PY -0.00241 0.00577 -0.00087 0.00305 0.00036 103 4PZ 0.00274 0.00401 0.00529 -0.00232 0.00051 104 5XX 0.00055 -0.00173 0.00218 0.00071 0.00004 105 5YY 0.00173 0.00294 -0.00159 0.00126 -0.00008 106 5ZZ -0.00075 0.00030 0.00040 -0.00072 -0.00001 107 5XY 0.00197 0.00007 0.00042 0.00087 0.00000 108 5XZ 0.00072 0.00005 0.00091 0.00006 -0.00004 109 5YZ 0.00095 0.00091 0.00028 0.00008 0.00000 11 12 13 14 15 11 4YY 0.00099 12 4ZZ -0.00006 0.00117 13 4XY 0.00000 0.00000 0.00088 14 4XZ 0.00000 0.00000 0.00000 0.00065 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 H 1S 0.00171 -0.00105 0.00103 0.00026 0.00118 17 2S 0.00166 -0.00145 0.00019 0.00003 0.00021 18 3PX -0.00003 -0.00001 -0.00004 0.00001 0.00001 19 3PY 0.00002 -0.00006 0.00002 0.00002 0.00003 20 3PZ -0.00003 -0.00001 0.00001 0.00000 -0.00003 21 3 H 1S -0.00086 -0.00105 0.00044 0.00133 0.00012 22 2S -0.00147 -0.00145 0.00008 0.00023 0.00001 23 3PX -0.00003 -0.00007 0.00001 0.00004 0.00001 24 3PY 0.00000 0.00000 -0.00007 0.00000 0.00002 25 3PZ -0.00001 -0.00001 0.00000 -0.00003 0.00000 26 4 H 1S -0.00099 0.00411 0.00000 0.00008 0.00011 27 2S -0.00205 0.00366 0.00000 0.00001 0.00002 28 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 30 3PZ -0.00005 0.00005 0.00000 0.00000 0.00001 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 0.00002 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00011 -0.00003 -0.00002 0.00000 0.00000 37 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 38 3PY 0.00032 -0.00008 -0.00004 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00002 0.00000 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 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 -0.00003 0.00003 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00002 -0.00003 -0.00002 0.00000 0.00000 67 3PX -0.00008 -0.00008 -0.00003 0.00000 0.00000 68 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00002 0.00003 -0.00001 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 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 93 2PX -0.00002 0.00000 -0.00002 -0.00001 -0.00002 94 2PY 0.00000 0.00000 -0.00003 -0.00002 -0.00002 95 2PZ -0.00001 0.00000 -0.00002 0.00000 0.00000 96 3S 0.00024 0.00024 0.00069 0.00044 0.00057 97 3PX 0.00104 -0.00011 0.00050 0.00022 0.00076 98 3PY -0.00023 -0.00015 0.00095 0.00076 0.00051 99 3PZ 0.00089 -0.00037 0.00086 -0.00001 -0.00001 100 4S -0.00015 0.00119 0.00014 0.00008 0.00011 101 4PX 0.00041 -0.00009 -0.00001 0.00000 0.00009 102 4PY 0.00013 -0.00012 0.00001 0.00009 0.00001 103 4PZ 0.00072 -0.00066 0.00018 0.00002 0.00003 104 5XX -0.00008 -0.00003 0.00000 -0.00002 0.00005 105 5YY 0.00007 -0.00004 -0.00001 0.00008 -0.00002 106 5ZZ -0.00001 0.00001 0.00002 0.00000 0.00000 107 5XY 0.00000 -0.00004 0.00009 0.00006 0.00011 108 5XZ 0.00004 0.00000 0.00008 0.00001 0.00003 109 5YZ -0.00004 0.00001 0.00013 0.00003 0.00002 16 17 18 19 20 16 2 H 1S 0.20878 17 2S 0.08372 0.08515 18 3PX 0.00000 0.00000 0.00015 19 3PY 0.00000 0.00000 0.00000 0.00046 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 21 3 H 1S -0.00031 -0.00366 0.00007 0.00002 0.00000 22 2S -0.00366 -0.00773 0.00022 -0.00003 0.00000 23 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00006 0.00019 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00036 -0.00420 0.00000 0.00001 0.00007 27 2S -0.00449 -0.00988 0.00000 -0.00006 0.00023 28 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 29 3PY 0.00005 0.00016 0.00000 0.00000 0.00000 30 3PZ 0.00003 -0.00001 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 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00012 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 0.00000 -0.00001 0.00000 0.00000 0.00000 38 3PY 0.00008 0.00126 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 0.00000 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00005 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 -0.00015 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00008 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 0.00002 -0.00021 -0.00001 0.00000 0.00000 68 3PY -0.00012 -0.00002 0.00001 0.00000 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 0.00013 0.00000 0.00000 0.00000 82 2S 0.00013 0.00123 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 87 2S -0.00002 -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 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00022 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 0.00000 0.00000 97 3PX -0.00017 -0.00084 0.00000 0.00001 0.00000 98 3PY -0.00088 -0.00851 0.00003 0.00008 0.00002 99 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 100 4S -0.00361 -0.00802 0.00002 -0.00011 0.00000 101 4PX -0.00111 -0.00134 -0.00001 -0.00002 0.00001 102 4PY -0.00048 -0.00224 0.00004 0.00004 0.00002 103 4PZ -0.00033 -0.00028 0.00001 0.00000 -0.00002 104 5XX -0.00002 -0.00044 0.00000 0.00000 0.00000 105 5YY 0.00017 0.00137 0.00000 0.00001 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00000 -0.00018 0.00000 0.00000 0.00000 108 5XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 109 5YZ -0.00001 -0.00015 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20877 22 2S 0.08369 0.08510 23 3PX 0.00000 0.00000 0.00048 24 3PY 0.00000 0.00000 0.00000 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 26 4 H 1S -0.00036 -0.00420 0.00001 0.00000 0.00007 27 2S -0.00449 -0.00989 -0.00007 0.00000 0.00023 28 3PX 0.00005 0.00017 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00015 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 36 3S -0.00005 -0.00003 0.00000 -0.00001 0.00000 37 3PX -0.00010 0.00000 0.00000 0.00001 0.00000 38 3PY 0.00000 -0.00023 0.00000 -0.00001 0.00000 39 3PZ -0.00003 -0.00005 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00002 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 0.00013 0.00000 0.00000 0.00000 47 2S 0.00013 0.00124 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 -0.00001 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 0.00012 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 0.00055 0.00000 0.00000 0.00000 67 3PX 0.00008 0.00125 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00001 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 0.00019 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00004 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 0.00001 0.00000 97 3PX -0.00076 -0.00762 0.00005 0.00004 0.00001 98 3PY -0.00029 -0.00171 0.00002 0.00001 0.00000 99 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 100 4S -0.00361 -0.00803 -0.00011 0.00002 0.00000 101 4PX -0.00001 -0.00156 0.00003 0.00006 0.00002 102 4PY -0.00156 -0.00200 -0.00002 0.00000 0.00001 103 4PZ -0.00033 -0.00028 0.00000 0.00001 -0.00002 104 5XX 0.00015 0.00138 0.00000 0.00000 0.00000 105 5YY -0.00003 -0.00055 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00003 -0.00008 0.00000 0.00000 0.00000 108 5XZ -0.00001 -0.00013 0.00000 0.00000 0.00000 109 5YZ -0.00001 -0.00005 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21043 27 2S 0.08949 0.10204 28 3PX 0.00000 0.00000 0.00012 29 3PY 0.00000 0.00000 0.00000 0.00012 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 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 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00042 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00016 0.00000 0.00000 0.00000 36 3S -0.00027 -0.00170 0.00000 -0.00001 0.00000 37 3PX 0.00006 0.00018 0.00000 0.00000 0.00000 38 3PY -0.00039 -0.00202 0.00000 -0.00001 0.00000 39 3PZ -0.00001 0.00044 0.00000 0.00001 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00005 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 -0.00002 0.00000 0.00000 0.00000 47 2S -0.00001 -0.00025 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 0.00034 0.00000 0.00000 0.00000 57 2S 0.00034 0.00334 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 -0.00040 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00016 0.00000 0.00000 0.00000 66 3S -0.00027 -0.00170 -0.00001 0.00000 0.00000 67 3PX -0.00042 -0.00206 -0.00001 0.00000 0.00000 68 3PY 0.00008 0.00022 0.00000 0.00000 0.00000 69 3PZ -0.00001 0.00043 0.00001 0.00000 0.00000 70 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 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 -0.00002 0.00000 0.00000 0.00000 82 2S -0.00001 -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 0.00034 0.00000 0.00000 0.00000 87 2S 0.00034 0.00334 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 0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00006 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 -0.00022 -0.00173 0.00001 0.00001 0.00000 98 3PY -0.00029 -0.00227 0.00001 0.00001 0.00000 99 3PZ -0.00092 -0.01242 0.00003 0.00003 0.00001 100 4S 0.00204 0.01147 0.00001 0.00001 -0.00002 101 4PX -0.00150 -0.00239 0.00000 0.00002 -0.00003 102 4PY -0.00197 -0.00314 0.00002 0.00000 -0.00004 103 4PZ -0.00400 -0.01686 0.00006 0.00009 0.00000 104 5XX -0.00001 -0.00030 0.00000 0.00000 0.00000 105 5YY -0.00001 -0.00038 0.00000 0.00000 0.00000 106 5ZZ 0.00005 0.00056 0.00000 0.00000 0.00000 107 5XY -0.00001 -0.00009 0.00000 0.00000 0.00000 108 5XZ 0.00003 0.00009 0.00000 0.00000 0.00000 109 5YZ 0.00004 0.00012 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05303 32 2S -0.01273 0.31053 33 2PX 0.00000 0.00000 0.42236 34 2PY 0.00000 0.00000 0.00000 0.34806 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.41097 36 3S -0.03592 0.25414 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11893 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09039 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11076 40 4XX -0.00116 -0.00483 0.00000 0.00000 0.00000 41 4YY -0.00121 -0.00488 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 0.08504 0.00312 0.01041 47 2S -0.00113 0.01576 0.04156 0.00188 0.00484 48 3PX -0.00023 0.00269 0.00169 0.00028 0.00065 49 3PY -0.00001 0.00010 0.00040 0.00076 0.00003 50 3PZ -0.00003 0.00033 0.00056 0.00002 0.00056 51 7 H 1S -0.00191 0.03102 0.03816 0.04996 0.01047 52 2S -0.00114 0.01577 0.01794 0.02546 0.00487 53 3PX -0.00010 0.00120 -0.00010 0.00134 0.00028 54 3PY -0.00013 0.00159 0.00162 0.00026 0.00041 55 3PZ -0.00003 0.00033 0.00025 0.00033 0.00056 56 8 H 1S -0.00191 0.03128 0.00011 0.00094 0.09738 57 2S -0.00097 0.01436 0.00003 0.00021 0.05100 58 3PX 0.00000 0.00000 0.00104 0.00000 0.00000 59 3PY 0.00000 0.00003 0.00000 0.00094 -0.00003 60 3PZ -0.00026 0.00306 0.00000 0.00003 0.00292 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00002 -0.00001 0.00000 63 2PX 0.00000 -0.00001 -0.00006 -0.00006 0.00000 64 2PY 0.00000 -0.00001 -0.00005 -0.00003 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00014 -0.00133 -0.00052 0.00000 67 3PX 0.00000 -0.00012 -0.00121 -0.00149 0.00000 68 3PY 0.00003 -0.00037 -0.00051 -0.00024 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 0.00001 -0.00008 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 0.00002 0.00006 0.00007 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 -0.00009 -0.00018 -0.00023 0.00016 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 0.00001 0.00000 92 2S 0.00000 -0.00001 -0.00005 -0.00045 -0.00006 93 2PX 0.00000 -0.00002 0.00000 -0.00013 -0.00003 94 2PY 0.00000 -0.00013 -0.00013 -0.00090 -0.00027 95 2PZ 0.00000 -0.00005 -0.00004 -0.00030 -0.00004 96 3S 0.00002 -0.00146 0.00137 0.01158 0.00214 97 3PX -0.00009 0.00150 -0.00074 0.00719 0.00173 98 3PY -0.00075 0.01266 0.00719 0.04378 0.01464 99 3PZ -0.00024 0.00463 0.00200 0.01689 -0.00003 100 4S 0.00137 -0.01152 0.00074 0.00628 -0.00410 101 4PX 0.00006 -0.00045 0.00211 0.00213 0.00062 102 4PY 0.00055 -0.00383 0.00213 0.00466 0.00521 103 4PZ 0.00006 0.00156 0.00101 0.00856 -0.00259 104 5XX 0.00000 -0.00026 0.00005 -0.00062 -0.00004 105 5YY -0.00005 0.00171 0.00136 0.00085 0.00230 106 5ZZ 0.00000 -0.00006 0.00006 0.00048 -0.00013 107 5XY -0.00002 0.00056 0.00038 0.00165 0.00054 108 5XZ 0.00000 0.00014 0.00000 0.00062 -0.00001 109 5YZ -0.00004 0.00122 0.00062 0.00375 -0.00008 36 37 38 39 40 36 3S 0.34362 37 3PX 0.00000 0.10465 38 3PY 0.00000 0.00000 0.07712 39 3PZ 0.00000 0.00000 0.00000 0.09426 40 4XX -0.00388 0.00000 0.00000 0.00000 0.00102 41 4YY -0.00305 0.00000 0.00000 0.00000 0.00001 42 4ZZ -0.00398 0.00000 0.00000 0.00000 -0.00011 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 0.05704 0.00098 0.00754 0.00278 47 2S 0.02005 0.04385 0.00146 0.00522 0.00249 48 3PX 0.00163 0.00004 0.00003 0.00017 0.00003 49 3PY 0.00007 0.00010 0.00055 0.00001 -0.00001 50 3PZ 0.00018 0.00013 0.00000 0.00045 -0.00002 51 7 H 1S 0.04231 0.02782 0.03018 0.00758 -0.00003 52 2S 0.02004 0.01996 0.02533 0.00524 0.00033 53 3PX 0.00070 0.00009 0.00025 0.00008 0.00000 54 3PY 0.00100 0.00042 -0.00005 0.00010 -0.00005 55 3PZ 0.00018 0.00007 0.00006 0.00045 -0.00003 56 8 H 1S 0.04047 0.00012 0.00100 0.06298 -0.00116 57 2S 0.01486 0.00004 0.00034 0.05123 -0.00214 58 3PX 0.00000 0.00070 0.00000 0.00000 0.00000 59 3PY 0.00001 0.00000 0.00057 -0.00001 0.00000 60 3PZ 0.00182 0.00000 0.00002 0.00018 -0.00005 61 9 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 62 2S -0.00014 -0.00043 -0.00005 0.00000 0.00000 63 2PX -0.00077 -0.00061 -0.00159 0.00000 0.00001 64 2PY -0.00107 -0.00061 -0.00065 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 66 3S -0.00046 -0.00414 -0.00096 0.00000 0.00010 67 3PX -0.00166 -0.00174 -0.00418 0.00000 0.00017 68 3PY -0.00344 -0.00074 -0.00076 0.00000 0.00008 69 3PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 70 4XX -0.00003 -0.00004 -0.00005 0.00000 0.00000 71 4YY 0.00009 0.00009 0.00010 0.00000 0.00000 72 4ZZ -0.00003 -0.00001 -0.00006 0.00000 0.00000 73 4XY 0.00003 0.00005 0.00005 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 76 10 H 1S -0.00005 -0.00015 0.00004 -0.00003 0.00000 77 2S -0.00004 -0.00015 -0.00008 -0.00005 0.00000 78 3PX 0.00000 -0.00001 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 0.00003 0.00002 0.00006 0.00000 0.00000 82 2S 0.00055 0.00044 0.00082 0.00004 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 -0.00027 0.00001 -0.00035 -0.00001 0.00000 87 2S -0.00170 -0.00034 -0.00149 0.00044 -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 -0.00004 0.00000 -0.00003 0.00001 0.00000 92 2S 0.00155 0.00007 0.00055 -0.00015 0.00000 93 2PX -0.00014 0.00002 -0.00032 -0.00007 0.00000 94 2PY -0.00117 -0.00032 -0.00158 -0.00058 0.00000 95 2PZ -0.00029 -0.00008 -0.00067 0.00004 0.00000 96 3S -0.01492 0.00017 0.00147 0.00197 -0.00026 97 3PX 0.00352 -0.00113 0.00730 0.00157 -0.00007 98 3PY 0.02978 0.00730 0.02894 0.01331 -0.00065 99 3PZ 0.00833 0.00180 0.01527 -0.00245 0.00003 100 4S -0.03654 -0.00015 -0.00123 -0.00670 -0.00060 101 4PX -0.00045 0.00390 0.00223 0.00057 -0.00005 102 4PY -0.00379 0.00222 0.00182 0.00480 -0.00007 103 4PZ 0.00274 0.00098 0.00831 -0.00231 0.00005 104 5XX -0.00163 -0.00057 -0.00160 -0.00033 0.00001 105 5YY 0.00512 0.00162 0.00137 0.00283 -0.00004 106 5ZZ -0.00075 0.00007 0.00063 -0.00072 -0.00001 107 5XY 0.00076 0.00087 0.00063 0.00034 0.00000 108 5XZ 0.00018 0.00005 0.00035 0.00002 0.00000 109 5YZ 0.00149 0.00035 0.00139 0.00013 -0.00007 41 42 43 44 45 41 4YY 0.00126 42 4ZZ -0.00003 0.00117 43 4XY 0.00000 0.00000 0.00066 44 4XZ 0.00000 0.00000 0.00000 0.00061 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 46 6 H 1S -0.00101 -0.00105 0.00017 0.00145 -0.00002 47 2S -0.00178 -0.00145 0.00003 0.00024 0.00000 48 3PX -0.00004 -0.00007 0.00000 0.00004 0.00000 49 3PY 0.00000 0.00000 -0.00006 0.00001 0.00002 50 3PZ -0.00001 -0.00001 0.00000 -0.00003 0.00000 51 7 H 1S -0.00027 -0.00105 0.00223 0.00080 0.00065 52 2S 0.00001 -0.00145 0.00040 0.00012 0.00012 53 3PX -0.00008 -0.00003 0.00002 0.00000 0.00002 54 3PY 0.00001 -0.00004 0.00002 0.00005 0.00000 55 3PZ -0.00003 -0.00001 0.00002 -0.00001 -0.00002 56 8 H 1S -0.00087 0.00411 0.00000 0.00002 0.00017 57 2S -0.00198 0.00366 0.00000 0.00000 0.00003 58 3PX 0.00000 0.00000 0.00000 -0.00007 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 60 3PZ -0.00004 0.00005 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00003 -0.00003 0.00001 0.00000 0.00000 67 3PX -0.00007 -0.00007 0.00005 0.00000 0.00000 68 3PY -0.00003 0.00000 0.00002 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 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 -0.00003 0.00003 -0.00001 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 -0.00003 0.00000 -0.00001 0.00000 -0.00003 93 2PX -0.00001 0.00000 0.00000 0.00000 -0.00001 94 2PY -0.00004 0.00000 -0.00002 -0.00001 -0.00005 95 2PZ -0.00003 0.00000 -0.00001 0.00000 0.00000 96 3S 0.00096 0.00024 0.00027 0.00011 0.00090 97 3PX 0.00071 -0.00003 0.00012 0.00000 0.00029 98 3PY 0.00162 -0.00024 0.00082 0.00029 0.00166 99 3PZ 0.00194 -0.00037 0.00033 0.00000 -0.00002 100 4S 0.00025 0.00119 0.00005 0.00002 0.00017 101 4PX 0.00019 -0.00002 0.00002 0.00003 0.00003 102 4PY 0.00077 -0.00019 0.00003 0.00003 0.00008 103 4PZ 0.00129 -0.00066 0.00007 0.00001 0.00005 104 5XX -0.00004 -0.00001 0.00000 0.00000 -0.00003 105 5YY 0.00016 -0.00009 -0.00002 0.00006 0.00012 106 5ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 107 5XY -0.00002 -0.00002 -0.00003 0.00001 0.00009 108 5XZ 0.00005 0.00000 0.00000 0.00000 0.00001 109 5YZ 0.00009 0.00001 0.00010 0.00001 0.00006 46 47 48 49 50 46 6 H 1S 0.20877 47 2S 0.08372 0.08516 48 3PX 0.00000 0.00000 0.00046 49 3PY 0.00000 0.00000 0.00000 0.00016 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 51 7 H 1S -0.00031 -0.00366 0.00007 0.00002 0.00000 52 2S -0.00366 -0.00773 0.00010 0.00009 0.00000 53 3PX 0.00010 0.00024 0.00001 0.00000 0.00000 54 3PY 0.00000 -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 -0.00421 0.00001 0.00000 0.00007 57 2S -0.00449 -0.00989 -0.00006 -0.00001 0.00023 58 3PX 0.00005 0.00016 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00001 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 0.00008 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 0.00055 0.00000 0.00000 0.00000 67 3PX 0.00007 0.00097 0.00000 0.00000 0.00000 68 3PY 0.00001 0.00028 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 -0.00005 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 0.00011 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00013 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 -0.00036 -0.00427 0.00001 0.00004 0.00001 98 3PY -0.00069 -0.00507 0.00001 0.00007 0.00001 99 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 100 4S -0.00361 -0.00802 -0.00009 0.00000 0.00000 101 4PX 0.00085 0.00004 0.00000 0.00006 0.00001 102 4PY -0.00243 -0.00361 -0.00004 0.00003 0.00002 103 4PZ -0.00033 -0.00028 -0.00001 0.00001 -0.00002 104 5XX 0.00006 0.00091 0.00000 0.00000 0.00000 105 5YY -0.00002 -0.00057 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00011 0.00041 0.00000 0.00000 0.00000 108 5XZ 0.00000 -0.00007 0.00000 0.00000 0.00000 109 5YZ -0.00002 -0.00011 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20879 52 2S 0.08371 0.08513 53 3PX 0.00000 0.00000 0.00026 54 3PY 0.00000 0.00000 0.00000 0.00036 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 56 8 H 1S -0.00036 -0.00420 0.00000 0.00000 0.00007 57 2S -0.00449 -0.00988 -0.00002 -0.00005 0.00023 58 3PX 0.00002 0.00006 0.00000 0.00000 0.00000 59 3PY 0.00003 0.00011 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 -0.00011 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 66 3S -0.00005 -0.00003 0.00000 0.00000 0.00000 67 3PX 0.00005 -0.00011 0.00000 0.00000 0.00000 68 3PY -0.00015 -0.00011 0.00000 0.00000 0.00000 69 3PZ -0.00003 -0.00005 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 87 2S -0.00002 -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 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00024 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 0.00001 -0.00006 0.00000 0.00000 0.00000 98 3PY -0.00106 -0.00929 0.00000 0.00013 0.00002 99 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 100 4S -0.00361 -0.00803 -0.00001 -0.00008 0.00000 101 4PX 0.00018 0.00017 -0.00001 0.00000 0.00000 102 4PY -0.00176 -0.00375 -0.00001 0.00007 0.00003 103 4PZ -0.00033 -0.00028 0.00000 0.00001 -0.00002 104 5XX 0.00000 -0.00008 0.00000 0.00000 0.00000 105 5YY 0.00014 0.00075 0.00000 0.00001 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00001 0.00008 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ -0.00002 -0.00018 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.21041 57 2S 0.08950 0.10205 58 3PX 0.00000 0.00000 0.00012 59 3PY 0.00000 0.00000 0.00000 0.00013 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 -0.00029 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00012 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 0.00000 0.00000 67 3PX -0.00039 -0.00174 -0.00001 0.00000 0.00000 68 3PY 0.00006 -0.00010 0.00000 0.00000 0.00000 69 3PZ -0.00001 0.00044 0.00001 0.00000 0.00000 70 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 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 -0.00002 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 0.00000 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 0.00034 0.00000 0.00000 0.00000 87 2S 0.00034 0.00334 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 0.00001 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00009 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00028 0.00000 0.00000 0.00000 96 3S -0.00009 0.00146 0.00000 0.00000 -0.00001 97 3PX -0.00005 -0.00042 0.00000 0.00000 0.00000 98 3PY -0.00046 -0.00358 0.00000 0.00003 0.00001 99 3PZ -0.00091 -0.01240 0.00001 0.00005 0.00001 100 4S 0.00204 0.01146 0.00000 0.00001 -0.00002 101 4PX -0.00037 -0.00059 0.00000 0.00001 -0.00001 102 4PY -0.00310 -0.00495 0.00001 0.00002 -0.00007 103 4PZ -0.00400 -0.01685 0.00002 0.00013 0.00000 104 5XX 0.00000 -0.00014 0.00000 0.00000 0.00000 105 5YY -0.00003 -0.00060 0.00000 0.00000 0.00000 106 5ZZ 0.00005 0.00055 0.00000 0.00000 0.00000 107 5XY 0.00000 -0.00004 0.00000 0.00000 0.00000 108 5XZ 0.00001 0.00002 0.00000 0.00000 0.00000 109 5YZ 0.00006 0.00019 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 0.34153 64 2PY 0.00000 0.00000 0.00000 0.42889 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.41103 66 3S -0.03591 0.25412 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.08787 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.12147 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.11074 70 4XX -0.00122 -0.00488 0.00000 0.00000 0.00000 71 4YY -0.00115 -0.00483 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 0.03777 0.05038 0.01041 77 2S -0.00114 0.01577 0.01946 0.02395 0.00484 78 3PX -0.00010 0.00120 0.00002 0.00171 0.00031 79 3PY -0.00014 0.00159 0.00143 -0.00004 0.00037 80 3PZ -0.00003 0.00033 0.00025 0.00033 0.00056 81 11 H 1S -0.00191 0.03102 0.00919 0.07896 0.01042 82 2S -0.00114 0.01577 0.00507 0.03834 0.00485 83 3PX -0.00002 0.00029 0.00045 0.00084 0.00008 84 3PY -0.00022 0.00250 0.00066 0.00117 0.00060 85 3PZ -0.00003 0.00033 0.00006 0.00052 0.00056 86 12 H 1S -0.00191 0.03130 0.00102 0.00004 0.09744 87 2S -0.00097 0.01434 0.00023 0.00001 0.05100 88 3PX 0.00000 0.00003 0.00093 0.00000 -0.00003 89 3PY 0.00000 0.00000 0.00000 0.00105 0.00000 90 3PZ -0.00026 0.00307 0.00003 0.00000 0.00291 91 13 S 1S 0.00000 0.00000 0.00001 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00048 -0.00002 -0.00006 93 2PX 0.00000 -0.00014 -0.00106 -0.00005 -0.00029 94 2PY 0.00000 -0.00001 -0.00005 0.00000 -0.00001 95 2PZ 0.00000 -0.00005 -0.00032 -0.00001 -0.00004 96 3S 0.00002 -0.00146 0.01247 0.00047 0.00214 97 3PX -0.00081 0.01364 0.05216 0.00268 0.01580 98 3PY -0.00003 0.00052 0.00268 -0.00013 0.00060 99 3PZ -0.00024 0.00464 0.01822 0.00069 -0.00003 100 4S 0.00136 -0.01152 0.00677 0.00026 -0.00411 101 4PX 0.00059 -0.00413 0.00621 0.00079 0.00562 102 4PY 0.00002 -0.00016 0.00079 0.00323 0.00021 103 4PZ 0.00006 0.00157 0.00923 0.00035 -0.00259 104 5XX -0.00006 0.00206 0.00198 0.00055 0.00267 105 5YY 0.00000 -0.00025 -0.00079 0.00006 -0.00008 106 5ZZ 0.00000 -0.00006 0.00052 0.00002 -0.00013 107 5XY -0.00001 0.00021 0.00070 0.00118 0.00020 108 5XZ -0.00004 0.00131 0.00447 0.00023 -0.00009 109 5YZ 0.00000 0.00005 0.00023 0.00005 0.00000 66 67 68 69 70 66 3S 0.34360 67 3PX 0.00000 0.07469 68 3PY 0.00000 0.00000 0.10714 69 3PZ 0.00000 0.00000 0.00000 0.09422 70 4XX -0.00297 0.00000 0.00000 0.00000 0.00134 71 4YY -0.00396 0.00000 0.00000 0.00000 -0.00001 72 4ZZ -0.00399 0.00000 0.00000 0.00000 -0.00002 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 0.04232 0.02214 0.03589 0.00754 -0.00074 77 2S 0.02007 0.01905 0.02625 0.00522 -0.00057 78 3PX 0.00077 0.00002 0.00043 0.00008 0.00000 79 3PY 0.00094 0.00026 0.00000 0.00010 -0.00008 80 3PZ 0.00018 0.00004 0.00009 0.00045 -0.00003 81 11 H 1S 0.04231 0.00432 0.05370 0.00755 -0.00108 82 2S 0.02006 0.00450 0.04081 0.00522 -0.00164 83 3PX 0.00020 0.00041 0.00021 0.00002 0.00000 84 3PY 0.00151 0.00010 0.00000 0.00016 -0.00005 85 3PZ 0.00018 0.00001 0.00012 0.00045 -0.00002 86 12 H 1S 0.04045 0.00109 0.00004 0.06297 -0.00085 87 2S 0.01478 0.00037 0.00001 0.05122 -0.00197 88 3PX 0.00001 0.00056 0.00000 -0.00001 0.00001 89 3PY 0.00000 0.00000 0.00071 0.00000 0.00000 90 3PZ 0.00182 0.00002 0.00000 0.00017 -0.00004 91 13 S 1S -0.00004 -0.00003 0.00000 0.00001 0.00000 92 2S 0.00155 0.00060 0.00002 -0.00015 -0.00003 93 2PX -0.00126 -0.00192 -0.00012 -0.00063 -0.00005 94 2PY -0.00005 -0.00012 -0.00005 -0.00002 0.00000 95 2PZ -0.00029 -0.00072 -0.00003 0.00004 -0.00004 96 3S -0.01492 0.00157 0.00006 0.00198 0.00116 97 3PX 0.03209 0.03613 0.00272 0.01435 0.00240 98 3PY 0.00122 0.00272 0.00082 0.00054 0.00029 99 3PZ 0.00835 0.01647 0.00063 -0.00246 0.00221 100 4S -0.03654 -0.00132 -0.00005 -0.00671 0.00034 101 4PX -0.00409 0.00302 0.00083 0.00517 0.00097 102 4PY -0.00015 0.00083 0.00548 0.00020 0.00007 103 4PZ 0.00275 0.00897 0.00034 -0.00232 0.00142 104 5XX 0.00595 0.00260 0.00064 0.00322 0.00017 105 5YY -0.00199 -0.00262 -0.00020 -0.00051 -0.00003 106 5ZZ -0.00075 0.00068 0.00003 -0.00072 0.00000 107 5XY 0.00028 0.00027 0.00161 0.00012 -0.00001 108 5XZ 0.00161 0.00172 0.00013 0.00014 0.00015 109 5YZ 0.00006 0.00013 0.00016 0.00001 0.00002 71 72 73 74 75 71 4YY 0.00107 72 4ZZ -0.00011 0.00117 73 4XY 0.00000 0.00000 0.00057 74 4XZ 0.00000 0.00000 0.00000 0.00072 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00060 76 10 H 1S 0.00055 -0.00105 0.00213 0.00044 0.00099 77 2S 0.00093 -0.00145 0.00038 0.00009 0.00015 78 3PX -0.00005 -0.00003 0.00002 0.00000 0.00005 79 3PY 0.00001 -0.00004 0.00002 0.00002 0.00000 80 3PZ -0.00003 -0.00001 0.00002 -0.00002 -0.00001 81 11 H 1S 0.00237 -0.00105 0.00065 0.00004 0.00140 82 2S 0.00226 -0.00145 0.00011 0.00002 0.00023 83 3PX -0.00002 -0.00001 -0.00003 0.00001 0.00002 84 3PY 0.00003 -0.00007 0.00000 0.00000 0.00003 85 3PZ -0.00002 -0.00001 0.00001 -0.00001 -0.00002 86 12 H 1S -0.00118 0.00411 0.00000 0.00018 0.00001 87 2S -0.00215 0.00366 0.00000 0.00003 0.00000 88 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 90 3PZ -0.00005 0.00005 0.00000 0.00001 0.00000 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 93 2PX 0.00000 0.00000 -0.00001 -0.00005 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 -0.00028 0.00024 0.00010 0.00097 0.00004 97 3PX -0.00087 -0.00025 0.00034 0.00199 0.00011 98 3PY -0.00001 -0.00001 0.00039 0.00011 0.00004 99 3PZ -0.00003 -0.00037 0.00012 -0.00002 0.00000 100 4S -0.00066 0.00119 0.00002 0.00018 0.00001 101 4PX -0.00021 -0.00021 0.00002 0.00011 0.00001 102 4PY -0.00002 -0.00001 0.00006 0.00001 0.00005 103 4PZ -0.00004 -0.00066 0.00003 0.00005 0.00000 104 5XX -0.00003 -0.00011 -0.00001 0.00019 0.00002 105 5YY 0.00002 0.00000 0.00000 -0.00003 0.00000 106 5ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 107 5XY 0.00000 -0.00001 -0.00009 0.00004 0.00003 108 5XZ -0.00007 0.00001 0.00004 0.00007 0.00000 109 5YZ 0.00000 0.00000 0.00002 0.00000 0.00000 76 77 78 79 80 76 10 H 1S 0.20876 77 2S 0.08369 0.08510 78 3PX 0.00000 0.00000 0.00031 79 3PY 0.00000 0.00000 0.00000 0.00031 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 81 11 H 1S -0.00031 -0.00366 0.00000 0.00010 0.00000 82 2S -0.00366 -0.00773 -0.00003 0.00022 0.00000 83 3PX 0.00001 0.00005 0.00000 0.00000 0.00000 84 3PY 0.00008 0.00014 0.00000 0.00001 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00036 -0.00421 0.00000 0.00000 0.00007 87 2S -0.00449 -0.00989 -0.00004 -0.00003 0.00023 88 3PX 0.00003 0.00009 0.00000 0.00000 0.00000 89 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 90 3PZ 0.00003 -0.00001 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 0.00001 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00365 0.00001 0.00000 0.00000 97 3PX -0.00104 -0.00889 0.00013 -0.00001 0.00002 98 3PY 0.00000 -0.00044 0.00000 0.00000 0.00000 99 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 100 4S -0.00360 -0.00802 -0.00006 -0.00002 0.00000 101 4PX -0.00211 -0.00403 0.00007 -0.00002 0.00003 102 4PY 0.00054 0.00048 0.00001 0.00000 0.00000 103 4PZ -0.00033 -0.00028 0.00001 0.00000 -0.00002 104 5XX 0.00011 0.00040 0.00001 0.00000 0.00000 105 5YY 0.00000 0.00007 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00005 0.00027 0.00000 0.00000 0.00000 108 5XZ -0.00002 -0.00018 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 11 H 1S 0.20877 82 2S 0.08370 0.08510 83 3PX 0.00000 0.00000 0.00019 84 3PY 0.00000 0.00000 0.00000 0.00043 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 86 12 H 1S -0.00036 -0.00421 0.00000 0.00001 0.00007 87 2S -0.00449 -0.00988 -0.00001 -0.00006 0.00023 88 3PX 0.00001 0.00003 0.00000 0.00000 0.00000 89 3PY 0.00004 0.00014 0.00000 0.00000 0.00000 90 3PZ 0.00003 -0.00001 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 0.00016 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00008 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 -0.00082 -0.00632 0.00009 0.00000 0.00001 98 3PY -0.00023 -0.00301 0.00003 0.00000 0.00000 99 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 100 4S -0.00361 -0.00802 -0.00001 -0.00007 0.00000 101 4PX -0.00253 -0.00395 0.00005 -0.00004 0.00002 102 4PY 0.00095 0.00039 0.00005 0.00000 0.00000 103 4PZ -0.00033 -0.00028 0.00002 -0.00001 -0.00002 104 5XX 0.00000 -0.00043 0.00000 0.00000 0.00000 105 5YY 0.00003 0.00066 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00012 0.00051 0.00000 0.00000 0.00000 108 5XZ -0.00002 -0.00014 0.00000 0.00000 0.00000 109 5YZ 0.00000 -0.00004 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.21045 87 2S 0.08949 0.10204 88 3PX 0.00000 0.00000 0.00013 89 3PY 0.00000 0.00000 0.00000 0.00011 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 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 0.00010 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 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 -0.00050 -0.00386 0.00004 0.00000 0.00001 98 3PY -0.00002 -0.00015 0.00000 0.00000 0.00000 99 3PZ -0.00092 -0.01242 0.00006 0.00000 0.00001 100 4S 0.00204 0.01148 0.00001 0.00000 -0.00002 101 4PX -0.00334 -0.00534 0.00002 0.00000 -0.00007 102 4PY -0.00013 -0.00020 0.00000 0.00001 0.00000 103 4PZ -0.00400 -0.01685 0.00014 0.00001 0.00000 104 5XX -0.00003 -0.00065 0.00000 0.00000 0.00000 105 5YY 0.00000 -0.00011 0.00000 0.00000 0.00000 106 5ZZ 0.00005 0.00056 0.00000 0.00000 0.00000 107 5XY 0.00000 -0.00001 0.00000 0.00000 0.00000 108 5XZ 0.00007 0.00021 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00001 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 2.05838 94 2PY 0.00000 0.00000 0.00000 2.05840 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 -0.05777 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 -0.08921 100 4S 0.00237 -0.06946 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 0.65300 98 3PY 0.00000 0.00000 0.65312 99 3PZ 0.00000 0.00000 0.00000 0.92398 100 4S 0.37350 0.00000 0.00000 0.00000 0.24133 101 4PX 0.00000 0.07784 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.07791 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.24143 0.00000 104 5XX -0.00098 0.00000 0.00000 0.00000 -0.00372 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 0.03094 103 4PZ 0.00000 0.00000 0.16203 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 0.69064 3 2PX 0.69360 4 2PY 0.67233 5 2PZ 0.72611 6 3S 0.71237 7 3PX 0.33471 8 3PY 0.31453 9 3PZ 0.35861 10 4XX -0.00763 11 4YY -0.00730 12 4ZZ -0.00668 13 4XY 0.00598 14 4XZ 0.00428 15 4YZ 0.00448 16 2 H 1S 0.51498 17 2S 0.25542 18 3PX 0.00252 19 3PY 0.00733 20 3PZ 0.00261 21 3 H 1S 0.51495 22 2S 0.25538 23 3PX 0.00763 24 3PY 0.00222 25 3PZ 0.00261 26 4 H 1S 0.51818 27 2S 0.26809 28 3PX 0.00206 29 3PY 0.00204 30 3PZ 0.00821 31 5 C 1S 1.99203 32 2S 0.69064 33 2PX 0.74419 34 2PY 0.62169 35 2PZ 0.72608 36 3S 0.71239 37 3PX 0.38252 38 3PY 0.26667 39 3PZ 0.35869 40 4XX -0.00813 41 4YY -0.00620 42 4ZZ -0.00668 43 4XY 0.00537 44 4XZ 0.00379 45 4YZ 0.00497 46 6 H 1S 0.51496 47 2S 0.25545 48 3PX 0.00739 49 3PY 0.00246 50 3PZ 0.00261 51 7 H 1S 0.51499 52 2S 0.25541 53 3PX 0.00421 54 3PY 0.00564 55 3PZ 0.00261 56 8 H 1S 0.51813 57 2S 0.26815 58 3PX 0.00210 59 3PY 0.00199 60 3PZ 0.00821 61 9 C 1S 1.99203 62 2S 0.69063 63 2PX 0.61099 64 2PY 0.75495 65 2PZ 0.72615 66 3S 0.71237 67 3PX 0.25653 68 3PY 0.39284 69 3PZ 0.35855 70 4XX -0.00590 71 4YY -0.00819 72 4ZZ -0.00669 73 4XY 0.00514 74 4XZ 0.00507 75 4YZ 0.00368 76 10 H 1S 0.51493 77 2S 0.25539 78 3PX 0.00486 79 3PY 0.00499 80 3PZ 0.00261 81 11 H 1S 0.51495 82 2S 0.25539 83 3PX 0.00293 84 3PY 0.00693 85 3PZ 0.00261 86 12 H 1S 0.51824 87 2S 0.26801 88 3PX 0.00199 89 3PY 0.00211 90 3PZ 0.00821 91 13 S 1S 1.99862 92 2S 1.98931 93 2PX 1.98803 94 2PY 1.98803 95 2PZ 1.99106 96 3S 1.43319 97 3PX 0.90905 98 3PY 0.90911 99 3PZ 1.18087 100 4S 0.35907 101 4PX 0.11339 102 4PY 0.11349 103 4PZ 0.38389 104 5XX 0.01478 105 5YY 0.01476 106 5ZZ -0.01923 107 5XY 0.02888 108 5XZ 0.02341 109 5YZ 0.02339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162827 0.381893 0.381905 0.376172 -0.030114 -0.000573 2 H 0.381893 0.462133 -0.014788 -0.018441 0.002101 0.000001 3 H 0.381905 -0.014788 0.462020 -0.018456 -0.000573 0.001496 4 H 0.376172 -0.018441 -0.018456 0.492216 -0.004100 -0.000283 5 C -0.030114 0.002101 -0.000573 -0.004100 5.162821 0.381883 6 H -0.000573 0.000001 0.001496 -0.000283 0.381883 0.462138 7 H 0.002100 -0.000053 0.000001 0.000005 0.381908 -0.014788 8 H -0.004095 0.000005 -0.000282 0.004020 0.376170 -0.018463 9 C -0.030056 -0.000571 0.002095 -0.004090 -0.030081 0.002097 10 H 0.002095 0.000001 -0.000052 0.000005 -0.000572 0.000001 11 H -0.000571 0.001493 0.000001 -0.000282 0.002097 -0.000052 12 H -0.004093 -0.000283 0.000005 0.004014 -0.004095 0.000005 13 S 0.250566 -0.030622 -0.030577 -0.032211 0.250573 -0.030596 7 8 9 10 11 12 1 C 0.002100 -0.004095 -0.030056 0.002095 -0.000571 -0.004093 2 H -0.000053 0.000005 -0.000571 0.000001 0.001493 -0.000283 3 H 0.000001 -0.000282 0.002095 -0.000052 0.000001 0.000005 4 H 0.000005 0.004020 -0.004090 0.000005 -0.000282 0.004014 5 C 0.381908 0.376170 -0.030081 -0.000572 0.002097 -0.004095 6 H -0.014788 -0.018463 0.002097 0.000001 -0.000052 0.000005 7 H 0.462111 -0.018446 -0.000569 0.001492 0.000000 -0.000283 8 H -0.018446 0.492221 -0.004096 -0.000282 0.000005 0.004017 9 C -0.000569 -0.004096 5.162854 0.381888 0.381896 0.376165 10 H 0.001492 -0.000282 0.381888 0.462023 -0.014790 -0.018461 11 H 0.000000 0.000005 0.381896 -0.014790 0.462037 -0.018453 12 H -0.000283 0.004017 0.376165 -0.018461 -0.018453 0.492230 13 S -0.030617 -0.032194 0.250602 -0.030560 -0.030573 -0.032209 13 1 C 0.250566 2 H -0.030622 3 H -0.030577 4 H -0.032211 5 C 0.250573 6 H -0.030596 7 H -0.030617 8 H -0.032194 9 C 0.250602 10 H -0.030560 11 H -0.030573 12 H -0.032209 13 S 14.971516 Mulliken charges: 1 1 C -0.488057 2 H 0.217131 3 H 0.217205 4 H 0.201433 5 C -0.488018 6 H 0.217135 7 H 0.217136 8 H 0.201422 9 C -0.488135 10 H 0.217213 11 H 0.217193 12 H 0.201440 13 S 0.556902 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147711 5 C 0.147675 9 C 0.147712 13 S 0.556902 Electronic spatial extent (au): = 414.0223 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0003 Z= 0.9654 Tot= 0.9654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8822 YY= -22.8936 ZZ= -30.6376 XY= 0.0001 XZ= -0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5890 YY= 2.5775 ZZ= -5.1665 XY= 0.0001 XZ= -0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5275 YYY= 1.6398 ZZZ= 5.4654 XYY= 2.5162 XXY= -1.6462 XXZ= -0.7825 XZZ= 0.0026 YZZ= 0.0032 YYZ= -0.7853 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2880 YYYY= -194.2191 ZZZZ= -76.3661 XXXY= -0.0039 XXXZ= -2.1723 YYYX= 0.0060 YYYZ= 1.4047 ZZZX= 0.0032 ZZZY= 0.0043 XXYY= -64.7529 XXZZ= -50.5318 YYZZ= -50.5062 XXYZ= -1.4080 YYXZ= 2.1663 ZZXY= -0.0014 N-N= 1.859289584491D+02 E-N=-1.583482484780D+03 KE= 5.151293368394D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167056 120.978256 2 O -10.418269 15.883044 3 O -10.418267 15.883040 4 O -10.418260 15.882771 5 O -8.225583 18.498359 6 O -6.188188 17.505052 7 O -6.188186 17.505057 8 O -6.182074 17.520714 9 O -1.069011 1.909448 10 O -0.920948 1.421135 11 O -0.920888 1.421138 12 O -0.812065 1.817054 13 O -0.668487 1.045132 14 O -0.662151 1.229511 15 O -0.662133 1.229533 16 O -0.622240 1.050873 17 O -0.622180 1.050787 18 O -0.602712 1.076930 19 O -0.580667 1.397801 20 O -0.580547 1.398312 21 O -0.515082 1.860721 22 V -0.176317 1.786330 23 V -0.176167 1.786204 24 V -0.134335 2.060467 25 V -0.099344 1.257439 26 V -0.058075 0.834204 27 V -0.058051 0.834213 28 V -0.057488 0.915480 29 V -0.027784 1.093740 30 V -0.027743 1.094021 31 V -0.004956 1.016482 32 V -0.004933 1.016662 33 V 0.013585 1.038188 34 V 0.160899 2.140380 35 V 0.176149 2.096317 36 V 0.176226 2.096346 37 V 0.233655 1.721747 38 V 0.233675 1.721843 39 V 0.252641 1.741761 40 V 0.372644 2.079422 41 V 0.396440 1.912926 42 V 0.396479 1.913098 43 V 0.455408 1.831612 44 V 0.487885 1.886721 45 V 0.487911 1.886903 46 V 0.563950 2.278811 47 V 0.585841 1.814185 48 V 0.593081 2.123152 49 V 0.593157 2.123241 50 V 0.650381 2.429921 51 V 0.650428 2.429876 52 V 0.655217 2.418097 53 V 0.669426 2.430596 54 V 0.710645 2.500529 55 V 0.710664 2.499370 56 V 0.717274 2.479001 57 V 0.717305 2.478660 58 V 0.718439 2.508206 59 V 0.803854 2.775976 60 V 0.803894 2.776097 61 V 1.092827 2.267043 62 V 1.107787 2.318891 63 V 1.108034 2.319308 64 V 1.216166 2.475653 65 V 1.240878 2.512610 66 V 1.240927 2.512648 67 V 1.317302 2.585665 68 V 1.317351 2.585770 69 V 1.399087 2.682261 70 V 1.749337 3.570730 71 V 1.818903 2.881801 72 V 1.818950 2.881541 73 V 1.825547 3.151827 74 V 1.825753 2.834770 75 V 1.843823 3.127130 76 V 1.843915 3.127144 77 V 1.873007 3.216557 78 V 1.873171 3.217111 79 V 1.897337 3.267730 80 V 1.913045 3.547811 81 V 1.913125 3.547949 82 V 2.149971 3.284759 83 V 2.150032 3.284861 84 V 2.152272 3.250923 85 V 2.153383 3.310186 86 V 2.163927 3.353634 87 V 2.163966 3.353653 88 V 2.384532 3.474052 89 V 2.422103 3.506573 90 V 2.422332 3.506855 91 V 2.595298 3.785874 92 V 2.595326 3.785853 93 V 2.621346 3.804456 94 V 2.633071 3.774199 95 V 2.638825 3.793476 96 V 2.638929 3.793615 97 V 2.937372 5.040943 98 V 2.990131 4.939098 99 V 2.990223 4.939298 100 V 3.186988 5.072043 101 V 3.202444 5.067536 102 V 3.202553 5.067783 103 V 3.218474 5.054250 104 V 3.226053 5.083192 105 V 3.226226 5.083584 106 V 3.702341 12.397330 107 V 4.206352 10.207063 108 V 4.239901 9.991933 109 V 4.239908 9.991948 Total kinetic energy from orbitals= 5.151293368394D+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: [S(CH3)3]+ MOs Storage needed: 36272 in NPA, 48039 in NBO (1703935025 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) 1.21217 -0.55113 3 C 1 S Ryd( 3S) 0.00152 0.95236 4 C 1 S Ryd( 4S) 0.00002 4.06517 5 C 1 px Val( 2p) 1.20442 -0.33736 6 C 1 px Ryd( 3p) 0.00134 0.45443 7 C 1 py Val( 2p) 1.16794 -0.34105 8 C 1 py Ryd( 3p) 0.00152 0.45022 9 C 1 pz Val( 2p) 1.25262 -0.32720 10 C 1 pz Ryd( 3p) 0.00068 0.42905 11 C 1 dxy Ryd( 3d) 0.00105 1.91539 12 C 1 dxz Ryd( 3d) 0.00075 1.88450 13 C 1 dyz Ryd( 3d) 0.00080 1.86870 14 C 1 dx2y2 Ryd( 3d) 0.00043 2.07285 15 C 1 dz2 Ryd( 3d) 0.00077 2.25673 16 H 2 S Val( 1S) 0.70165 -0.09033 17 H 2 S Ryd( 2S) 0.00058 0.44965 18 H 2 px Ryd( 2p) 0.00007 2.16330 19 H 2 py Ryd( 2p) 0.00035 2.66794 20 H 2 pz Ryd( 2p) 0.00008 2.16752 21 H 3 S Val( 1S) 0.70159 -0.09034 22 H 3 S Ryd( 2S) 0.00058 0.44965 23 H 3 px Ryd( 2p) 0.00036 2.71380 24 H 3 py Ryd( 2p) 0.00006 2.11690 25 H 3 pz Ryd( 2p) 0.00008 2.16804 26 H 4 S Val( 1S) 0.71949 -0.10093 27 H 4 S Ryd( 2S) 0.00141 0.45774 28 H 4 px Ryd( 2p) 0.00005 2.09607 29 H 4 py Ryd( 2p) 0.00006 2.09034 30 H 4 pz Ryd( 2p) 0.00038 2.80440 31 C 5 S Cor( 1S) 1.99943 -10.30669 32 C 5 S Val( 2S) 1.21221 -0.55114 33 C 5 S Ryd( 3S) 0.00152 0.95243 34 C 5 S Ryd( 4S) 0.00002 4.06515 35 C 5 px Val( 2p) 1.29088 -0.32857 36 C 5 px Ryd( 3p) 0.00091 0.46487 37 C 5 py Val( 2p) 1.08136 -0.34980 38 C 5 py Ryd( 3p) 0.00194 0.43987 39 C 5 pz Val( 2p) 1.25268 -0.32720 40 C 5 pz Ryd( 3p) 0.00068 0.42911 41 C 5 dxy Ryd( 3d) 0.00066 2.01372 42 C 5 dxz Ryd( 3d) 0.00061 1.91994 43 C 5 dyz Ryd( 3d) 0.00094 1.83321 44 C 5 dx2y2 Ryd( 3d) 0.00082 1.97441 45 C 5 dz2 Ryd( 3d) 0.00077 2.25666 46 H 6 S Val( 1S) 0.70163 -0.09036 47 H 6 S Ryd( 2S) 0.00058 0.44969 48 H 6 px Ryd( 2p) 0.00032 2.71882 49 H 6 py Ryd( 2p) 0.00009 2.11220 50 H 6 pz Ryd( 2p) 0.00008 2.16763 51 H 7 S Val( 1S) 0.70165 -0.09028 52 H 7 S Ryd( 2S) 0.00058 0.44963 53 H 7 px Ryd( 2p) 0.00015 2.37637 54 H 7 py Ryd( 2p) 0.00027 2.45445 55 H 7 pz Ryd( 2p) 0.00008 2.16810 56 H 8 S Val( 1S) 0.71947 -0.10101 57 H 8 S Ryd( 2S) 0.00141 0.45781 58 H 8 px Ryd( 2p) 0.00004 2.10976 59 H 8 py Ryd( 2p) 0.00007 2.07650 60 H 8 pz Ryd( 2p) 0.00038 2.80422 61 C 9 S Cor( 1S) 1.99943 -10.30668 62 C 9 S Val( 2S) 1.21215 -0.55110 63 C 9 S Ryd( 3S) 0.00151 0.95234 64 C 9 S Ryd( 4S) 0.00002 4.06515 65 C 9 px Val( 2p) 1.06313 -0.35168 66 C 9 px Ryd( 3p) 0.00203 0.43758 67 C 9 py Val( 2p) 1.30934 -0.32675 68 C 9 py Ryd( 3p) 0.00082 0.46700 69 C 9 pz Val( 2p) 1.25256 -0.32717 70 C 9 pz Ryd( 3p) 0.00068 0.42897 71 C 9 dxy Ryd( 3d) 0.00051 2.05336 72 C 9 dxz Ryd( 3d) 0.00097 1.82557 73 C 9 dyz Ryd( 3d) 0.00057 1.92723 74 C 9 dx2y2 Ryd( 3d) 0.00097 1.93517 75 C 9 dz2 Ryd( 3d) 0.00077 2.25699 76 H 10 S Val( 1S) 0.70157 -0.09035 77 H 10 S Ryd( 2S) 0.00058 0.44963 78 H 10 px Ryd( 2p) 0.00023 2.36477 79 H 10 py Ryd( 2p) 0.00019 2.46635 80 H 10 pz Ryd( 2p) 0.00008 2.16753 81 H 11 S Val( 1S) 0.70160 -0.09032 82 H 11 S Ryd( 2S) 0.00058 0.44963 83 H 11 px Ryd( 2p) 0.00012 2.15598 84 H 11 py Ryd( 2p) 0.00029 2.67513 85 H 11 pz Ryd( 2p) 0.00008 2.16764 86 H 12 S Val( 1S) 0.71952 -0.10081 87 H 12 S Ryd( 2S) 0.00141 0.45765 88 H 12 px Ryd( 2p) 0.00007 2.07383 89 H 12 py Ryd( 2p) 0.00003 2.11278 90 H 12 pz Ryd( 2p) 0.00038 2.80472 91 S 13 S Cor( 1S) 2.00000 -88.28732 92 S 13 S Cor( 2S) 1.99923 -8.86847 93 S 13 S Val( 3S) 1.54961 -0.91680 94 S 13 S Ryd( 4S) 0.00229 0.67041 95 S 13 S Ryd( 5S) 0.00001 3.65481 96 S 13 px Cor( 2p) 1.99989 -6.18069 97 S 13 px Val( 3p) 0.96891 -0.39975 98 S 13 px Ryd( 4p) 0.00201 0.19082 99 S 13 py Cor( 2p) 1.99989 -6.18069 100 S 13 py Val( 3p) 0.96901 -0.39980 101 S 13 py Ryd( 4p) 0.00200 0.19084 102 S 13 pz Cor( 2p) 1.99993 -6.17626 103 S 13 pz Val( 3p) 1.55217 -0.45673 104 S 13 pz Ryd( 4p) 0.00718 0.19714 105 S 13 dxy Ryd( 3d) 0.00721 0.76527 106 S 13 dxz Ryd( 3d) 0.00688 0.74522 107 S 13 dyz Ryd( 3d) 0.00687 0.74506 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76520 109 S 13 dz2 Ryd( 3d) 0.00309 0.69988 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84544 1.99943 4.83715 0.00886 6.84544 H 2 0.29728 0.00000 0.70165 0.00108 0.70272 H 3 0.29734 0.00000 0.70159 0.00107 0.70266 H 4 0.27862 0.00000 0.71949 0.00189 0.72138 C 5 -0.84542 1.99943 4.83713 0.00886 6.84542 H 6 0.29729 0.00000 0.70163 0.00107 0.70271 H 7 0.29727 0.00000 0.70165 0.00107 0.70273 H 8 0.27864 0.00000 0.71947 0.00189 0.72136 C 9 -0.84546 1.99943 4.83718 0.00886 6.84546 H 10 0.29736 0.00000 0.70157 0.00107 0.70264 H 11 0.29733 0.00000 0.70160 0.00107 0.70267 H 12 0.27859 0.00000 0.71952 0.00189 0.72141 S 13 0.91662 9.99896 5.03969 0.04474 15.08338 ======================================================================= * Total * 1.00000 15.99724 25.91931 0.08345 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91931 ( 99.6897% of 26) Natural Minimal Basis 41.91655 ( 99.8013% of 42) Natural Rydberg Basis 0.08345 ( 0.1987% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.62) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.72) C 5 [core]2S( 1.21)2p( 3.62) 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( 0.70) H 12 1S( 0.72) 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 41.83523 0.16477 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83800 ( 99.377% of 26) ================== ============================ Total Lewis 41.83523 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12488 ( 0.297% of 42) Rydberg non-Lewis 0.03989 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16477 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98721) BD ( 1) C 1 - H 2 ( 64.82%) 0.8051* C 1 s( 26.50%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.2709 -0.0129 0.7659 0.0068 0.2727 -0.0079 -0.0127 -0.0080 -0.0127 0.0082 0.0059 ( 35.18%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0036 -0.0220 -0.0058 2. (1.98720) BD ( 1) C 1 - H 3 ( 64.83%) 0.8051* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.7955 0.0050 0.1623 -0.0137 -0.2738 0.0079 0.0100 -0.0137 -0.0062 0.0113 -0.0058 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0222 -0.0006 0.0058 3. (1.99412) BD ( 1) C 1 - H 4 ( 64.23%) 0.8014* C 1 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0609 0.0133 0.0710 -0.0153 0.8473 0.0075 -0.0023 -0.0058 0.0067 -0.0003 0.0193 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0012 0.0014 -0.0226 4. (1.98631) BD ( 1) C 1 - S 13 ( 48.67%) 0.6976* C 1 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4436 0.0140 -0.0033 -0.5374 0.0042 0.6170 -0.0048 -0.3632 -0.0098 -0.0263 0.0158 -0.0181 -0.0036 -0.0096 ( 51.33%) 0.7165* S 13 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 0.5330 -0.0235 0.0000 -0.6123 0.0270 0.0000 0.4039 0.0259 -0.0490 0.0407 -0.0468 -0.0068 -0.0051 5. (1.98721) BD ( 1) C 5 - H 6 ( 64.82%) 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 0.7986 -0.0005 0.1479 0.0146 -0.2730 0.0079 0.0007 -0.0150 0.0006 0.0151 -0.0059 ( 35.18%) 0.5931* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0208 -0.0078 0.0058 6. (1.98722) BD ( 1) C 5 - H 7 ( 64.82%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0057 -0.0006 0.5382 -0.0093 -0.6080 -0.0112 0.2737 -0.0079 0.0148 -0.0122 0.0088 -0.0030 0.0058 ( 35.18%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0116 0.0190 -0.0058 7. (1.99412) BD ( 1) C 5 - H 8 ( 64.23%) 0.8014* C 5 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5220 -0.0018 0.0010 -0.0308 0.0066 -0.0881 0.0191 0.8473 0.0075 0.0014 -0.0029 -0.0084 -0.0018 0.0193 ( 35.77%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0006 -0.0018 -0.0226 8. (1.98631) BD ( 1) C 5 - S 13 ( 48.67%) 0.6976* C 5 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4436 -0.0140 0.0033 0.2661 -0.0021 0.7739 -0.0060 0.3630 0.0098 -0.0163 -0.0078 -0.0227 0.0209 0.0096 ( 51.33%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4116 0.0075 -0.0012 0.0000 -0.2639 0.0116 0.0000 -0.7679 0.0338 0.0000 -0.4037 -0.0259 -0.0304 -0.0202 -0.0586 0.0390 0.0051 9. (1.98720) BD ( 1) C 9 - H 10 ( 64.83%) 0.8052* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 -0.5277 -0.0123 0.6174 -0.0077 -0.2731 0.0079 -0.0134 0.0070 -0.0133 -0.0069 -0.0059 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0172 -0.0141 0.0058 10. (1.98721) BD ( 1) C 9 - H 11 ( 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 0.2575 0.0143 0.7703 -0.0025 0.2732 -0.0079 -0.0048 -0.0015 -0.0149 0.0143 0.0059 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0106 -0.0195 -0.0058 11. (1.99412) BD ( 1) C 9 - H 12 ( 64.22%) 0.8014* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0920 -0.0198 0.0178 -0.0039 0.8473 0.0076 0.0009 0.0087 0.0017 0.0022 0.0193 ( 35.78%) 0.5981* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0018 0.0004 -0.0226 12. (1.98631) BD ( 1) C 9 - S 13 ( 48.67%) 0.6976* C 9 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.8031 -0.0063 0.1564 -0.0012 -0.3634 -0.0098 0.0100 -0.0236 -0.0046 0.0246 -0.0096 ( 51.33%) 0.7165* S 13 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.7968 0.0351 0.0000 -0.1553 0.0068 0.0000 0.4040 0.0259 0.0186 -0.0609 -0.0119 0.0458 -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 0.0001 0.0000 -0.0002 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 0.0001 0.0000 0.0002 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 -0.0002 0.0000 0.0000 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. (1.97343) LP ( 1) S 13 s( 49.13%)p 1.04( 50.86%)d 0.00( 0.01%) 0.0000 -0.0002 0.7009 0.0057 -0.0013 0.0000 -0.0001 0.0000 0.0000 -0.0001 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( 47.70%)p 0.90( 42.79%)d 0.20( 9.51%) 0.0000 -0.0165 0.6897 0.0329 0.0112 0.4200 -0.0129 -0.4826 -0.0019 -0.1355 -0.0428 0.1665 -0.1908 -0.0056 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 0.0001 0.0000 -0.0084 -0.6775 -0.0073 -0.5897 0.0000 0.0011 -0.0595 0.0582 0.0509 0.4284 -0.0002 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.42( 80.62%)d 2.47( 13.78%) 0.0000 0.0143 0.2068 0.1137 0.0109 -0.1788 -0.0125 0.2041 0.0116 -0.8557 -0.1475 -0.1199 0.1376 -0.0203 -0.2870 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.18( 25.31%)d82.19( 73.80%) 0.0000 -0.0133 -0.0277 0.0896 -0.0128 0.3097 0.0147 -0.3556 -0.0026 0.1740 -0.0035 -0.4548 0.5213 -0.0011 -0.5093 26. (0.00005) RY*( 5) C 1 s( 16.50%)p 1.75( 28.84%)d 3.31( 54.66%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 17.90%)d 4.59( 82.10%) 28. (0.00000) RY*( 7) C 1 s( 3.01%)p 1.12( 3.37%)d31.10( 93.62%) 29. (0.00000) RY*( 8) C 1 s( 97.73%)p 0.01( 1.13%)d 0.01( 1.13%) 30. (0.00001) RY*( 9) C 1 s( 21.13%)p 0.74( 15.54%)d 3.00( 63.33%) 31. (0.00000) RY*(10) C 1 s( 7.50%)p 0.54( 4.03%)d11.80( 88.48%) 32. (0.00061) RY*( 1) H 2 s( 95.87%)p 0.04( 4.13%) -0.0015 0.9791 -0.1243 0.0760 -0.1417 33. (0.00005) RY*( 2) H 2 s( 1.66%)p59.36( 98.34%) 34. (0.00004) RY*( 3) H 2 s( 2.39%)p40.76( 97.61%) 35. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 36. (0.00060) RY*( 1) H 3 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0582 0.1331 -0.1417 37. (0.00005) RY*( 2) H 3 s( 3.22%)p30.10( 96.78%) 38. (0.00004) RY*( 3) H 3 s( 0.82%)p99.99( 99.18%) 39. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 40. (0.00145) RY*( 1) H 4 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 -0.0929 0.1067 0.0014 41. (0.00004) RY*( 2) H 4 s( 0.87%)p99.99( 99.13%) 42. (0.00004) RY*( 3) H 4 s( 1.08%)p91.91( 98.92%) 43. (0.00000) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 44. (0.00237) RY*( 1) C 5 s( 47.72%)p 0.90( 42.77%)d 0.20( 9.51%) 0.0000 -0.0165 0.6898 0.0329 0.0055 0.2079 0.0161 0.6049 -0.0019 -0.1352 0.0268 0.0824 0.2395 -0.0339 0.1704 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0000 0.0000 0.0105 0.8495 -0.0036 -0.2919 0.0000 -0.0004 -0.3410 -0.0731 0.0252 -0.2660 0.0002 46. (0.00042) RY*( 3) C 5 s( 5.60%)p14.38( 80.61%)d 2.46( 13.79%) 0.0000 0.0143 0.2071 0.1137 0.0054 -0.0885 0.0157 -0.2565 0.0116 -0.8556 0.0915 -0.0594 -0.1728 -0.1174 -0.2870 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.14( 25.32%)d81.98( 73.78%) 0.0000 -0.0133 -0.0280 0.0896 -0.0064 0.1533 -0.0185 0.4463 -0.0026 0.1738 0.0016 -0.2251 -0.6545 -0.0027 -0.5087 48. (0.00005) RY*( 5) C 5 s( 16.46%)p 1.75( 28.82%)d 3.32( 54.71%) 49. (0.00002) RY*( 6) C 5 s( 0.53%)p34.00( 17.97%)d99.99( 81.50%) 50. (0.00000) RY*( 7) C 5 s( 0.01%)p 1.00( 1.46%)d67.38( 98.53%) 51. (0.00001) RY*( 8) C 5 s( 24.91%)p 0.73( 18.22%)d 2.28( 56.88%) 52. (0.00000) RY*( 9) C 5 s( 6.14%)p 0.54( 3.29%)d14.74( 90.57%) 53. (0.00000) RY*(10) C 5 s( 97.78%)p 0.01( 1.05%)d 0.01( 1.16%) 54. (0.00061) RY*( 1) H 6 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0038 -0.1454 -0.1415 55. (0.00005) RY*( 2) H 6 s( 3.22%)p30.04( 96.78%) 56. (0.00004) RY*( 3) H 6 s( 0.82%)p99.99( 99.18%) 57. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 58. (0.00061) RY*( 1) H 7 s( 95.87%)p 0.04( 4.13%) -0.0015 0.9791 -0.0865 -0.1171 -0.1417 59. (0.00005) RY*( 2) H 7 s( 3.22%)p30.05( 96.78%) 60. (0.00004) RY*( 3) H 7 s( 0.83%)p99.99( 99.17%) 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 -0.0460 -0.1336 0.0015 63. (0.00005) RY*( 2) H 8 s( 1.94%)p50.47( 98.06%) 64. (0.00003) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 66. (0.00237) RY*( 1) C 9 s( 47.68%)p 0.90( 42.82%)d 0.20( 9.50%) 0.0000 -0.0165 0.6895 0.0329 -0.0167 -0.6281 -0.0033 -0.1224 -0.0019 -0.1357 0.0160 -0.2485 -0.0483 0.0401 0.1705 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 -0.0001 0.0000 -0.0021 -0.1719 0.0109 0.8817 0.0000 -0.0006 0.4008 0.0148 -0.0760 -0.1623 0.0000 68. (0.00042) RY*( 3) C 9 s( 5.58%)p14.47( 80.66%)d 2.47( 13.77%) 0.0000 0.0143 0.2065 0.1137 -0.0163 0.2663 -0.0032 0.0514 0.0117 -0.8559 0.0558 0.1792 0.0349 0.1379 -0.2867 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.18( 25.26%)d82.39( 73.84%) 0.0000 -0.0133 -0.0270 0.0898 0.0191 -0.4622 0.0037 -0.0902 -0.0026 0.1745 0.0020 0.6790 0.1321 0.0036 -0.5098 70. (0.00005) RY*( 5) C 9 s( 16.56%)p 1.74( 28.86%)d 3.30( 54.58%) 71. (0.00002) RY*( 6) C 9 s( 0.00%)p 1.00( 17.89%)d 4.59( 82.11%) 72. (0.00000) RY*( 7) C 9 s( 97.97%)p 0.01( 0.88%)d 0.01( 1.15%) 73. (0.00000) RY*( 8) C 9 s( 0.01%)p99.99( 1.42%)d99.99( 98.56%) 74. (0.00000) RY*( 9) C 9 s( 23.03%)p 0.64( 14.69%)d 2.70( 62.28%) 75. (0.00001) RY*(10) C 9 s( 8.34%)p 0.84( 7.04%)d10.15( 84.62%) 76. (0.00060) RY*( 1) H 10 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.1275 0.0692 -0.1416 77. (0.00005) RY*( 2) H 10 s( 0.78%)p99.99( 99.22%) 78. (0.00004) RY*( 3) H 10 s( 3.25%)p29.80( 96.75%) 79. (0.00001) RY*( 4) H 10 s( 0.13%)p99.99( 99.87%) 80. (0.00060) RY*( 1) H 11 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.1443 -0.0163 -0.1416 81. (0.00005) RY*( 2) H 11 s( 3.21%)p30.11( 96.79%) 82. (0.00004) RY*( 3) H 11 s( 0.82%)p99.99( 99.18%) 83. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 84. (0.00145) RY*( 1) H 12 s( 98.00%)p 0.02( 2.00%) -0.0037 0.9899 0.1388 0.0270 0.0014 85. (0.00005) RY*( 2) H 12 s( 1.95%)p50.40( 98.05%) 86. (0.00003) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 88. (0.00672) RY*( 1) S 13 s( 23.83%)p 1.43( 34.11%)d 1.76( 42.06%) 0.0000 0.0000 0.0151 0.4879 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0394 -0.5827 0.0001 0.0001 0.0001 -0.0006 0.6486 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 -0.0001 0.0000 0.0000 0.0248 0.0389 0.0000 -0.0397 -0.0620 0.0000 0.0000 0.0000 0.9744 0.1093 -0.1752 -0.0190 -0.0001 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 0.0003 0.0000 0.0000 0.0397 0.0625 0.0000 0.0248 0.0387 0.0000 0.0000 -0.0003 0.0190 0.1749 0.1095 0.9744 0.0004 91. (0.00137) RY*( 4) S 13 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0017 0.0006 0.0000 0.0847 -0.0497 0.0000 0.0000 0.0001 -0.1748 0.0197 -0.9734 0.1091 0.0002 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 0.0003 0.0000 0.0000 0.0847 -0.0490 0.0000 0.0017 -0.0008 0.0000 0.0000 0.0001 0.1089 -0.9735 -0.0197 0.1745 0.0002 93. (0.00075) RY*( 6) S 13 s( 70.40%)p 0.38( 26.92%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8378 0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0186 0.5185 0.0000 0.0003 0.0001 -0.0001 -0.1636 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 0.0006 0.0000 0.0445 0.9951 0.0000 0.0000 -0.0001 0.0536 0.0002 -0.0605 -0.0350 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 0.0444 0.9951 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 -0.0353 -0.0599 -0.0003 -0.0541 -0.0001 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( 5.82%)p 6.69( 38.94%)d 9.49( 55.24%) 98. (0.00460) BD*( 1) C 1 - H 2 ( 35.18%) 0.5931* C 1 s( 26.50%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.2709 0.0129 -0.7659 -0.0068 -0.2727 0.0079 0.0127 0.0080 0.0127 -0.0082 -0.0059 ( 64.82%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0036 0.0220 0.0058 99. (0.00460) BD*( 1) C 1 - H 3 ( 35.17%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.7955 -0.0050 -0.1623 0.0137 0.2738 -0.0079 -0.0100 0.0137 0.0062 -0.0113 0.0058 ( 64.83%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0222 0.0006 -0.0058 100. (0.01010) BD*( 1) C 1 - H 4 ( 35.77%) 0.5981* C 1 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0609 -0.0133 -0.0710 0.0153 -0.8473 -0.0075 0.0023 0.0058 -0.0067 0.0003 -0.0193 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0012 -0.0014 0.0226 101. (0.02231) BD*( 1) C 1 - S 13 ( 51.33%) 0.7165* C 1 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4436 0.0140 -0.0033 -0.5374 0.0042 0.6170 -0.0048 -0.3632 -0.0098 -0.0263 0.0158 -0.0181 -0.0036 -0.0096 ( 48.67%) -0.6976* S 13 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 0.5330 -0.0235 0.0000 -0.6123 0.0270 0.0000 0.4039 0.0259 -0.0490 0.0407 -0.0468 -0.0068 -0.0051 102. (0.00460) BD*( 1) C 5 - H 6 ( 35.18%) 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 -0.7986 0.0005 -0.1479 -0.0146 0.2730 -0.0079 -0.0007 0.0150 -0.0006 -0.0151 0.0059 ( 64.82%) -0.8051* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0208 0.0078 -0.0058 103. (0.00460) BD*( 1) C 5 - H 7 ( 35.18%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0057 0.0006 -0.5382 0.0093 0.6080 0.0112 -0.2737 0.0079 -0.0148 0.0122 -0.0088 0.0030 -0.0058 ( 64.82%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0116 -0.0190 0.0058 104. (0.01011) BD*( 1) C 5 - H 8 ( 35.77%) 0.5981* C 5 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5220 0.0018 -0.0010 0.0308 -0.0066 0.0881 -0.0191 -0.8473 -0.0075 -0.0014 0.0029 0.0084 0.0018 -0.0193 ( 64.23%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0006 0.0018 0.0226 105. (0.02232) BD*( 1) C 5 - S 13 ( 51.33%) 0.7165* C 5 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) -0.0003 -0.4436 -0.0140 0.0033 0.2661 -0.0021 0.7739 -0.0060 0.3630 0.0098 -0.0163 -0.0078 -0.0227 0.0209 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 -0.4116 0.0075 -0.0012 0.0000 -0.2639 0.0116 0.0000 -0.7679 0.0338 0.0000 -0.4037 -0.0259 -0.0304 -0.0202 -0.0586 0.0390 0.0051 106. (0.00460) 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 -0.5148 0.0056 -0.0006 0.5277 0.0123 -0.6174 0.0077 0.2731 -0.0079 0.0134 -0.0070 0.0133 0.0069 0.0059 ( 64.83%) -0.8052* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0172 0.0141 -0.0058 107. (0.00461) BD*( 1) C 9 - H 11 ( 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 -0.2575 -0.0143 -0.7703 0.0025 -0.2732 0.0079 0.0048 0.0015 0.0149 -0.0143 -0.0059 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0106 0.0195 0.0058 108. (0.01009) BD*( 1) C 9 - H 12 ( 35.78%) 0.5981* C 9 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.0920 0.0198 -0.0178 0.0039 -0.8473 -0.0076 -0.0009 -0.0087 -0.0017 -0.0022 -0.0193 ( 64.22%) -0.8014* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0018 -0.0004 0.0226 109. (0.02233) BD*( 1) C 9 - S 13 ( 51.33%) 0.7165* C 9 s( 19.70%)p 4.07( 80.16%)d 0.01( 0.14%) 0.0003 0.4437 0.0140 -0.0033 0.8031 -0.0063 0.1564 -0.0012 -0.3634 -0.0098 0.0100 -0.0236 -0.0046 0.0246 -0.0096 ( 48.67%) -0.6976* S 13 s( 16.96%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 0.0001 0.4117 -0.0076 0.0012 0.0000 -0.7968 0.0351 0.0000 -0.1553 0.0068 0.0000 0.4040 0.0259 0.0186 -0.0609 -0.0119 0.0458 -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 13 115.6 131.1 -- -- -- 61.0 311.0 3.4 8. BD ( 1) C 5 - S 13 115.6 251.0 -- -- -- 61.0 71.0 3.4 12. BD ( 1) C 9 - S 13 115.6 11.0 -- -- -- 61.0 191.0 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 2. BD ( 1) C 1 - H 3 / 90. RY*( 3) S 13 0.51 1.43 0.024 2. BD ( 1) C 1 - H 3 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /103. BD*( 1) C 5 - H 7 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 0.55 0.76 0.018 5. BD ( 1) C 5 - H 6 / 89. RY*( 2) S 13 0.58 1.43 0.026 5. BD ( 1) C 5 - H 6 /109. BD*( 1) C 9 - S 13 1.86 0.66 0.031 6. BD ( 1) C 5 - H 7 /101. BD*( 1) C 1 - 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 /107. BD*( 1) C 9 - H 11 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 9 - S 13 0.55 0.76 0.018 9. BD ( 1) C 9 - H 10 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 10. BD ( 1) C 9 - H 11 / 89. RY*( 2) S 13 0.66 1.43 0.027 10. BD ( 1) C 9 - H 11 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 12. BD ( 1) C 9 - S 13 / 99. BD*( 1) C 1 - H 3 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /101. BD*( 1) C 1 - S 13 0.55 0.76 0.018 12. BD ( 1) C 9 - S 13 /102. BD*( 1) C 5 - H 6 1.21 1.10 0.033 12. BD ( 1) C 9 - S 13 /105. BD*( 1) C 5 - S 13 0.55 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 0.63 10.82 0.074 13. CR ( 1) C 1 / 40. RY*( 1) H 4 0.61 10.79 0.073 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 0.63 10.82 0.074 15. CR ( 1) C 9 / 84. RY*( 1) H 12 0.61 10.79 0.073 15. CR ( 1) C 9 /109. BD*( 1) C 9 - S 13 0.93 10.24 0.088 21. LP ( 1) S 13 /100. BD*( 1) C 1 - H 4 2.32 1.02 0.043 21. LP ( 1) S 13 /104. BD*( 1) C 5 - H 8 2.32 1.02 0.044 21. LP ( 1) S 13 /108. BD*( 1) C 9 - H 12 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 -0.72256 105(v),90(v) 2. BD ( 1) C 1 - H 3 1.98720 -0.72258 109(v),90(v) 3. BD ( 1) C 1 - H 4 1.99412 -0.72709 4. BD ( 1) C 1 - S 13 1.98631 -0.83001 103(v),106(v),109(g),105(g) 5. BD ( 1) C 5 - H 6 1.98721 -0.72255 109(v),89(v) 6. BD ( 1) C 5 - H 7 1.98722 -0.72256 101(v) 7. BD ( 1) C 5 - H 8 1.99412 -0.72704 8. BD ( 1) C 5 - S 13 1.98631 -0.82992 107(v),98(v),109(g),101(g) 9. BD ( 1) C 9 - H 10 1.98720 -0.72257 101(v) 10. BD ( 1) C 9 - H 11 1.98721 -0.72256 105(v),89(v) 11. BD ( 1) C 9 - H 12 1.99412 -0.72713 12. BD ( 1) C 9 - S 13 1.98631 -0.83002 99(v),102(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30644 101(g),36(v),32(v),40(v) 14. CR ( 1) C 5 1.99942 -10.30645 105(g),54(v),58(v),62(v) 15. CR ( 1) C 9 1.99942 -10.30644 109(g),76(v),80(v),84(v) 16. CR ( 1) S 13 2.00000 -88.28732 17. CR ( 2) S 13 1.99923 -8.86849 18. CR ( 3) S 13 1.99989 -6.18069 19. CR ( 4) S 13 1.99989 -6.18069 20. CR ( 5) S 13 1.99993 -6.17624 21. LP ( 1) S 13 1.97343 -0.75299 104(v),100(v),108(v) 22. RY*( 1) C 1 0.00237 0.91160 23. RY*( 2) C 1 0.00088 0.76697 24. RY*( 3) C 1 0.00042 0.69101 25. RY*( 4) C 1 0.00013 1.53302 26. RY*( 5) C 1 0.00005 1.37115 27. RY*( 6) C 1 0.00002 1.56554 28. RY*( 7) C 1 0.00000 2.06075 29. RY*( 8) C 1 0.00000 3.98447 30. RY*( 9) C 1 0.00001 1.55621 31. RY*( 10) C 1 0.00000 1.89328 32. RY*( 1) H 2 0.00061 0.51106 33. RY*( 2) H 2 0.00005 2.10870 34. RY*( 3) H 2 0.00004 2.06210 35. RY*( 4) H 2 0.00001 2.76134 36. RY*( 1) H 3 0.00060 0.51086 37. RY*( 2) H 3 0.00005 2.07656 38. RY*( 3) H 3 0.00004 2.09444 39. RY*( 4) H 3 0.00001 2.76133 40. RY*( 1) H 4 0.00145 0.48433 41. RY*( 2) H 4 0.00004 2.10522 42. RY*( 3) H 4 0.00004 2.10304 43. RY*( 4) H 4 0.00000 2.74948 44. RY*( 1) C 5 0.00237 0.91180 45. RY*( 2) C 5 0.00088 0.76690 46. RY*( 3) C 5 0.00042 0.69121 47. RY*( 4) C 5 0.00013 1.53269 48. RY*( 5) C 5 0.00005 1.37176 49. RY*( 6) C 5 0.00002 1.56482 50. RY*( 7) C 5 0.00000 2.13606 51. RY*( 8) C 5 0.00001 1.44923 52. RY*( 9) C 5 0.00000 1.92197 53. RY*( 10) C 5 0.00000 3.98753 54. RY*( 1) H 6 0.00061 0.51091 55. RY*( 2) H 6 0.00005 2.07640 56. RY*( 3) H 6 0.00004 2.09451 57. RY*( 4) H 6 0.00001 2.76131 58. RY*( 1) H 7 0.00061 0.51099 59. RY*( 2) H 7 0.00005 2.07657 60. RY*( 3) H 7 0.00004 2.09432 61. RY*( 4) H 7 0.00001 2.76148 62. RY*( 1) H 8 0.00145 0.48434 63. RY*( 2) H 8 0.00005 2.09402 64. RY*( 3) H 8 0.00003 2.11423 65. RY*( 4) H 8 0.00000 2.74921 66. RY*( 1) C 9 0.00237 0.91131 67. RY*( 2) C 9 0.00088 0.76688 68. RY*( 3) C 9 0.00042 0.69070 69. RY*( 4) C 9 0.00013 1.53390 70. RY*( 5) C 9 0.00005 1.37007 71. RY*( 6) C 9 0.00002 1.56592 72. RY*( 7) C 9 0.00000 3.99276 73. RY*( 8) C 9 0.00000 2.13514 74. RY*( 9) C 9 0.00000 1.53027 75. RY*( 10) C 9 0.00001 1.83702 76. RY*( 1) H 10 0.00060 0.51071 77. RY*( 2) H 10 0.00005 2.12182 78. RY*( 3) H 10 0.00004 2.04923 79. RY*( 4) H 10 0.00001 2.76131 80. RY*( 1) H 11 0.00060 0.51079 81. RY*( 2) H 11 0.00005 2.07659 82. RY*( 3) H 11 0.00004 2.09442 83. RY*( 4) H 11 0.00001 2.76138 84. RY*( 1) H 12 0.00145 0.48423 85. RY*( 2) H 12 0.00005 2.09399 86. RY*( 3) H 12 0.00003 2.11432 87. RY*( 4) H 12 0.00000 2.74999 88. RY*( 1) S 13 0.00672 0.32845 89. RY*( 2) S 13 0.00450 0.70730 90. RY*( 3) S 13 0.00450 0.70723 91. RY*( 4) S 13 0.00137 0.78722 92. RY*( 5) S 13 0.00137 0.78718 93. RY*( 6) S 13 0.00075 0.66063 94. RY*( 7) S 13 0.00012 0.18381 95. RY*( 8) S 13 0.00012 0.18395 96. RY*( 9) S 13 0.00000 3.66834 97. RY*( 10) S 13 0.00000 0.56753 98. BD*( 1) C 1 - H 2 0.00460 0.26961 99. BD*( 1) C 1 - H 3 0.00460 0.26957 100. BD*( 1) C 1 - H 4 0.01010 0.26315 101. BD*( 1) C 1 - S 13 0.02231 -0.06539 102. BD*( 1) C 5 - H 6 0.00460 0.26954 103. BD*( 1) C 5 - H 7 0.00460 0.26968 104. BD*( 1) C 5 - H 8 0.01011 0.26298 105. BD*( 1) C 5 - S 13 0.02232 -0.06545 106. BD*( 1) C 9 - H 10 0.00460 0.26953 107. BD*( 1) C 9 - H 11 0.00461 0.26958 108. BD*( 1) C 9 - H 12 0.01009 0.26341 109. BD*( 1) C 9 - S 13 0.02233 -0.06543 ------------------------------- Total Lewis 41.83523 ( 99.6077%) Valence non-Lewis 0.12488 ( 0.2973%) Rydberg non-Lewis 0.03989 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-9-3\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\27-Feb -2014\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[S(CH3) 3]+ MOs\\1,1\C,0,-1.07993678,1.24005278,0.26540304\H,0,-0.75226581,2.2 2139322,-0.08252755\H,0,-2.09682696,1.05160827,-0.08379276\H,0,-1.0181 8085,1.16775736,1.35263904\C,0,-0.53466347,-1.55492438,0.26521886\H,0, -1.54839292,-1.76151983,-0.08295927\H,0,0.13685699,-2.34138525,-0.0839 8903\H,0,-0.50344072,-1.46562371,1.35262036\C,0,1.61426488,0.31453271, 0.26547019\H,0,2.30055489,-0.45967139,-0.08263117\H,0,1.95977504,1.289 61774,-0.08286059\H,0,1.52076724,0.29640942,1.3525293\S,0,0.00019783,0 .00021547,-0.5209738\\Version=ES64L-G09RevD.01\State=1-A\HF=-517.68326 63\RMSD=3.695e-09\Dipole=0.0001282,0.000105,0.3798134\Quadrupole=1.924 8383,1.9162917,-3.84113,0.0000537,0.0000965,-0.0001948\PG=C01 [X(C3H9S 1)]\\@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 0 minutes 36.6 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 17:30:14 2014.