Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79982/Gau-18046.inp" -scrdir="/home/scan-user-1/run/79982/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18047. 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 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412632.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]+ NBO -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.30842 1.29766 -1.42388 H -0.03996 0.78845 -2.32436 H -0.03982 2.33215 -1.4339 H 1.39568 1.24977 -1.34118 C 0.31091 1.29587 1.42402 H -0.03602 2.3308 1.43497 H -0.03718 0.78661 2.32459 H 1.39801 1.24669 1.34015 C 0.30545 -1.16953 -0.00151 H -0.04263 -1.6951 0.88965 H -0.04465 -1.69412 -0.89247 H 1.39282 -1.07594 -0.00269 S -0.47842 0.47593 0.00025 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308423 1.297655 -1.423880 2 1 0 -0.039956 0.788450 -2.324362 3 1 0 -0.039824 2.332149 -1.433898 4 1 0 1.395681 1.249774 -1.341178 5 6 0 0.310908 1.295872 1.424024 6 1 0 -0.036024 2.330800 1.434973 7 1 0 -0.037176 0.786609 2.324586 8 1 0 1.398013 1.246691 1.340152 9 6 0 0.305451 -1.169534 -0.001514 10 1 0 -0.042630 -1.695098 0.889654 11 1 0 -0.044648 -1.694118 -0.892468 12 1 0 1.392816 -1.075938 -0.002693 13 16 0 -0.478423 0.475926 0.000247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091570 0.000000 3 H 1.091583 1.782115 0.000000 4 H 1.091450 1.800146 1.800224 0.000000 5 C 2.847906 3.798813 3.060164 2.970724 0.000000 6 H 3.059260 4.063430 2.868874 3.305361 1.091585 7 H 3.798895 4.648950 4.063854 3.963008 1.091569 8 H 2.971477 3.963131 3.307711 2.681333 1.091444 9 C 2.847834 3.057553 3.799043 2.972600 2.847879 10 H 3.798980 4.061763 4.649476 3.964546 3.058830 11 H 3.059046 2.865918 4.062511 3.307928 3.799026 12 H 2.971469 3.304380 3.964324 2.683372 2.971789 13 S 1.822774 2.386154 2.386358 2.431158 1.822772 6 7 8 9 10 6 H 0.000000 7 H 1.782116 0.000000 8 H 1.800207 1.800154 0.000000 9 C 3.799005 3.058534 2.971852 0.000000 10 H 4.062668 2.866693 3.306437 1.091585 0.000000 11 H 4.649411 4.062450 3.964117 1.091585 1.782124 12 H 3.964131 3.306083 2.682884 1.091386 1.800041 13 S 2.386360 2.386163 2.431139 1.822636 2.386275 11 12 13 11 H 0.000000 12 H 1.800041 0.000000 13 S 2.386251 2.431014 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 -0.974282 -1.324505 0.265460 2 1 0 -2.003873 -1.218432 -0.081264 3 1 0 -0.569395 -2.275881 -0.084546 4 1 0 -0.916089 -1.248817 1.352726 5 6 0 1.634208 -0.181550 0.265470 6 1 0 2.058481 -1.124922 -0.083240 7 1 0 2.254681 0.646361 -0.082526 8 1 0 1.539268 -0.171427 1.352730 9 6 0 -0.659884 1.505921 0.265469 10 1 0 -0.054550 2.345002 -0.082488 11 1 0 -1.686911 1.629904 -0.082957 12 1 0 -0.621843 1.418374 1.352673 13 16 0 -0.000002 0.000040 -0.521219 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9068592 5.9066091 3.6662178 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 185.9347217072 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -517.683261509 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 -- -89.16707 -10.41828 -10.41827 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06904 -0.92091 Alpha occ. eigenvalues -- -0.92090 -0.81207 -0.66853 -0.66214 -0.66212 Alpha occ. eigenvalues -- -0.62221 -0.62219 -0.60268 -0.58063 -0.58060 Alpha occ. eigenvalues -- -0.51511 Alpha virt. eigenvalues -- -0.17629 -0.17624 -0.13432 -0.09932 -0.05810 Alpha virt. eigenvalues -- -0.05805 -0.05753 -0.02779 -0.02772 -0.00502 Alpha virt. eigenvalues -- -0.00485 0.01358 0.16087 0.17615 0.17617 Alpha virt. eigenvalues -- 0.23367 0.23370 0.25275 0.37267 0.39643 Alpha virt. eigenvalues -- 0.39644 0.45544 0.48790 0.48801 0.56393 Alpha virt. eigenvalues -- 0.58597 0.59299 0.59317 0.65038 0.65041 Alpha virt. eigenvalues -- 0.65519 0.66937 0.71066 0.71071 0.71728 Alpha virt. eigenvalues -- 0.71735 0.71839 0.80384 0.80389 1.09267 Alpha virt. eigenvalues -- 1.10794 1.10802 1.21619 1.24091 1.24094 Alpha virt. eigenvalues -- 1.31729 1.31729 1.39907 1.74933 1.81886 Alpha virt. eigenvalues -- 1.81887 1.82556 1.82573 1.84394 1.84396 Alpha virt. eigenvalues -- 1.87299 1.87309 1.89732 1.91309 1.91312 Alpha virt. eigenvalues -- 2.15000 2.15001 2.15224 2.15335 2.16386 Alpha virt. eigenvalues -- 2.16388 2.38459 2.42213 2.42228 2.59519 Alpha virt. eigenvalues -- 2.59527 2.62133 2.63295 2.63883 2.63884 Alpha virt. eigenvalues -- 2.93727 2.99008 2.99010 3.18690 3.20241 Alpha virt. eigenvalues -- 3.20243 3.21844 3.22610 3.22616 3.70235 Alpha virt. eigenvalues -- 4.20638 4.23992 4.23993 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16707 -10.41828 -10.41827 -10.41826 -8.22560 1 1 C 1S 0.00001 0.75856 0.61354 0.18465 -0.00019 2 2S 0.00009 0.03814 0.03092 0.00938 -0.00035 3 2PX 0.00006 0.00036 0.00013 0.00006 -0.00039 4 2PY 0.00008 0.00040 0.00032 -0.00003 -0.00053 5 2PZ -0.00004 -0.00020 -0.00016 -0.00004 0.00021 6 3S -0.00004 -0.01188 -0.01054 -0.00411 0.00524 7 3PX -0.00018 -0.00091 -0.00034 -0.00094 0.00263 8 3PY -0.00024 -0.00062 -0.00147 -0.00051 0.00357 9 3PZ 0.00000 0.00014 0.00042 0.00043 -0.00013 10 4XX 0.00001 -0.00684 -0.00560 -0.00174 -0.00047 11 4YY -0.00001 -0.00692 -0.00567 -0.00180 -0.00052 12 4ZZ 0.00003 -0.00683 -0.00554 -0.00169 -0.00049 13 4XY -0.00005 -0.00012 -0.00015 -0.00009 -0.00008 14 4XZ 0.00002 0.00007 0.00006 0.00003 0.00018 15 4YZ 0.00003 0.00009 0.00008 0.00004 0.00024 16 2 H 1S -0.00005 -0.00012 -0.00003 -0.00003 0.00000 17 2S -0.00023 0.00137 0.00181 0.00002 0.00174 18 3PX -0.00004 -0.00016 -0.00006 -0.00004 0.00022 19 3PY -0.00001 0.00003 0.00008 -0.00003 0.00002 20 3PZ 0.00000 -0.00005 -0.00003 -0.00003 -0.00005 21 3 H 1S -0.00005 -0.00008 -0.00010 0.00002 0.00000 22 2S -0.00023 0.00197 0.00085 0.00075 0.00174 23 3PX 0.00001 0.00011 0.00004 0.00003 -0.00004 24 3PY -0.00004 -0.00008 -0.00013 0.00002 0.00022 25 3PZ 0.00000 -0.00004 -0.00006 -0.00001 -0.00005 26 4 H 1S -0.00003 -0.00005 -0.00003 0.00000 -0.00028 27 2S -0.00017 0.00203 0.00126 -0.00001 0.00123 28 3PX -0.00002 0.00007 -0.00004 0.00000 0.00012 29 3PY -0.00002 0.00004 0.00003 -0.00006 0.00016 30 3PZ 0.00004 0.00011 0.00011 0.00006 -0.00021 31 5 C 1S 0.00001 -0.64048 0.73399 0.19234 -0.00019 32 2S 0.00009 -0.03219 0.03698 0.00977 -0.00035 33 2PX -0.00010 0.00047 -0.00041 -0.00002 0.00065 34 2PY 0.00001 0.00001 0.00012 -0.00006 -0.00007 35 2PZ -0.00004 0.00017 -0.00019 -0.00005 0.00021 36 3S -0.00004 0.00986 -0.01241 -0.00423 0.00524 37 3PX 0.00030 -0.00082 0.00148 0.00102 -0.00441 38 3PY -0.00003 -0.00037 -0.00069 0.00035 0.00049 39 3PZ 0.00000 -0.00007 0.00043 0.00043 -0.00013 40 4XX -0.00004 0.00588 -0.00688 -0.00192 -0.00057 41 4YY 0.00004 0.00571 -0.00658 -0.00176 -0.00043 42 4ZZ 0.00003 0.00576 -0.00663 -0.00176 -0.00049 43 4XY 0.00001 -0.00003 0.00003 0.00003 0.00002 44 4XZ -0.00004 0.00009 -0.00012 -0.00005 -0.00030 45 4YZ 0.00000 -0.00001 0.00002 0.00000 0.00003 46 6 H 1S -0.00005 0.00006 -0.00011 0.00002 0.00000 47 2S -0.00023 -0.00178 0.00118 0.00077 0.00174 48 3PX 0.00003 0.00003 0.00006 -0.00004 -0.00013 49 3PY -0.00003 0.00012 -0.00013 -0.00001 0.00018 50 3PZ 0.00000 0.00003 -0.00006 -0.00001 -0.00005 51 7 H 1S -0.00005 0.00011 -0.00005 -0.00003 0.00000 52 2S -0.00023 -0.00104 0.00202 0.00003 0.00174 53 3PX 0.00003 -0.00008 -0.00001 0.00005 -0.00016 54 3PY 0.00003 -0.00012 0.00012 0.00001 -0.00015 55 3PZ 0.00000 0.00005 -0.00004 -0.00003 -0.00005 56 8 H 1S -0.00003 0.00004 -0.00004 0.00000 -0.00028 57 2S -0.00017 -0.00178 0.00158 0.00001 0.00123 58 3PX 0.00003 0.00007 -0.00001 0.00004 -0.00020 59 3PY 0.00000 0.00003 0.00005 -0.00004 0.00002 60 3PZ 0.00004 -0.00009 0.00013 0.00006 -0.00021 61 9 C 1S 0.00001 -0.01765 -0.26605 0.95648 -0.00019 62 2S 0.00009 -0.00088 -0.01330 0.04819 -0.00035 63 2PX 0.00004 0.00010 -0.00013 0.00022 -0.00026 64 2PY -0.00009 0.00007 0.00026 -0.00051 0.00060 65 2PZ -0.00004 0.00001 0.00008 -0.00025 0.00021 66 3S -0.00004 0.00018 0.00313 -0.01610 0.00524 67 3PX -0.00012 -0.00078 -0.00003 -0.00079 0.00178 68 3PY 0.00028 -0.00030 0.00026 0.00181 -0.00406 69 3PZ 0.00000 0.00003 0.00029 0.00054 -0.00013 70 4XX 0.00003 0.00016 0.00234 -0.00863 -0.00045 71 4YY -0.00003 0.00014 0.00233 -0.00890 -0.00055 72 4ZZ 0.00003 0.00016 0.00237 -0.00864 -0.00049 73 4XY 0.00004 -0.00001 0.00001 0.00017 0.00006 74 4XZ 0.00002 0.00000 -0.00001 0.00006 0.00012 75 4YZ -0.00004 0.00000 0.00002 -0.00014 -0.00027 76 10 H 1S -0.00005 0.00005 0.00005 -0.00011 0.00000 77 2S -0.00023 0.00063 -0.00066 0.00208 0.00174 78 3PX 0.00001 0.00002 -0.00006 0.00013 -0.00009 79 3PY 0.00004 -0.00008 -0.00003 0.00010 -0.00020 80 3PZ 0.00000 0.00002 0.00000 -0.00007 -0.00005 81 11 H 1S -0.00005 -0.00005 0.00005 -0.00011 0.00000 82 2S -0.00023 -0.00071 -0.00055 0.00209 0.00174 83 3PX -0.00004 -0.00003 0.00007 -0.00016 0.00021 84 3PY 0.00001 0.00007 0.00001 -0.00003 -0.00007 85 3PZ 0.00000 -0.00002 0.00001 -0.00007 -0.00005 86 12 H 1S -0.00003 0.00000 0.00003 -0.00005 -0.00028 87 2S -0.00017 -0.00009 -0.00114 0.00209 0.00123 88 3PX -0.00001 0.00006 -0.00004 0.00001 0.00008 89 3PY 0.00003 0.00003 0.00007 -0.00002 -0.00018 90 3PZ 0.00004 0.00000 -0.00001 0.00016 -0.00021 91 13 S 1S 0.99611 0.00000 -0.00001 -0.00001 -0.27968 92 2S 0.01483 -0.00002 -0.00016 -0.00020 1.02268 93 2PX 0.00000 0.00002 -0.00001 0.00000 0.00000 94 2PY 0.00000 0.00001 0.00001 -0.00001 0.00000 95 2PZ 0.00010 0.00000 0.00001 0.00001 0.00934 96 3S -0.02439 -0.00004 -0.00046 -0.00056 0.08141 97 3PX 0.00000 -0.00040 0.00018 -0.00011 0.00000 98 3PY 0.00000 -0.00021 -0.00031 0.00026 0.00000 99 3PZ -0.00015 0.00000 0.00004 0.00005 0.00207 100 4S 0.00401 0.00061 0.00658 0.00811 -0.03451 101 4PX 0.00000 -0.00150 0.00066 -0.00042 0.00000 102 4PY 0.00000 -0.00078 -0.00114 0.00098 0.00000 103 4PZ 0.00060 0.00023 0.00249 0.00307 -0.00957 104 5XX 0.00845 -0.00004 -0.00019 -0.00027 -0.01662 105 5YY 0.00845 0.00000 -0.00023 -0.00024 -0.01662 106 5ZZ 0.00845 -0.00003 -0.00032 -0.00039 -0.01692 107 5XY 0.00000 0.00003 0.00002 -0.00002 0.00000 108 5XZ 0.00000 0.00002 -0.00001 0.00000 0.00000 109 5YZ 0.00000 0.00001 0.00001 -0.00001 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06904 -0.92091 1 1 C 1S -0.00008 -0.00006 0.00000 -0.07438 0.04475 2 2S -0.00146 -0.00108 0.00056 0.14044 -0.08678 3 2PX 0.00032 0.00046 -0.00026 0.03504 -0.01674 4 2PY 0.00066 0.00032 -0.00036 0.04765 0.01055 5 2PZ -0.00047 -0.00035 0.00006 -0.02361 0.00400 6 3S 0.00356 0.00263 -0.00101 0.11995 -0.08844 7 3PX 0.00042 0.00045 -0.00042 0.00905 -0.01039 8 3PY 0.00071 0.00043 -0.00058 0.01232 0.00034 9 3PZ -0.00025 -0.00019 -0.00010 -0.00771 0.00258 10 4XX 0.00011 0.00040 -0.00020 -0.00167 0.00019 11 4YY 0.00074 0.00022 -0.00049 0.00140 0.00316 12 4ZZ 0.00022 0.00016 0.00007 -0.00358 0.00169 13 4XY 0.00054 0.00051 -0.00054 0.00569 -0.00094 14 4XZ -0.00029 -0.00054 0.00001 -0.00325 0.00092 15 4YZ -0.00072 -0.00030 0.00002 -0.00442 0.00015 16 2 H 1S -0.00017 -0.00018 0.00010 0.03589 -0.02380 17 2S -0.00235 -0.00025 -0.00013 0.00091 -0.00377 18 3PX -0.00028 -0.00002 -0.00001 0.00437 -0.00226 19 3PY -0.00034 0.00000 0.00005 0.00053 0.00089 20 3PZ 0.00018 0.00004 0.00005 0.00094 -0.00081 21 3 H 1S -0.00022 -0.00011 0.00010 0.03587 -0.03737 22 2S -0.00093 -0.00217 -0.00014 0.00090 -0.01147 23 3PX -0.00006 -0.00023 0.00005 -0.00079 0.00058 24 3PY -0.00013 -0.00034 0.00000 0.00433 -0.00353 25 3PZ 0.00009 0.00016 0.00005 0.00096 -0.00084 26 4 H 1S -0.00026 -0.00019 0.00015 0.03744 -0.02882 27 2S -0.00105 -0.00078 0.00147 0.00312 -0.00597 28 3PX -0.00006 -0.00010 0.00021 0.00053 -0.00026 29 3PY -0.00014 -0.00006 0.00028 0.00073 0.00054 30 3PZ 0.00011 0.00008 -0.00016 -0.00459 0.00283 31 5 C 1S 0.00009 -0.00004 0.00000 -0.07438 0.11402 32 2S 0.00166 -0.00072 0.00056 0.14044 -0.22107 33 2PX 0.00081 -0.00038 0.00044 -0.05878 0.00521 34 2PY -0.00018 -0.00017 -0.00005 0.00654 0.01423 35 2PZ 0.00054 -0.00023 0.00006 -0.02361 0.01019 36 3S -0.00406 0.00176 -0.00101 0.11995 -0.22534 37 3PX 0.00093 -0.00042 0.00072 -0.01519 0.01560 38 3PY -0.00016 -0.00008 -0.00008 0.00169 0.00469 39 3PZ 0.00029 -0.00013 -0.00010 -0.00771 0.00656 40 4XX -0.00106 0.00053 -0.00082 0.00490 0.00317 41 4YY 0.00009 -0.00010 0.00013 -0.00517 0.00536 42 4ZZ -0.00025 0.00011 0.00007 -0.00358 0.00430 43 4XY 0.00028 0.00021 0.00012 -0.00131 -0.00118 44 4XZ -0.00084 0.00041 -0.00002 0.00546 -0.00173 45 4YZ 0.00022 0.00025 0.00000 -0.00061 -0.00030 46 6 H 1S 0.00024 -0.00006 0.00010 0.03588 -0.08301 47 2S 0.00140 -0.00191 -0.00014 0.00090 -0.02230 48 3PX -0.00022 0.00037 -0.00004 -0.00264 0.00395 49 3PY 0.00006 -0.00005 -0.00004 0.00352 -0.00681 50 3PZ -0.00012 0.00013 0.00005 0.00095 -0.00211 51 7 H 1S 0.00020 -0.00013 0.00010 0.03589 -0.07289 52 2S 0.00235 0.00028 -0.00014 0.00091 -0.01656 53 3PX -0.00043 -0.00008 -0.00003 -0.00335 0.00394 54 3PY 0.00002 0.00002 0.00004 -0.00285 0.00578 55 3PZ -0.00018 0.00000 0.00005 0.00095 -0.00209 56 8 H 1S 0.00029 -0.00013 0.00015 0.03744 -0.07335 57 2S 0.00120 -0.00052 0.00147 0.00312 -0.01517 58 3PX -0.00016 0.00008 -0.00035 -0.00090 -0.00067 59 3PY 0.00004 0.00005 0.00004 0.00010 0.00048 60 3PZ -0.00013 0.00006 -0.00016 -0.00459 0.00721 61 9 C 1S -0.00001 0.00010 0.00000 -0.07441 -0.15875 62 2S -0.00020 0.00180 0.00056 0.14049 0.30779 63 2PX -0.00017 -0.00038 -0.00018 0.02375 -0.00258 64 2PY -0.00018 0.00081 0.00041 -0.05419 -0.00660 65 2PZ -0.00007 0.00058 0.00006 -0.02361 -0.01417 66 3S 0.00050 -0.00440 -0.00101 0.11999 0.31373 67 3PX -0.00008 -0.00042 -0.00029 0.00613 0.00638 68 3PY -0.00016 0.00093 0.00066 -0.01401 -0.01998 69 3PZ -0.00004 0.00031 -0.00010 -0.00771 -0.00913 70 4XX -0.00019 -0.00010 -0.00002 -0.00363 -0.00704 71 4YY 0.00031 -0.00095 -0.00068 0.00336 -0.00483 72 4ZZ 0.00003 -0.00027 0.00007 -0.00358 -0.00599 73 4XY 0.00015 0.00059 0.00042 -0.00438 -0.00067 74 4XZ 0.00025 0.00041 0.00001 -0.00220 -0.00079 75 4YZ 0.00023 -0.00084 -0.00002 0.00503 0.00222 76 10 H 1S -0.00007 0.00023 0.00010 0.03589 0.10681 77 2S 0.00096 0.00216 -0.00014 0.00091 0.02608 78 3PX 0.00009 0.00012 0.00005 -0.00172 -0.00582 79 3PY -0.00019 -0.00037 -0.00002 -0.00405 -0.00834 80 3PZ -0.00006 -0.00017 0.00005 0.00095 0.00292 81 11 H 1S 0.00002 0.00024 0.00010 0.03589 0.11025 82 2S -0.00142 0.00189 -0.00014 0.00091 0.02804 83 3PX -0.00012 0.00016 -0.00002 0.00415 0.01032 84 3PY 0.00026 -0.00029 -0.00005 -0.00148 -0.00179 85 3PZ 0.00009 -0.00015 0.00005 0.00095 0.00293 86 12 H 1S -0.00004 0.00032 0.00014 0.03745 0.10214 87 2S -0.00015 0.00130 0.00148 0.00311 0.02112 88 3PX 0.00005 0.00008 0.00014 0.00037 -0.00052 89 3PY 0.00004 -0.00016 -0.00032 -0.00083 0.00086 90 3PZ 0.00002 -0.00014 -0.00016 -0.00459 -0.01004 91 13 S 1S 0.00000 0.00000 0.00279 0.06031 0.00000 92 2S 0.00000 0.00000 -0.01040 -0.27361 0.00002 93 2PX 0.94643 -0.29250 -0.00005 0.00001 0.05147 94 2PY 0.29250 0.94643 -0.00012 -0.00001 -0.06635 95 2PZ 0.00008 0.00010 0.99108 -0.04217 0.00000 96 3S 0.00000 0.00000 0.00102 0.55703 -0.00004 97 3PX 0.03061 -0.00946 0.00000 -0.00002 -0.12239 98 3PY 0.00946 0.03061 0.00000 0.00003 0.15779 99 3PZ 0.00000 0.00000 0.02984 0.10050 0.00000 100 4S 0.00000 0.00001 0.00077 0.13487 -0.00003 101 4PX -0.00917 0.00284 0.00000 0.00000 -0.00071 102 4PY -0.00284 -0.00917 0.00000 0.00000 0.00091 103 4PZ 0.00000 0.00000 -0.00845 0.00817 -0.00001 104 5XX 0.00058 -0.00042 -0.00022 0.00666 -0.01903 105 5YY -0.00058 0.00042 -0.00022 0.00667 0.01903 106 5ZZ 0.00000 0.00000 0.00078 -0.01054 0.00000 107 5XY -0.00049 -0.00067 0.00000 0.00000 -0.01437 108 5XZ 0.00145 -0.00045 0.00000 0.00000 -0.01869 109 5YZ 0.00045 0.00145 0.00000 0.00000 0.02410 11 12 13 14 15 O O O O O Eigenvalues -- -0.92090 -0.81207 -0.66853 -0.66214 -0.66212 1 1 C 1S -0.15748 0.08503 0.00969 -0.02062 -0.01764 2 2S 0.30534 -0.16886 -0.01288 0.04108 0.03515 3 2PX -0.00160 0.05926 0.08392 0.07109 -0.22370 4 2PY 0.00734 0.08053 0.11373 -0.19810 0.03979 5 2PZ -0.01408 -0.06027 0.18805 0.10219 0.08773 6 3S 0.31123 -0.18452 -0.06145 0.05528 0.04725 7 3PX 0.01030 0.00752 0.02599 0.04351 -0.10819 8 3PY 0.01812 0.01021 0.03527 -0.09144 0.02875 9 3PZ -0.00906 -0.01808 0.09899 0.03139 0.02699 10 4XX -0.00668 0.00363 -0.00341 -0.00307 -0.00099 11 4YY -0.00509 0.00693 0.00069 -0.00402 -0.00503 12 4ZZ -0.00594 0.00212 0.00585 0.00159 0.00130 13 4XY 0.00112 0.00610 0.00765 -0.00497 -0.00373 14 4XZ -0.00123 -0.00429 0.00206 -0.00196 0.01039 15 4YZ -0.00199 -0.00582 0.00274 0.00983 -0.00049 16 2 H 1S 0.10961 -0.08108 -0.08076 -0.05125 0.12466 17 2S 0.02794 -0.03617 -0.05129 -0.03074 0.06828 18 3PX 0.01040 -0.00552 -0.00362 -0.00199 0.00380 19 3PY -0.00051 0.00186 0.00174 -0.00469 0.00053 20 3PZ 0.00289 -0.00314 0.00146 0.00192 0.00358 21 3 H 1S 0.10575 -0.08105 -0.08101 0.11516 -0.06962 22 2S 0.02575 -0.03616 -0.05133 0.06267 -0.04072 23 3PX -0.00382 0.00341 0.00273 -0.00119 -0.00374 24 3PY 0.00931 -0.00472 -0.00295 0.00322 -0.00382 25 3PZ 0.00292 -0.00316 0.00144 0.00385 0.00134 26 4 H 1S 0.10130 -0.09249 0.11113 0.07190 0.06131 27 2S 0.02095 -0.04126 0.07053 0.04965 0.04239 28 3PX -0.00073 0.00090 0.00255 0.00065 -0.00360 29 3PY -0.00070 0.00120 0.00347 -0.00340 0.00014 30 3PZ -0.00996 0.00670 -0.00346 -0.00325 -0.00276 31 5 C 1S 0.11749 0.08503 0.00969 0.02559 -0.00901 32 2S -0.22780 -0.16886 -0.01288 -0.05099 0.01796 33 2PX 0.00210 -0.09938 -0.14051 -0.13507 0.07895 34 2PY -0.01463 0.01103 0.01543 0.10482 0.24589 35 2PZ 0.01050 -0.06027 0.18808 -0.12694 0.04492 36 3S -0.23219 -0.18452 -0.06144 -0.06860 0.02413 37 3PX 0.01466 -0.01261 -0.04356 -0.05404 0.03506 38 3PY -0.00787 0.00140 0.00473 0.05189 0.12626 39 3PZ 0.00676 -0.01809 0.09900 -0.03900 0.01385 40 4XX 0.00381 0.01068 0.00541 0.00965 -0.00311 41 4YY 0.00498 -0.00012 -0.00813 -0.00088 0.00003 42 4ZZ 0.00443 0.00212 0.00585 -0.00194 0.00068 43 4XY 0.00158 -0.00140 -0.00175 -0.00087 0.00183 44 4XZ -0.00168 0.00719 -0.00341 0.00790 -0.00412 45 4YZ 0.00066 -0.00080 0.00038 -0.00469 -0.01036 46 6 H 1S -0.07542 -0.08106 -0.08086 -0.08232 -0.10662 47 2S -0.01724 -0.03616 -0.05130 -0.04378 -0.06068 48 3PX 0.00270 0.00116 0.00031 -0.00048 0.00555 49 3PY -0.00671 -0.00571 -0.00401 -0.00292 -0.00096 50 3PZ -0.00216 -0.00315 0.00144 -0.00407 -0.00014 51 7 H 1S -0.08524 -0.08106 -0.08092 0.00276 0.13463 52 2S -0.02282 -0.03616 -0.05133 0.00399 0.07471 53 3PX 0.00546 0.00238 0.00119 -0.00340 -0.00449 54 3PY 0.00596 0.00532 0.00384 0.00248 -0.00164 55 3PZ -0.00217 -0.00314 0.00145 -0.00308 0.00266 56 8 H 1S -0.07558 -0.09249 0.11116 -0.08909 0.03144 57 2S -0.01563 -0.04126 0.07055 -0.06155 0.02171 58 3PX -0.00078 -0.00149 -0.00428 -0.00277 0.00143 59 3PY -0.00031 0.00016 0.00048 0.00162 0.00356 60 3PZ 0.00743 0.00670 -0.00346 0.00402 -0.00142 61 9 C 1S 0.03999 0.08503 0.00966 -0.00498 0.02667 62 2S -0.07753 -0.16886 -0.01281 0.00993 -0.05313 63 2PX -0.01874 0.04014 0.05667 0.23024 0.10622 64 2PY -0.00684 -0.09161 -0.12934 0.13193 -0.11957 65 2PZ 0.00357 -0.06031 0.18810 0.02471 -0.13230 66 3S -0.07903 -0.18452 -0.06141 0.01335 -0.07149 67 3PX -0.01002 0.00510 0.01755 0.11889 0.04796 68 3PY 0.00134 -0.01163 -0.04004 0.06476 -0.04669 69 3PZ 0.00230 -0.01810 0.09899 0.00758 -0.04064 70 4XX 0.00046 0.00153 -0.00606 -0.00106 0.00065 71 4YY 0.00252 0.00903 0.00334 -0.00063 0.00849 72 4ZZ 0.00151 0.00212 0.00585 0.00037 -0.00202 73 4XY 0.00156 -0.00470 -0.00588 0.00186 -0.00452 74 4XZ 0.00084 -0.00290 0.00137 -0.00960 -0.00542 75 4YZ -0.00028 0.00662 -0.00315 -0.00598 0.00715 76 10 H 1S -0.03418 -0.08108 -0.08079 0.13352 -0.01805 77 2S -0.01070 -0.03617 -0.05128 0.07444 -0.00759 78 3PX 0.00117 0.00437 0.00331 0.00029 0.00337 79 3PY 0.00306 0.00385 0.00227 -0.00511 -0.00174 80 3PZ -0.00075 -0.00314 0.00145 0.00215 -0.00345 81 11 H 1S -0.02050 -0.08107 -0.08084 -0.11795 -0.06502 82 2S -0.00294 -0.03617 -0.05130 -0.06666 -0.03396 83 3PX -0.00209 -0.00579 -0.00392 -0.00295 -0.00222 84 3PY -0.00042 -0.00060 -0.00089 0.00475 -0.00208 85 3PZ -0.00072 -0.00315 0.00145 -0.00076 -0.00400 86 12 H 1S -0.02573 -0.09251 0.11118 0.01730 -0.09283 87 2S -0.00533 -0.04126 0.07056 0.01197 -0.06414 88 3PX -0.00040 0.00060 0.00173 0.00330 0.00188 89 3PY -0.00045 -0.00137 -0.00394 0.00207 -0.00251 90 3PZ 0.00253 0.00670 -0.00347 -0.00078 0.00419 91 13 S 1S 0.00000 0.04747 -0.00528 0.00000 -0.00001 92 2S 0.00000 -0.21291 0.01909 -0.00001 0.00004 93 2PX 0.06635 0.00000 -0.00003 -0.13628 0.03168 94 2PY 0.05147 0.00000 0.00008 -0.03165 -0.13632 95 2PZ 0.00000 0.01659 -0.11108 0.00002 -0.00009 96 3S 0.00000 0.48374 -0.07077 0.00003 -0.00009 97 3PX -0.15777 0.00000 0.00007 0.35362 -0.08220 98 3PY -0.12238 0.00001 -0.00021 0.08213 0.35375 99 3PZ 0.00000 -0.03489 0.28492 -0.00004 0.00022 100 4S 0.00001 0.23071 0.06768 0.00001 -0.00005 101 4PX -0.00092 0.00000 0.00001 0.10678 -0.02481 102 4PY -0.00071 -0.00001 -0.00005 0.02480 0.10681 103 4PZ 0.00000 0.00792 0.13352 -0.00002 0.00008 104 5XX -0.01244 -0.00248 -0.01882 -0.00548 0.00341 105 5YY 0.01244 -0.00248 -0.01880 0.00548 -0.00343 106 5ZZ 0.00000 -0.00835 0.03777 0.00000 0.00002 107 5XY 0.02197 0.00000 -0.00001 0.00397 0.00630 108 5XZ -0.02409 0.00000 0.00001 0.03011 -0.00700 109 5YZ -0.01869 0.00000 -0.00002 0.00699 0.03011 16 17 18 19 20 O O O O O Eigenvalues -- -0.62221 -0.62219 -0.60268 -0.58063 -0.58060 1 1 C 1S 0.00218 0.00336 0.00000 0.00239 0.00500 2 2S -0.00449 -0.00691 0.00001 -0.00259 -0.00543 3 2PX -0.12302 0.03242 0.22350 0.07100 -0.24331 4 2PY 0.04504 -0.09387 -0.16450 -0.22328 -0.17698 5 2PZ -0.18733 -0.28836 0.00005 -0.01930 -0.04009 6 3S -0.00127 -0.00202 -0.00003 -0.03391 -0.07072 7 3PX -0.07588 0.02021 0.10816 0.02605 -0.11901 8 3PY 0.02802 -0.05772 -0.07961 -0.10626 -0.09372 9 3PZ -0.09507 -0.14644 0.00004 -0.00341 -0.00709 10 4XX 0.00700 0.00507 -0.00803 -0.00676 0.00896 11 4YY 0.00091 0.00705 0.00798 0.00788 -0.00651 12 4ZZ -0.00671 -0.01026 0.00006 -0.00281 -0.00595 13 4XY -0.00083 -0.00327 -0.00283 -0.00932 -0.01121 14 4XZ 0.00135 -0.00485 -0.00812 -0.00164 0.00887 15 4YZ -0.00474 -0.00217 0.00601 0.00787 0.00728 16 2 H 1S 0.10699 0.02723 -0.14406 -0.05836 0.14914 17 2S 0.06119 0.01466 -0.09877 -0.04683 0.12592 18 3PX 0.00370 0.00211 -0.00382 -0.00137 0.00312 19 3PY 0.00066 -0.00140 -0.00238 -0.00383 -0.00361 20 3PZ -0.00143 -0.00443 -0.00216 -0.00142 0.00205 21 3 H 1S -0.01804 0.10934 0.14373 0.15280 0.04805 22 2S -0.01108 0.06221 0.09856 0.12742 0.04239 23 3PX -0.00161 -0.00122 0.00116 -0.00136 -0.00527 24 3PY -0.00002 0.00409 0.00434 0.00301 -0.00070 25 3PZ -0.00346 -0.00308 0.00218 0.00250 0.00019 26 4 H 1S -0.11846 -0.18198 0.00036 -0.02179 -0.04592 27 2S -0.07592 -0.11654 0.00025 -0.01404 -0.02965 28 3PX -0.00222 0.00095 0.00353 0.00137 -0.00400 29 3PY 0.00114 -0.00146 -0.00260 -0.00375 -0.00275 30 3PZ 0.00371 0.00569 -0.00002 0.00076 0.00161 31 5 C 1S 0.00182 -0.00357 0.00000 0.00312 -0.00458 32 2S -0.00373 0.00735 0.00000 -0.00338 0.00498 33 2PX 0.04504 -0.05204 0.03057 0.15918 -0.27419 34 2PY 0.12956 0.07425 0.27580 -0.19233 -0.08892 35 2PZ -0.15596 0.30645 -0.00003 -0.02513 0.03672 36 3S -0.00109 0.00211 0.00001 -0.04423 0.06478 37 3PX 0.02766 -0.03179 0.01480 0.08234 -0.13875 38 3PY 0.08006 0.04584 0.13347 -0.08651 -0.03746 39 3PZ -0.07918 0.15561 -0.00002 -0.00446 0.00649 40 4XX 0.00264 -0.00361 0.00184 -0.00818 0.00794 41 4YY 0.00394 -0.00928 -0.00182 0.00969 -0.01016 42 4ZZ -0.00557 0.01092 -0.00001 -0.00371 0.00544 43 4XY 0.00357 0.00101 0.00944 -0.00785 -0.00930 44 4XZ 0.00203 -0.00513 -0.00111 -0.00632 0.01054 45 4YZ -0.00443 -0.00159 -0.01004 0.00620 0.00258 46 6 H 1S -0.02967 -0.10660 -0.14385 0.15831 -0.02428 47 2S -0.01773 -0.06055 -0.09865 0.13237 -0.02257 48 3PX 0.00134 0.00203 0.00397 -0.00065 -0.00424 49 3PY 0.00077 -0.00377 -0.00210 0.00353 -0.00289 50 3PZ -0.00312 0.00344 -0.00218 0.00249 0.00020 51 7 H 1S 0.10361 -0.03861 0.14391 -0.03502 -0.15630 52 2S 0.05936 -0.02121 0.09867 -0.02717 -0.13156 53 3PX -0.00294 0.00073 -0.00434 0.00378 0.00004 54 3PY -0.00200 0.00274 -0.00118 -0.00229 0.00444 55 3PZ -0.00095 0.00455 0.00217 -0.00109 -0.00225 56 8 H 1S -0.09852 0.19350 -0.00008 -0.02864 0.04200 57 2S -0.06312 0.12393 -0.00005 -0.01848 0.02711 58 3PX 0.00062 -0.00050 0.00048 0.00252 -0.00441 59 3PY 0.00258 0.00141 0.00435 -0.00334 -0.00160 60 3PZ 0.00308 -0.00605 0.00000 0.00100 -0.00147 61 9 C 1S -0.00398 0.00021 0.00000 -0.00553 -0.00042 62 2S 0.00818 -0.00044 0.00001 0.00603 0.00046 63 2PX 0.03421 0.13563 -0.25436 0.14184 -0.18221 64 2PY -0.05842 0.06332 -0.11143 -0.28415 -0.10610 65 2PZ 0.34337 -0.01812 -0.00003 0.04437 0.00335 66 3S 0.00235 -0.00012 -0.00001 0.07823 0.00594 67 3PX 0.02097 0.08382 -0.12311 0.07127 -0.08010 68 3PY -0.03575 0.03909 -0.05392 -0.14511 -0.04848 69 3PZ 0.17435 -0.00920 -0.00002 0.00785 0.00059 70 4XX -0.00931 -0.00188 0.00616 -0.01059 0.00687 71 4YY -0.00514 0.00265 -0.00616 0.00790 -0.00708 72 4ZZ 0.01224 -0.00065 0.00001 0.00657 0.00050 73 4XY -0.00232 0.00265 -0.00656 -0.01024 -0.00895 74 4XZ 0.00198 -0.00441 0.00926 -0.00540 0.00566 75 4YZ -0.00515 -0.00161 0.00405 0.01107 0.00349 76 10 H 1S -0.07741 0.07891 -0.14400 -0.10015 -0.12491 77 2S -0.04351 0.04559 -0.09874 -0.08572 -0.10333 78 3PX 0.00261 0.00003 -0.00017 0.00537 0.00005 79 3PY 0.00276 -0.00249 0.00450 -0.00077 0.00313 80 3PZ 0.00454 0.00098 -0.00217 -0.00107 -0.00225 81 11 H 1S -0.08537 -0.07029 0.14399 -0.11787 0.10835 82 2S -0.04813 -0.04073 0.09872 -0.10034 0.08919 83 3PX -0.00397 -0.00140 0.00319 -0.00339 0.00184 84 3PY 0.00014 0.00171 -0.00317 -0.00410 -0.00273 85 3PZ 0.00441 -0.00145 0.00217 -0.00140 0.00207 86 12 H 1S 0.21680 -0.01147 0.00003 0.05070 0.00388 87 2S 0.13885 -0.00735 0.00003 0.03273 0.00251 88 3PX 0.00044 0.00268 -0.00402 0.00229 -0.00321 89 3PY -0.00061 0.00122 -0.00176 -0.00454 -0.00183 90 3PZ -0.00678 0.00036 0.00000 -0.00177 -0.00014 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00002 -0.00001 -0.00001 0.00001 0.00000 93 2PX -0.01655 0.04392 -0.00003 0.06483 -0.12197 94 2PY 0.04389 0.01655 0.00000 -0.12192 -0.06484 95 2PZ -0.00005 0.00001 0.00001 -0.00002 0.00000 96 3S -0.00004 0.00001 0.00001 -0.00002 0.00000 97 3PX 0.04349 -0.11543 0.00007 -0.17473 0.32877 98 3PY -0.11535 -0.04350 0.00001 0.32863 0.17479 99 3PZ 0.00013 -0.00004 -0.00003 0.00005 0.00001 100 4S -0.00004 0.00002 0.00003 -0.00004 -0.00001 101 4PX 0.01169 -0.03096 0.00000 -0.02224 0.04191 102 4PY -0.03096 -0.01169 -0.00001 0.04183 0.02227 103 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 104 5XX 0.01970 -0.02376 0.00001 -0.03031 0.02825 105 5YY -0.01970 0.02376 -0.00002 0.03030 -0.02825 106 5ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 107 5XY 0.02744 0.02274 -0.00002 -0.03261 -0.03500 108 5XZ -0.00534 0.01417 0.00001 -0.02016 0.03791 109 5YZ 0.01418 0.00534 0.00000 0.03792 0.02016 21 22 23 24 25 O V V V V Eigenvalues -- -0.51511 -0.17629 -0.17624 -0.13432 -0.09932 1 1 C 1S -0.01121 -0.07151 -0.04465 0.02102 -0.09750 2 2S 0.02388 0.11378 0.07104 -0.02152 0.15473 3 2PX 0.04571 0.11660 0.11500 -0.13977 0.02314 4 2PY 0.06204 0.19820 0.09263 -0.18986 0.03157 5 2PZ -0.16533 -0.11495 -0.07196 0.13759 -0.01152 6 3S 0.05618 0.80894 0.50507 -0.10395 1.31530 7 3PX 0.02655 0.19351 0.22118 -0.35398 -0.05090 8 3PY 0.03597 0.35767 0.14901 -0.48055 -0.06904 9 3PZ -0.06768 -0.17590 -0.11069 0.31116 -0.10112 10 4XX 0.00667 0.00849 -0.01546 0.00655 -0.01234 11 4YY 0.00935 -0.00843 0.01545 0.01360 -0.01298 12 4ZZ -0.01466 -0.01624 -0.01009 -0.00837 0.00307 13 4XY 0.00490 0.00645 -0.00341 0.01296 -0.00109 14 4XZ 0.00061 -0.00129 0.00826 -0.00168 -0.00502 15 4YZ 0.00089 0.00679 -0.00240 -0.00225 -0.00687 16 2 H 1S 0.02581 0.03561 -0.04443 0.01215 -0.04350 17 2S 0.02144 -0.00460 -0.10073 -0.15365 -0.61910 18 3PX 0.00185 0.00260 0.00342 -0.00471 0.00398 19 3PY 0.00077 0.00078 0.00479 -0.00767 -0.00040 20 3PZ -0.00258 0.00139 -0.00349 0.00498 0.00061 21 3 H 1S 0.02615 -0.02404 0.05141 0.01242 -0.04376 22 2S 0.02175 -0.09155 0.03935 -0.15230 -0.61967 23 3PX 0.00018 0.00318 -0.00159 -0.00592 -0.00155 24 3PY 0.00200 0.00540 0.00037 -0.00679 0.00368 25 3PZ -0.00257 -0.00251 0.00278 0.00499 0.00061 26 4 H 1S -0.11467 -0.05299 -0.03282 -0.02945 0.02777 27 2S -0.13848 -0.18850 -0.11647 -0.40777 -0.36481 28 3PX 0.00143 0.00317 0.00335 -0.00544 -0.00218 29 3PY 0.00193 0.00560 0.00249 -0.00738 -0.00295 30 3PZ 0.00172 -0.00357 -0.00223 0.00151 -0.00471 31 5 C 1S -0.01121 0.07440 -0.03964 0.02101 -0.09749 32 2S 0.02389 -0.11838 0.06308 -0.02149 0.15470 33 2PX -0.07660 0.23423 -0.13035 0.23428 -0.03889 34 2PY 0.00850 -0.04702 -0.02504 -0.02596 0.00436 35 2PZ -0.16532 0.11970 -0.06381 0.13760 -0.01150 36 3S 0.05616 -0.84172 0.44842 -0.10381 1.31511 37 3PX -0.04442 0.41090 -0.23206 0.59318 0.08521 38 3PY 0.00491 -0.09570 -0.06828 -0.06558 -0.00951 39 3PZ -0.06767 0.18338 -0.09789 0.31119 -0.10105 40 4XX 0.01235 -0.00479 -0.00203 0.02155 -0.01363 41 4YY 0.00367 0.00475 0.00204 -0.00139 -0.01169 42 4ZZ -0.01466 0.01688 -0.00898 -0.00837 0.00307 43 4XY -0.00113 -0.00900 -0.01872 -0.00300 0.00027 44 4XZ -0.00107 0.00438 -0.00353 0.00279 0.00846 45 4YZ 0.00013 -0.00500 -0.00807 -0.00030 -0.00094 46 6 H 1S 0.02601 0.02054 0.05300 0.01237 -0.04369 47 2S 0.02162 0.08899 0.04584 -0.15259 -0.61944 48 3PX -0.00159 0.00605 0.00122 0.00900 -0.00165 49 3PY 0.00122 -0.00142 0.00133 -0.00025 0.00363 50 3PZ -0.00257 0.00232 0.00295 0.00499 0.00061 51 7 H 1S 0.02594 -0.03248 -0.04668 0.01220 -0.04355 52 2S 0.02155 0.01156 -0.09977 -0.15338 -0.61911 53 3PX -0.00182 0.00272 -0.00567 0.00883 -0.00240 54 3PY -0.00084 0.00133 0.00083 -0.00173 -0.00319 55 3PZ -0.00257 -0.00115 -0.00358 0.00499 0.00061 56 8 H 1S -0.11467 0.05504 -0.02926 -0.02946 0.02777 57 2S -0.13847 0.19565 -0.10396 -0.40786 -0.36480 58 3PX -0.00239 0.00653 -0.00366 0.00911 0.00365 59 3PY 0.00026 -0.00141 -0.00088 -0.00100 -0.00040 60 3PZ 0.00172 0.00371 -0.00198 0.00151 -0.00471 61 9 C 1S -0.01121 -0.00289 0.08424 0.02110 -0.09755 62 2S 0.02389 0.00457 -0.13402 -0.02166 0.15483 63 2PX 0.03091 -0.03698 -0.10951 -0.09467 0.01569 64 2PY -0.07053 -0.02626 0.24607 0.21600 -0.03584 65 2PZ -0.16541 -0.00466 0.13543 0.13761 -0.01163 66 3S 0.05620 0.03273 -0.95335 -0.10488 1.31597 67 3PX 0.01791 -0.09039 -0.19371 -0.23967 -0.03446 68 3PY -0.04092 -0.05734 0.43296 0.54679 0.07880 69 3PZ -0.06772 -0.00722 0.20753 0.31133 -0.10138 70 4XX 0.00500 0.01345 0.00270 0.00211 -0.01200 71 4YY 0.01102 -0.01345 -0.00275 0.01806 -0.01335 72 4ZZ -0.01467 -0.00065 0.01913 -0.00837 0.00309 73 4XY -0.00378 -0.01451 0.00234 -0.00998 0.00084 74 4XZ 0.00044 -0.00865 -0.00253 -0.00112 -0.00342 75 4YZ -0.00099 -0.00400 0.00495 0.00257 0.00779 76 10 H 1S 0.02599 -0.05620 -0.00870 0.01234 -0.04367 77 2S 0.02161 -0.08444 0.05411 -0.15269 -0.61986 78 3PX -0.00026 0.00242 -0.00068 -0.00428 -0.00233 79 3PY -0.00199 -0.00332 0.00495 0.00792 -0.00325 80 3PZ -0.00258 -0.00371 0.00054 0.00499 0.00061 81 11 H 1S 0.02603 0.05663 -0.00482 0.01232 -0.04366 82 2S 0.02163 0.08045 0.05970 -0.15274 -0.61980 83 3PX 0.00164 -0.00058 -0.00323 -0.00292 0.00397 84 3PY -0.00116 0.00376 0.00413 0.00852 -0.00049 85 3PZ -0.00257 0.00367 0.00079 0.00499 0.00061 86 12 H 1S -0.11473 -0.00211 0.06231 -0.02945 0.02784 87 2S -0.13853 -0.00748 0.22171 -0.40761 -0.36471 88 3PX 0.00096 -0.00122 -0.00307 -0.00368 -0.00147 89 3PY -0.00220 -0.00082 0.00687 0.00839 0.00336 90 3PZ 0.00172 -0.00014 0.00420 0.00152 -0.00470 91 13 S 1S -0.02047 0.00000 -0.00001 0.04594 -0.01029 92 2S 0.09366 -0.00001 0.00005 -0.19604 0.06658 93 2PX -0.00001 -0.16469 0.06552 0.00003 -0.00002 94 2PY 0.00002 -0.06553 -0.16469 -0.00003 0.00003 95 2PZ -0.22529 0.00000 0.00003 -0.10474 0.06755 96 3S -0.22312 0.00006 -0.00019 0.57651 -0.06252 97 3PX 0.00002 0.47287 -0.18813 -0.00008 0.00007 98 3PY -0.00005 0.18816 0.47288 0.00010 -0.00008 99 3PZ 0.60711 0.00001 -0.00008 0.32161 -0.21639 100 4S -0.20821 -0.00001 -0.00002 1.21210 -0.64762 101 4PX 0.00002 0.99185 -0.39475 -0.00018 0.00010 102 4PY -0.00001 0.39455 0.99212 0.00028 -0.00013 103 4PZ 0.25070 -0.00001 0.00011 0.73942 -0.24635 104 5XX 0.01327 -0.07805 0.06717 -0.02912 0.03671 105 5YY 0.01329 0.07805 -0.06713 -0.02923 0.03680 106 5ZZ -0.00443 0.00001 -0.00003 0.05959 -0.04776 107 5XY -0.00001 0.07754 0.09015 0.00006 -0.00004 108 5XZ 0.00000 -0.10666 0.04246 0.00001 0.00000 109 5YZ 0.00000 -0.04245 -0.10667 -0.00002 -0.00001 26 27 28 29 30 V V V V V Eigenvalues -- -0.05810 -0.05805 -0.05753 -0.02779 -0.02772 1 1 C 1S -0.00280 -0.00468 0.02064 0.06846 0.05216 2 2S -0.03062 -0.02512 -0.00457 -0.09227 -0.07042 3 2PX -0.15661 0.12990 -0.05059 0.16718 0.04824 4 2PY 0.04871 -0.13611 -0.10318 0.14723 0.17015 5 2PZ 0.02237 0.04087 -0.20160 0.02867 0.02155 6 3S 0.24296 0.24497 -0.36570 -1.21542 -0.92556 7 3PX -0.50820 0.70387 -0.20409 0.27296 0.27360 8 3PY 0.44260 -0.39755 -0.42737 0.43622 0.28351 9 3PZ 0.13163 0.17641 -0.60872 0.19387 0.14629 10 4XX -0.01386 0.02597 0.00127 0.00807 0.01678 11 4YY 0.02420 -0.01742 0.00023 0.01386 -0.00009 12 4ZZ -0.01873 -0.01712 0.01227 -0.00079 -0.00062 13 4XY -0.00435 0.00895 0.00819 -0.01006 -0.00385 14 4XZ -0.00217 0.00771 -0.00095 0.00322 0.00910 15 4YZ 0.00680 -0.00104 -0.00266 0.01114 0.00359 16 2 H 1S -0.05961 0.11415 -0.00544 0.02795 0.08577 17 2S -0.63921 0.90254 -0.30666 0.89006 0.68048 18 3PX 0.00015 -0.00214 -0.00005 -0.00529 -0.00276 19 3PY -0.00183 -0.00267 -0.00587 0.00817 0.00221 20 3PZ 0.00499 -0.00017 -0.00325 -0.00334 -0.00209 21 3 H 1S 0.10027 -0.07646 -0.02691 0.09006 0.00405 22 2S 0.73264 -0.73517 -0.49109 0.89332 0.67673 23 3PX -0.00280 -0.00072 -0.00546 0.00533 0.00822 24 3PY -0.00303 0.00030 -0.00142 -0.00260 -0.00201 25 3PZ 0.00039 0.00533 -0.00261 -0.00292 -0.00270 26 4 H 1S -0.06346 -0.05869 0.04861 -0.00780 -0.00591 27 2S -0.24399 -0.30776 0.91583 0.16591 0.12812 28 3PX -0.00369 0.00489 0.00258 0.00270 0.00433 29 3PY 0.00345 -0.00347 0.00236 0.00595 0.00287 30 3PZ -0.00062 -0.00102 0.00431 0.00232 0.00178 31 5 C 1S 0.00485 -0.00333 0.02058 -0.07939 0.03324 32 2S 0.03721 -0.01328 -0.00582 0.10707 -0.04484 33 2PX -0.06674 -0.01218 0.11233 0.25404 -0.09728 34 2PY -0.07686 -0.22696 -0.02948 0.00220 0.08301 35 2PZ -0.04125 0.03023 -0.20054 -0.03306 0.01431 36 3S -0.32284 0.14576 -0.35727 1.40909 -0.59007 37 3PX 0.05902 -0.17864 0.45149 0.58829 -0.25496 38 3PY -0.37124 -0.96927 -0.12413 -0.09022 -0.03281 39 3PZ -0.20262 0.11971 -0.60309 -0.22391 0.09537 40 4XX -0.00599 0.00869 0.00792 -0.00350 0.00359 41 4YY -0.00659 -0.00417 -0.00604 -0.02190 0.00710 42 4ZZ 0.02382 -0.00967 0.01157 0.00091 -0.00044 43 4XY 0.01224 0.03172 0.00069 0.00168 0.01013 44 4XZ 0.00490 -0.00302 0.00245 0.01225 -0.00594 45 4YZ -0.00367 -0.00812 -0.00093 -0.00391 -0.00544 46 6 H 1S -0.06912 -0.10610 -0.02419 -0.08820 -0.01862 47 2S -0.45550 -0.94248 -0.47165 -1.03422 0.43107 48 3PX -0.00381 -0.00114 0.00488 0.00267 -0.00355 49 3PY -0.00015 0.00069 0.00304 0.00737 -0.00576 50 3PZ -0.00226 0.00488 -0.00257 0.00350 -0.00185 51 7 H 1S 0.01708 0.12760 -0.00659 -0.04852 0.07612 52 2S 0.28486 1.06442 -0.32082 -1.03250 0.43685 53 3PX -0.00219 0.00280 0.00440 0.00228 0.00084 54 3PY 0.00123 0.00022 -0.00399 -0.01001 0.00106 55 3PZ -0.00474 -0.00186 -0.00308 0.00377 -0.00118 56 8 H 1S 0.08111 -0.03342 0.04623 0.00899 -0.00399 57 2S 0.36303 -0.20216 0.90619 -0.19353 0.07874 58 3PX 0.00018 -0.00072 -0.00349 0.00727 -0.00332 59 3PY -0.00275 -0.00730 -0.00018 -0.00167 -0.00172 60 3PZ 0.00107 -0.00072 0.00429 -0.00270 0.00112 61 9 C 1S -0.00012 0.00275 0.02099 0.01092 -0.08534 62 2S -0.00686 0.03907 0.00060 -0.01474 0.11505 63 2PX -0.22463 -0.00856 -0.03847 0.08506 -0.09990 64 2PY -0.08239 -0.08433 0.09808 -0.00037 0.25252 65 2PZ -0.00031 -0.01892 -0.20579 0.00414 -0.03513 66 3S 0.04465 -0.29518 -0.40324 -0.19363 1.51523 67 3PX -0.94723 -0.18509 -0.17479 -0.02563 -0.26436 68 3PY -0.41562 -0.02810 0.44355 -0.09977 0.58247 69 3PZ 0.01313 -0.13866 -0.63144 0.02930 -0.23951 70 4XX -0.02109 -0.00847 -0.00399 -0.00392 -0.02079 71 4YY 0.02340 -0.00480 0.00385 0.00738 -0.00655 72 4ZZ -0.00383 0.02339 0.01526 -0.00009 0.00099 73 4XY 0.02272 0.00654 -0.00577 0.00788 -0.00703 74 4XZ -0.00776 -0.00351 -0.00121 -0.00526 -0.00622 75 4YZ -0.00433 0.00414 0.00315 -0.00418 0.01210 76 10 H 1S 0.12705 -0.00370 -0.02163 0.06017 -0.06704 77 2S 1.05622 0.14396 -0.42731 0.14243 -1.11039 78 3PX -0.00085 0.00257 -0.00477 -0.00201 -0.01005 79 3PY 0.00269 -0.00253 0.00241 0.00085 -0.00109 80 3PZ -0.00303 -0.00391 -0.00330 -0.00014 0.00396 81 11 H 1S -0.11887 -0.04673 -0.01738 -0.04154 -0.08003 82 2S -1.05568 -0.22516 -0.39107 0.13963 -1.11147 83 3PX 0.00133 0.00060 0.00142 -0.00261 0.00718 84 3PY -0.00090 -0.00420 0.00520 -0.00365 0.00593 85 3PZ 0.00406 -0.00267 -0.00342 -0.00087 0.00388 86 12 H 1S -0.01278 0.07883 0.05875 -0.00109 0.00965 87 2S -0.03073 0.27011 0.95691 0.02861 -0.20950 88 3PX -0.00699 -0.00161 0.00147 -0.00162 -0.00347 89 3PY -0.00331 0.00030 -0.00300 -0.00182 0.00720 90 3PZ -0.00003 0.00062 0.00442 0.00038 -0.00290 91 13 S 1S 0.00040 -0.00110 0.01318 0.00000 0.00000 92 2S -0.00178 0.00483 -0.05752 -0.00001 -0.00001 93 2PX 0.02666 -0.00648 -0.00143 -0.06061 0.01786 94 2PY 0.00658 0.02660 0.00213 -0.01783 -0.06071 95 2PZ -0.00107 0.00290 -0.03416 0.00000 -0.00003 96 3S 0.00498 -0.01360 0.16455 0.00005 -0.00004 97 3PX -0.11021 0.02682 0.00589 0.20868 -0.06148 98 3PY -0.02720 -0.11000 -0.00874 0.06138 0.20900 99 3PZ 0.00278 -0.00757 0.08910 -0.00002 0.00011 100 4S 0.01429 -0.03856 0.45510 0.00000 0.00027 101 4PX 0.42461 -0.10325 -0.02216 -0.00551 0.00160 102 4PY 0.10467 0.42384 0.03301 -0.00184 -0.00448 103 4PZ 0.02045 -0.05548 0.65586 0.00017 -0.00026 104 5XX 0.07261 -0.04829 0.01969 0.01367 -0.00987 105 5YY -0.07105 0.04400 0.03216 -0.01364 0.00979 106 5ZZ -0.00151 0.00412 -0.04945 -0.00002 0.00007 107 5XY -0.05365 -0.08284 -0.00542 -0.01133 -0.01580 108 5XZ -0.08632 0.02103 0.00452 -0.04472 0.01328 109 5YZ -0.02135 -0.08609 -0.00670 -0.01324 -0.04485 31 32 33 34 35 V V V V V Eigenvalues -- -0.00502 -0.00485 0.01358 0.16087 0.17615 1 1 C 1S -0.02396 -0.03169 -0.00010 0.00427 0.01396 2 2S 0.04463 0.05906 0.00020 0.04661 -0.07141 3 2PX -0.07676 0.05546 -0.22381 0.07411 0.10447 4 2PY 0.05287 -0.04523 0.16480 0.10072 -0.06868 5 2PZ 0.18471 0.24497 0.00104 0.01278 -0.03872 6 3S 0.36409 0.48172 0.00169 -0.34899 0.09036 7 3PX -0.17350 0.19980 -0.61686 -0.04279 -0.13186 8 3PY 0.19318 -0.05905 0.45464 -0.05738 0.08510 9 3PZ 0.63432 0.84044 0.00309 -0.07996 0.00133 10 4XX 0.01296 0.00240 -0.01068 0.00947 0.01124 11 4YY -0.00129 0.01315 0.01067 -0.00131 0.00566 12 4ZZ -0.01713 -0.02276 -0.00001 0.00685 -0.01137 13 4XY 0.00261 -0.00189 -0.00378 -0.02015 0.02270 14 4XZ -0.00709 0.00435 -0.00667 -0.00245 -0.00838 15 4YZ 0.00426 -0.00446 0.00497 -0.00323 -0.01682 16 2 H 1S 0.02385 0.02457 -0.06894 0.03027 0.01832 17 2S -0.13499 0.35376 -0.89653 0.13180 0.30770 18 3PX -0.00130 -0.00123 0.00473 -0.00656 -0.01477 19 3PY -0.00092 0.00204 0.00358 0.00524 -0.01848 20 3PZ 0.00807 0.00487 0.00471 0.00462 0.00776 21 3 H 1S 0.01683 0.02953 0.06900 0.03040 -0.03971 22 2S 0.37388 -0.03380 0.89619 0.13227 -0.07798 23 3PX 0.00235 0.00022 -0.00204 0.00696 0.00377 24 3PY -0.00011 -0.00163 -0.00557 -0.00474 0.00820 25 3PZ 0.00247 0.00912 -0.00469 0.00458 0.00288 26 4 H 1S -0.08340 -0.11047 -0.00020 0.01446 -0.04482 27 2S -1.01394 -1.34482 -0.00301 -0.09736 0.11651 28 3PX -0.00615 0.00371 -0.00612 0.00763 0.00156 29 3PY 0.00358 -0.00396 0.00452 0.01039 -0.00785 30 3PZ -0.00486 -0.00648 0.00000 -0.00247 0.00352 31 5 C 1S -0.01539 0.03663 0.00004 0.00424 -0.03478 32 2S 0.02878 -0.06820 -0.00008 0.04681 0.17747 33 2PX 0.01330 0.00057 -0.03075 -0.12437 0.01584 34 2PY 0.10727 0.04642 -0.27622 0.01357 -0.01706 35 2PZ 0.11945 -0.28252 -0.00041 0.01286 0.09500 36 3S 0.23344 -0.55721 -0.00083 -0.34930 -0.22256 37 3PX -0.00242 0.09414 -0.08485 0.07121 -0.02227 38 3PY 0.29784 0.11633 -0.76124 -0.00769 0.02175 39 3PZ 0.41034 -0.96950 -0.00109 -0.07993 -0.00363 40 4XX 0.00570 -0.00820 0.00243 -0.01379 -0.06437 41 4YY 0.00191 -0.00969 -0.00244 0.02192 0.02233 42 4ZZ -0.01110 0.02623 0.00001 0.00689 0.02821 43 4XY 0.00968 0.00413 0.01258 0.00463 0.01252 44 4XZ 0.00151 -0.00074 -0.00094 0.00399 -0.04569 45 4YZ 0.00936 0.00410 -0.00826 -0.00043 0.00466 46 6 H 1S 0.00942 -0.03277 -0.06889 0.03036 0.02270 47 2S 0.37380 -0.05752 -0.89574 0.13152 -0.31034 48 3PX -0.00172 -0.00067 -0.00547 -0.00127 -0.02041 49 3PY -0.00146 0.00164 0.00229 -0.00831 0.00136 50 3PZ 0.00016 -0.00945 0.00468 0.00458 -0.01352 51 7 H 1S 0.01719 -0.02944 0.06895 0.03035 0.03007 52 2S -0.21580 -0.30838 0.89645 0.13204 -0.26329 53 3PX 0.00167 0.00027 0.00583 0.00061 -0.01620 54 3PY -0.00020 -0.00230 0.00104 0.00839 0.00304 55 3PZ 0.00664 -0.00669 -0.00471 0.00459 -0.01291 56 8 H 1S -0.05395 0.12750 0.00008 0.01458 0.11141 57 2S -0.65550 1.55126 0.00152 -0.09764 -0.28808 58 3PX 0.00137 -0.00077 -0.00085 -0.01282 -0.01334 59 3PY 0.00806 0.00357 -0.00755 0.00142 0.00075 60 3PZ -0.00315 0.00746 0.00000 -0.00247 -0.00875 61 9 C 1S 0.03942 -0.00496 0.00001 0.00433 0.02080 62 2S -0.07346 0.00915 -0.00002 0.04622 -0.10626 63 2PX 0.01483 0.10596 0.25462 0.05034 0.10465 64 2PY 0.00199 0.04748 0.11148 -0.11435 0.03454 65 2PZ -0.30473 0.03774 0.00005 0.01253 -0.05673 66 3S -0.59907 0.07588 -0.00010 -0.34836 0.13415 67 3PX 0.00079 0.29410 0.70294 -0.02874 -0.13194 68 3PY 0.09706 0.11797 0.30755 0.06539 -0.04193 69 3PZ -1.04569 0.12939 0.00025 -0.07994 0.00243 70 4XX -0.01047 -0.00569 0.00820 0.01645 -0.00009 71 4YY -0.00884 0.00804 -0.00821 -0.00822 0.02523 72 4ZZ 0.02827 -0.00349 0.00000 0.00679 -0.01688 73 4XY 0.00092 0.00728 -0.00875 0.01543 -0.02858 74 4XZ 0.00165 0.00925 0.00766 -0.00165 -0.00845 75 4YZ -0.00065 0.00425 0.00332 0.00380 0.02631 76 10 H 1S -0.03317 0.00854 -0.06906 0.03029 -0.04132 77 2S -0.23821 -0.29233 -0.89679 0.13225 0.00224 78 3PX -0.00201 -0.00131 0.00076 0.00781 -0.00043 79 3PY -0.00082 0.00136 -0.00588 0.00309 -0.00370 80 3PZ -0.00825 0.00457 0.00470 0.00463 0.00575 81 11 H 1S -0.03416 -0.00044 0.06914 0.03032 0.00955 82 2S -0.15998 0.33876 0.89731 0.13287 0.34048 83 3PX 0.00195 -0.00035 -0.00380 -0.00759 -0.01067 84 3PY 0.00045 -0.00203 0.00455 -0.00361 0.02293 85 3PZ -0.00912 -0.00240 -0.00471 0.00462 0.01005 86 12 H 1S 0.13729 -0.01701 -0.00002 0.01420 -0.06667 87 2S 1.67245 -0.20740 0.00006 -0.09682 0.17241 88 3PX 0.00149 0.00796 0.00698 0.00517 0.00152 89 3PY -0.00072 0.00367 0.00305 -0.01177 0.00942 90 3PZ 0.00803 -0.00099 0.00000 -0.00244 0.00524 91 13 S 1S 0.00000 0.00000 -0.00003 0.02382 -0.00002 92 2S -0.00001 0.00000 0.00006 -0.04040 0.00007 93 2PX -0.01172 0.03995 0.00011 0.00030 0.24483 94 2PY 0.03974 0.01177 0.00007 -0.00033 -0.05568 95 2PZ -0.00001 0.00000 -0.00002 0.25841 -0.00039 96 3S -0.00013 0.00004 -0.00049 0.51307 -0.00034 97 3PX 0.03685 -0.12567 -0.00034 -0.00128 -1.06313 98 3PY -0.12496 -0.03702 -0.00021 0.00141 0.24177 99 3PZ 0.00002 0.00001 0.00013 -1.06307 0.00160 100 4S 0.00038 -0.00008 0.00018 -0.35951 -0.00031 101 4PX 0.11066 -0.37290 -0.00082 0.00207 1.66455 102 4PY -0.37282 -0.11066 -0.00059 -0.00229 -0.37822 103 4PZ 0.00033 -0.00009 -0.00077 1.40248 -0.00230 104 5XX -0.03825 0.05325 -0.00008 0.08166 -0.06313 105 5YY 0.03823 -0.05324 -0.00015 0.08174 0.06304 106 5ZZ 0.00000 0.00000 0.00018 -0.12140 0.00011 107 5XY -0.06148 -0.04414 -0.00006 -0.00003 0.00792 108 5XZ 0.01126 -0.03720 -0.00002 -0.00020 -0.15347 109 5YZ -0.03728 -0.01124 -0.00001 0.00024 0.03489 36 37 38 39 40 V V V V V Eigenvalues -- 0.17617 0.23367 0.23370 0.25275 0.37267 1 1 C 1S 0.03210 -0.00712 0.01453 -0.00612 -0.00221 2 2S -0.16376 -0.00329 0.00651 -0.00864 0.11391 3 2PX -0.03406 -0.42826 -0.03138 -0.17769 0.26562 4 2PY 0.04538 0.16753 0.32465 -0.24080 0.36068 5 2PZ -0.08741 -0.11896 0.24344 -0.16304 -0.27615 6 3S 0.20546 0.12953 -0.26325 0.02203 -0.58456 7 3PX 0.04143 0.52693 0.02500 0.12402 -0.72044 8 3PY -0.05862 -0.19390 -0.41354 0.16691 -0.97903 9 3PZ 0.00351 0.06680 -0.13711 0.36798 0.63173 10 4XX 0.00352 0.04799 0.01584 0.01587 0.01101 11 4YY 0.03527 -0.04549 -0.02061 0.00665 0.02058 12 4ZZ -0.02602 -0.01445 0.02914 -0.05024 -0.01163 13 4XY 0.04418 0.00894 0.02248 -0.01680 0.01783 14 4XZ -0.02627 0.01657 -0.00546 0.02978 -0.00313 15 4YZ -0.03326 -0.00099 -0.01909 0.04068 -0.00413 16 2 H 1S -0.03723 0.23748 0.04298 0.12041 -0.06701 17 2S 0.18081 -0.19318 0.08701 -0.13882 -0.19323 18 3PX -0.00460 0.02252 -0.00576 0.00912 -0.00294 19 3PY -0.00894 -0.00375 -0.00418 0.00174 -0.00004 20 3PZ 0.01111 0.00646 -0.00018 0.00551 0.00144 21 3 H 1S -0.01151 -0.17855 -0.16240 0.12024 -0.06692 22 2S 0.34861 0.05015 0.20576 -0.13891 -0.19335 23 3PX -0.01460 0.00796 0.00674 -0.00102 0.00085 24 3PY -0.01919 -0.00718 -0.02023 0.00924 -0.00277 25 3PZ 0.01326 -0.00382 -0.00530 0.00554 0.00143 26 4 H 1S -0.10279 -0.05166 0.10455 -0.21906 -0.17748 27 2S 0.26553 0.05514 -0.11250 -0.15922 -0.24952 28 3PX -0.00937 0.00604 0.00243 0.01300 0.00584 29 3PY -0.00839 -0.00399 -0.00265 0.01761 0.00795 30 3PZ 0.00807 0.00623 -0.01267 0.00185 0.00689 31 5 C 1S -0.00393 -0.00898 -0.01345 -0.00613 -0.00221 32 2S 0.02022 -0.00411 -0.00600 -0.00863 0.11390 33 2PX 0.01664 0.19455 0.19296 0.29771 -0.44515 34 2PY 0.13422 0.39214 -0.29809 -0.03269 0.04940 35 2PZ 0.01097 -0.15048 -0.22513 -0.16336 -0.27621 36 3S -0.02590 0.16320 0.24357 0.02222 -0.58456 37 3PX -0.02119 -0.25070 -0.25601 -0.20709 1.20800 38 3PY -0.16835 -0.47476 0.36476 0.02245 -0.13419 39 3PZ -0.00048 0.08434 0.12660 0.36818 0.63175 40 4XX -0.00936 0.00308 -0.01610 -0.00362 0.03157 41 4YY 0.00460 -0.00009 0.02053 0.02617 0.00002 42 4ZZ 0.00322 -0.01807 -0.02699 -0.05028 -0.01162 43 4XY -0.00915 0.05106 -0.02975 0.00393 -0.00406 44 4XZ -0.00481 -0.01278 -0.01614 -0.05013 0.00515 45 4YZ 0.00406 -0.01158 0.01053 0.00559 -0.00055 46 6 H 1S 0.03459 -0.15582 0.18444 0.12024 -0.06700 47 2S 0.17658 0.02210 -0.21053 -0.13892 -0.19333 48 3PX 0.01524 -0.00152 -0.01019 -0.00610 0.00147 49 3PY -0.00333 -0.00817 0.01993 0.00702 -0.00251 50 3PZ 0.00115 -0.00309 0.00571 0.00553 0.00144 51 7 H 1S -0.02851 0.22964 -0.07383 0.12058 -0.06689 52 2S -0.24131 -0.20304 -0.06017 -0.13909 -0.19323 53 3PX -0.01972 -0.01334 -0.00522 -0.00749 0.00200 54 3PY 0.00081 -0.01909 0.00113 -0.00554 0.00213 55 3PZ -0.00415 0.00645 -0.00068 0.00553 0.00144 56 8 H 1S 0.01270 -0.06471 -0.09672 -0.21917 -0.17745 57 2S -0.03297 0.06990 0.10418 -0.15906 -0.24949 58 3PX -0.00082 -0.00115 -0.00015 -0.02176 -0.00980 59 3PY 0.00653 -0.00659 0.00453 0.00240 0.00109 60 3PZ -0.00100 0.00786 0.01173 0.00186 0.00690 61 9 C 1S -0.02815 0.01615 -0.00107 -0.00611 -0.00220 62 2S 0.14367 0.00732 -0.00047 -0.00870 0.11389 63 2PX 0.06853 0.07829 -0.45930 -0.12024 0.17960 64 2PY 0.04551 -0.26058 -0.18183 0.27370 -0.40994 65 2PZ 0.07687 0.27054 -0.01800 -0.16240 -0.27556 66 3S -0.18095 -0.29325 0.01944 0.02195 -0.58442 67 3PX -0.08517 -0.10556 0.55852 0.08358 -0.48753 68 3PY -0.05909 0.34000 0.21938 -0.19003 1.11271 69 3PZ -0.00321 -0.15270 0.00997 0.36752 0.63086 70 4XX 0.01158 -0.01012 0.03922 0.02160 0.00484 71 4YY -0.04562 0.00464 -0.03888 0.00089 0.02671 72 4ZZ 0.02283 0.03256 -0.00211 -0.05020 -0.01159 73 4XY 0.02642 -0.01515 -0.04008 0.01290 -0.01371 74 4XZ 0.01684 -0.00735 0.01475 0.02025 -0.00206 75 4YZ -0.03324 0.01934 0.00500 -0.04613 0.00473 76 10 H 1S 0.00265 -0.08191 -0.22719 0.12004 -0.06691 77 2S -0.35687 0.17178 0.12430 -0.13851 -0.19320 78 3PX 0.01020 0.00662 0.01289 -0.00302 0.00144 79 3PY -0.02333 0.01491 0.01178 -0.00875 0.00256 80 3PZ -0.01228 -0.00342 -0.00553 0.00551 0.00144 81 11 H 1S 0.04028 -0.05121 0.23578 0.12039 -0.06682 82 2S -0.10698 0.15372 -0.14591 -0.13875 -0.19322 83 3PX 0.00013 -0.01301 0.01928 0.00851 -0.00285 84 3PY -0.00474 0.00539 0.00078 -0.00371 0.00067 85 3PZ -0.00911 -0.00267 0.00594 0.00552 0.00143 86 12 H 1S 0.09018 0.11684 -0.00760 -0.21888 -0.17727 87 2S -0.23322 -0.12483 0.00848 -0.15958 -0.24950 88 3PX 0.00786 0.00017 0.00736 0.00878 0.00396 89 3PY -0.00838 0.00096 0.00319 -0.02004 -0.00905 90 3PZ -0.00708 -0.01407 0.00094 0.00180 0.00685 91 13 S 1S 0.00001 0.00003 0.00001 -0.01759 -0.02820 92 2S -0.00005 0.00002 0.00001 -0.03540 -0.01107 93 2PX 0.05564 0.01801 0.03480 0.00006 0.00002 94 2PY 0.24485 -0.03459 0.01804 -0.00008 -0.00005 95 2PZ 0.00028 -0.00009 -0.00003 0.08659 0.04552 96 3S 0.00014 0.00071 0.00021 -0.55112 -0.82440 97 3PX -0.24162 -0.08161 -0.15766 -0.00025 -0.00008 98 3PY -1.06323 0.15673 -0.08174 0.00030 0.00016 99 3PZ -0.00116 0.00039 0.00014 -0.38992 -0.10820 100 4S 0.00036 -0.00098 -0.00032 1.02924 3.64214 101 4PX 0.37851 -0.09087 -0.17396 -0.00011 0.00024 102 4PY 1.66429 0.17531 -0.09065 -0.00001 -0.00067 103 4PZ 0.00170 -0.00005 -0.00004 0.36527 1.16694 104 5XX 0.00694 -0.14833 -0.14119 -0.23295 -0.04450 105 5YY -0.00690 0.14886 0.14139 -0.23225 -0.04429 106 5ZZ -0.00007 -0.00036 -0.00013 0.29894 0.12403 107 5XY 0.07289 -0.16300 0.17165 -0.00019 -0.00008 108 5XZ -0.03492 0.05489 0.10562 0.00020 0.00011 109 5YZ -0.15348 -0.10574 0.05490 -0.00024 -0.00022 41 42 43 44 45 V V V V V Eigenvalues -- 0.39643 0.39644 0.45544 0.48790 0.48801 1 1 C 1S 0.00826 0.01225 0.01936 0.01451 0.01968 2 2S -0.06007 -0.08907 0.01450 0.05263 0.07118 3 2PX -0.18642 -0.20381 0.00066 0.20615 -0.26609 4 2PY -0.18260 -0.32522 -0.00100 -0.26542 0.04140 5 2PZ 0.23020 0.34035 0.36628 -0.26305 -0.35656 6 3S 0.11320 0.16889 -1.07933 -0.36994 -0.50262 7 3PX 0.51015 0.52485 -0.76204 -0.54355 0.81378 8 3PY 0.46716 0.86705 -1.03164 0.81266 -0.04073 9 3PZ -0.57380 -0.84950 -0.65412 0.63588 0.86249 10 4XX -0.01622 -0.01138 -0.01520 0.04385 0.02362 11 4YY -0.01799 -0.03935 -0.01066 -0.01236 0.01946 12 4ZZ 0.01598 0.02377 -0.00421 -0.00814 -0.01154 13 4XY -0.02702 -0.03567 0.00890 -0.03399 -0.05949 14 4XZ 0.01835 0.01969 0.03457 -0.04152 0.04483 15 4YZ 0.01772 0.03152 0.04682 0.04515 -0.01340 16 2 H 1S 0.07306 0.14869 -0.09283 0.06986 0.32351 17 2S 0.08839 0.27529 -0.44387 -0.17853 0.41022 18 3PX 0.00519 -0.00883 -0.00250 -0.02324 0.02111 19 3PY 0.01053 -0.00567 -0.00757 0.02186 0.02000 20 3PZ -0.01234 -0.00181 -0.01895 0.01865 0.00194 21 3 H 1S 0.11011 0.12361 -0.09296 0.28839 0.16247 22 2S 0.22129 0.18564 -0.44378 0.44486 -0.04833 23 3PX -0.00584 0.00687 -0.00654 0.00401 0.03042 24 3PY -0.01245 0.00375 -0.00452 0.02958 -0.00723 25 3PZ 0.00286 -0.01210 -0.01887 -0.00369 0.01837 26 4 H 1S 0.16608 0.24624 0.04243 -0.01816 -0.02550 27 2S 0.19237 0.28540 0.15069 -0.19711 -0.26891 28 3PX 0.00655 0.00650 0.01898 -0.01978 0.02104 29 3PY 0.00584 0.01092 0.02593 0.02104 -0.00677 30 3PZ -0.00785 -0.01154 -0.03644 0.02806 0.03802 31 5 C 1S 0.00649 -0.01329 0.01935 0.00984 -0.02238 32 2S -0.04701 0.09657 0.01454 0.03563 -0.08109 33 2PX 0.20587 -0.40978 0.00031 0.02079 -0.15839 34 2PY 0.02320 0.06779 0.00001 -0.37275 -0.14499 35 2PZ 0.18022 -0.36935 0.36605 -0.17722 0.40605 36 3S 0.08806 -0.18263 -1.07945 -0.25001 0.57168 37 3PX -0.54497 1.07882 1.27509 -0.10834 0.55948 38 3PY -0.08642 -0.19094 -0.14181 1.06572 0.40012 39 3PZ -0.44920 0.92168 -0.65340 0.42805 -0.98241 40 4XX -0.03220 0.06235 -0.00507 -0.00888 0.03273 41 4YY 0.00540 -0.00733 -0.02077 0.03030 -0.08163 42 4ZZ 0.01252 -0.02577 -0.00423 -0.00558 0.01298 43 4XY -0.00298 -0.01291 -0.00200 0.02943 -0.00416 44 4XZ -0.02009 0.03976 -0.05782 -0.00043 0.02114 45 4YZ -0.00242 -0.00664 0.00638 0.06881 0.02775 46 6 H 1S 0.09204 -0.13754 -0.09310 0.24575 -0.22197 47 2S 0.19337 -0.21433 -0.44424 0.44473 -0.05050 48 3PX 0.01399 0.00550 0.00777 -0.02046 0.02031 49 3PY -0.00378 0.00307 0.00168 0.02266 0.02282 50 3PZ 0.00455 0.01159 -0.01889 -0.00769 -0.01713 51 7 H 1S 0.05195 -0.15738 -0.09279 -0.00296 -0.33104 52 2S 0.04946 -0.28478 -0.44357 -0.26433 -0.36116 53 3PX -0.01260 -0.00850 0.00722 0.00611 0.02839 54 3PY 0.00293 -0.00306 -0.00336 0.03158 -0.00513 55 3PZ -0.01194 0.00355 -0.01890 0.01772 -0.00602 56 8 H 1S 0.13006 -0.26709 0.04224 -0.01202 0.02895 57 2S 0.15067 -0.30949 0.15038 -0.13253 0.30592 58 3PX -0.00691 0.01354 -0.03193 0.00005 0.00951 59 3PY -0.00122 -0.00247 0.00354 0.03252 0.01323 60 3PZ -0.00614 0.01254 -0.03643 0.01893 -0.04329 61 9 C 1S -0.01471 0.00102 0.01939 -0.02428 0.00269 62 2S 0.10745 -0.00755 0.01438 -0.08768 0.00975 63 2PX 0.18821 0.03314 -0.00045 0.02115 -0.37257 64 2PY -0.42029 0.04957 0.00021 -0.15901 -0.14439 65 2PZ -0.41014 0.02870 0.36681 0.44041 -0.04954 66 3S -0.20472 0.01484 -1.07901 0.62022 -0.06934 67 3PX -0.49854 -0.11334 -0.51397 -0.10692 1.06455 68 3PY 1.10844 -0.14247 1.17479 0.55953 0.39932 69 3PZ 1.02334 -0.07180 -0.65586 -1.06454 0.12010 70 4XX 0.00350 0.00518 -0.01839 -0.06985 -0.00886 71 4YY 0.05756 -0.00946 -0.00746 0.01694 0.01470 72 4ZZ -0.02855 0.00201 -0.00417 0.01404 -0.00155 73 4XY -0.03471 -0.00340 -0.00683 -0.05012 0.02326 74 4XZ -0.01823 -0.00342 0.02338 -0.00033 0.06873 75 4YZ 0.04069 -0.00489 -0.05337 0.02117 0.02780 76 10 H 1S -0.16511 -0.01107 -0.09290 -0.31461 -0.10142 77 2S -0.28307 -0.06066 -0.44394 -0.26579 -0.35941 78 3PX -0.00282 0.00593 -0.00534 -0.02115 0.02306 79 3PY -0.00419 -0.01370 0.00594 0.01992 0.02207 80 3PZ 0.00774 -0.00975 -0.01894 -0.01099 0.01522 81 11 H 1S -0.16215 0.03372 -0.09272 -0.28465 0.16791 82 2S -0.27200 0.09950 -0.44353 -0.18038 0.40898 83 3PX 0.00409 -0.00668 -0.00071 0.00671 0.03118 84 3PY 0.00113 0.01364 0.00797 0.02878 -0.00448 85 3PZ 0.00903 0.00857 -0.01892 -0.01406 -0.01236 86 12 H 1S -0.29630 0.02080 0.04289 0.03114 -0.00373 87 2S -0.34371 0.02413 0.15140 0.33127 -0.03758 88 3PX -0.00625 -0.00158 0.01293 0.00007 0.03250 89 3PY 0.01386 -0.00184 -0.02945 0.00953 0.01319 90 3PZ 0.01393 -0.00097 -0.03646 -0.04697 0.00526 91 13 S 1S -0.00005 0.00001 -0.04986 0.00005 -0.00002 92 2S -0.00009 0.00004 -0.12880 0.00005 -0.00002 93 2PX -0.03727 0.10430 0.00008 -0.00944 0.03008 94 2PY 0.10428 0.03727 -0.00012 0.03014 0.00942 95 2PZ 0.00010 -0.00003 0.04994 -0.00005 0.00002 96 3S -0.00163 0.00048 -1.72094 0.00160 -0.00056 97 3PX 0.12529 -0.35076 -0.00036 0.03283 -0.10452 98 3PY -0.35067 -0.12533 0.00054 -0.10472 -0.03281 99 3PZ -0.00042 0.00014 -0.32382 0.00030 -0.00012 100 4S 0.00591 -0.00157 5.15630 -0.00404 0.00149 101 4PX -0.55200 1.54556 0.00149 0.18881 -0.61203 102 4PY 1.54593 0.55182 -0.00192 -0.61030 -0.18933 103 4PZ 0.00265 -0.00083 2.67249 -0.00163 0.00064 104 5XX -0.06909 0.08606 -0.13627 -0.15678 0.21246 105 5YY 0.06856 -0.08590 -0.13641 0.15642 -0.21242 106 5ZZ 0.00033 -0.00006 -0.03167 0.00055 -0.00011 107 5XY -0.09933 -0.07946 0.00007 -0.24553 -0.18066 108 5XZ -0.08405 0.23491 0.00005 0.01631 -0.05168 109 5YZ 0.23483 0.08404 -0.00001 -0.05187 -0.01627 46 47 48 49 50 V V V V V Eigenvalues -- 0.56393 0.58597 0.59299 0.59317 0.65038 1 1 C 1S 0.01809 0.00012 -0.00160 -0.00131 0.00367 2 2S 0.12013 -0.00002 0.02010 0.01594 0.14503 3 2PX 0.16189 -0.30751 0.02047 0.11992 -0.38199 4 2PY 0.21568 0.22459 0.14153 0.03483 -0.07880 5 2PZ 0.16297 -0.00196 0.14861 0.11797 -0.18665 6 3S -0.24166 -0.00240 0.05489 0.04327 -0.45814 7 3PX -0.09226 0.93699 -0.01217 -0.33900 0.64555 8 3PY -0.11481 -0.68490 -0.37420 -0.05322 0.15716 9 3PZ -0.53469 0.00829 -0.65117 -0.51635 0.43902 10 4XX 0.03309 0.03879 -0.06430 0.04270 -0.10741 11 4YY 0.03502 -0.03831 0.05753 -0.04840 0.02196 12 4ZZ -0.00878 -0.00035 0.01061 0.00864 0.09483 13 4XY 0.00379 0.01244 0.04230 0.06746 0.03121 14 4XZ 0.04967 0.07149 0.07611 -0.01457 -0.07841 15 4YZ 0.06788 -0.05393 0.02504 0.07474 -0.00408 16 2 H 1S 0.24585 0.30755 -0.09346 -0.02700 -0.42276 17 2S -0.20035 0.23214 0.02617 -0.34541 1.06016 18 3PX -0.02378 0.02497 0.00920 -0.00660 0.05392 19 3PY -0.00179 -0.01534 -0.02983 -0.01773 -0.00777 20 3PZ -0.02329 -0.01605 -0.04210 -0.01881 0.01856 21 3 H 1S 0.24727 -0.30348 -0.05375 -0.09083 0.03957 22 2S -0.19732 -0.22794 -0.33702 0.09944 0.10198 23 3PX 0.00515 0.02313 -0.02118 -0.02670 -0.02183 24 3PY -0.02289 -0.01918 -0.01175 0.00234 -0.00420 25 3PZ -0.02340 0.01700 -0.02754 -0.03632 -0.01634 26 4 H 1S 0.11299 -0.00244 0.18858 0.14916 0.24313 27 2S 0.44472 -0.00413 0.27911 0.22223 -0.51182 28 3PX 0.00691 0.04696 0.02013 -0.01938 -0.02480 29 3PY 0.00968 -0.03472 -0.00977 0.01817 -0.00167 30 3PZ -0.00908 0.00013 -0.00933 -0.00736 0.02921 31 5 C 1S 0.01807 0.00010 0.00190 -0.00078 -0.00403 32 2S 0.12009 0.00064 -0.02390 0.00950 -0.15991 33 2PX -0.26776 -0.04505 0.14366 -0.06923 -0.33966 34 2PY 0.03198 -0.37743 -0.05853 -0.08795 -0.15646 35 2PZ 0.16316 0.00270 -0.17636 0.07019 0.20633 36 3S -0.24146 -0.00127 -0.06503 0.02533 0.50516 37 3PX 0.14571 0.13404 -0.34847 0.17772 0.59421 38 3PY -0.02296 1.15036 0.17295 0.28319 0.25101 39 3PZ -0.53496 -0.01103 0.77269 -0.30634 -0.48512 40 4XX 0.03746 -0.00802 -0.05128 0.03851 0.00747 41 4YY 0.03065 0.00826 0.05948 -0.04171 0.08674 42 4ZZ -0.00881 0.00008 -0.01276 0.00493 -0.10450 43 4XY -0.00069 -0.04589 0.04733 0.07422 0.05737 44 4XZ -0.08362 0.00833 0.07996 -0.02298 -0.05976 45 4YZ 0.00884 0.08861 0.01947 0.07082 -0.03892 46 6 H 1S 0.24494 0.30609 0.07778 -0.06862 0.04010 47 2S -0.20083 0.22401 0.29301 0.19377 -0.28676 48 3PX 0.01341 0.00157 -0.02674 0.00908 -0.01286 49 3PY -0.01967 0.02967 -0.01339 0.01826 -0.02134 50 3PZ -0.02328 -0.01703 0.03683 -0.02698 0.01173 51 7 H 1S 0.24788 -0.30524 0.09719 -0.00092 0.38309 52 2S -0.19703 -0.23201 0.07525 -0.34064 -0.99640 53 3PX 0.01730 0.00566 -0.02007 0.01229 0.02583 54 3PY 0.01592 0.02892 0.02794 0.00120 0.04441 55 3PZ -0.02341 0.01583 0.04574 -0.00573 -0.01424 56 8 H 1S 0.11281 0.00307 -0.22373 0.08805 -0.26832 57 2S 0.44488 0.00599 -0.33162 0.13210 0.56492 58 3PX -0.01184 0.00623 0.00625 0.00166 -0.01918 59 3PY 0.00102 0.05781 0.01287 0.03208 -0.01208 60 3PZ -0.00911 -0.00015 0.01104 -0.00443 -0.03220 61 9 C 1S 0.01818 0.00011 -0.00030 0.00207 0.00037 62 2S 0.12026 0.00049 0.00370 -0.02524 0.01516 63 2PX 0.10597 0.35137 -0.07680 -0.07477 -0.42808 64 2PY -0.24760 0.15181 -0.05897 0.14046 -0.15445 65 2PZ 0.16200 0.00153 0.02752 -0.18754 -0.01951 66 3S -0.24296 -0.00157 0.01044 -0.06958 -0.04790 67 3PX -0.05253 -1.07093 0.24974 0.19118 0.70193 68 3PY 0.13608 -0.46522 0.17149 -0.34104 0.24968 69 3PZ -0.53265 -0.00618 -0.12124 0.82201 0.04561 70 4XX 0.03197 -0.02840 -0.06409 0.04150 -0.07629 71 4YY 0.03627 0.02869 0.06268 -0.03271 0.06741 72 4ZZ -0.00873 -0.00003 0.00213 -0.01349 0.00984 73 4XY -0.00283 0.02998 0.05190 0.06604 0.06915 74 4XZ 0.03411 -0.08303 0.06922 -0.02400 -0.09925 75 4YZ -0.07690 -0.03728 0.01712 0.07942 -0.03782 76 10 H 1S 0.24611 0.30593 0.02900 0.10125 0.38167 77 2S -0.19999 0.23324 -0.30948 0.15566 -0.77365 78 3PX 0.01041 -0.02654 0.00442 0.03190 0.00873 79 3PY 0.02142 -0.01377 0.00901 -0.01357 0.04335 80 3PZ -0.02325 -0.01711 0.00444 0.04547 -0.03034 81 11 H 1S 0.24852 -0.30431 -0.05675 0.08568 -0.42193 82 2S -0.19639 -0.23795 0.25235 0.23654 0.89470 83 3PX -0.02245 -0.02824 0.01265 -0.00865 0.04423 84 3PY 0.00692 -0.00986 0.00670 -0.03218 -0.02122 85 3PZ -0.02338 0.01646 -0.01740 0.04245 0.03054 86 12 H 1S 0.11331 0.00167 0.03541 -0.23784 0.02545 87 2S 0.44394 0.00339 0.05185 -0.35296 -0.05321 88 3PX 0.00502 -0.05407 0.03041 0.00212 -0.03087 89 3PY -0.01082 -0.02380 0.01252 0.00646 -0.01169 90 3PZ -0.00895 -0.00008 -0.00169 0.01174 0.00302 91 13 S 1S 0.01772 0.00004 0.00000 -0.00001 0.00000 92 2S -0.00529 -0.00016 0.00000 -0.00002 -0.00001 93 2PX 0.00006 0.00006 -0.00423 0.00122 0.01622 94 2PY -0.00008 0.00005 -0.00119 -0.00434 0.00551 95 2PZ -0.02026 -0.00006 0.00000 0.00000 0.00000 96 3S 0.47348 0.00055 0.00005 -0.00045 -0.00017 97 3PX -0.00023 0.00003 -0.01122 0.00272 -0.08660 98 3PY 0.00029 0.00006 -0.00291 -0.01060 -0.02943 99 3PZ 0.13237 0.00036 -0.00001 -0.00005 0.00000 100 4S -0.67788 0.00209 -0.00004 0.00079 0.00068 101 4PX 0.00004 -0.00130 0.19706 -0.05239 0.10645 102 4PY 0.00012 -0.00123 0.05267 0.19595 0.03619 103 4PZ -0.09298 0.00225 -0.00003 0.00036 0.00033 104 5XX -0.32351 -0.00631 0.43444 -0.29668 -0.18042 105 5YY -0.32372 0.00265 -0.43463 0.29721 0.18025 106 5ZZ 0.68832 0.00356 0.00019 -0.00059 0.00016 107 5XY -0.00001 0.00829 -0.34279 -0.50171 0.16181 108 5XZ 0.00016 0.00725 -0.58126 0.15927 -0.10949 109 5YZ -0.00034 0.00589 -0.15913 -0.58162 -0.03678 51 52 53 54 55 V V V V V Eigenvalues -- 0.65041 0.65519 0.66937 0.71066 0.71071 1 1 C 1S 0.00254 0.01662 0.00000 -0.00868 -0.01063 2 2S 0.10034 -0.22921 -0.00032 -0.17760 -0.21471 3 2PX 0.18021 -0.04551 -0.41053 0.03276 0.25065 4 2PY -0.38429 -0.06013 0.30373 0.26233 0.16575 5 2PZ -0.13129 -0.34548 0.00159 -0.29690 -0.36034 6 3S -0.31739 0.21170 0.00122 0.79765 0.96965 7 3PX -0.27967 -0.07241 0.94697 0.14580 -0.41767 8 3PY 0.64855 -0.10087 -0.69946 -0.41458 -0.06802 9 3PZ 0.30778 0.46225 -0.00383 0.44835 0.54385 10 4XX 0.03448 -0.07538 -0.11381 -0.06537 -0.05822 11 4YY -0.09393 -0.05819 0.11376 -0.05332 -0.08563 12 4ZZ 0.06586 0.12736 0.00004 0.09998 0.12117 13 4XY 0.06064 0.03163 -0.04080 -0.02013 -0.01709 14 4XZ 0.04981 0.03170 -0.04543 0.01759 0.02721 15 4YZ -0.08014 0.04246 0.03385 0.02993 0.03211 16 2 H 1S 0.19712 -0.10854 -0.34038 -0.04293 -0.03901 17 2S -0.28091 0.11708 1.06331 0.14692 -0.19781 18 3PX -0.01729 0.01807 0.05038 0.01464 -0.00771 19 3PY -0.02072 -0.01307 0.00533 -0.00701 -0.00546 20 3PZ -0.02432 -0.03244 0.01568 -0.02324 -0.02140 21 3 H 1S -0.46474 -0.10734 0.34160 -0.02820 -0.04571 22 2S 1.09196 0.11487 -1.06621 -0.22465 0.09969 23 3PX -0.01683 -0.01796 0.00995 -0.00086 -0.01139 24 3PY 0.05393 0.01336 -0.04977 -0.01113 0.00976 25 3PZ 0.02593 -0.03240 -0.01585 -0.01686 -0.02708 26 4 H 1S 0.17009 0.54226 -0.00023 0.39353 0.47678 27 2S -0.35785 -0.91372 0.00151 -0.93369 -1.13160 28 3PX 0.01524 0.00643 -0.01355 0.01155 0.01250 29 3PY -0.02514 0.00864 0.00993 0.01417 0.01849 30 3PZ 0.02034 0.06207 -0.00003 0.03823 0.04628 31 5 C 1S 0.00189 0.01661 -0.00001 -0.00474 0.01289 32 2S 0.07442 -0.22918 0.00054 -0.09799 0.26113 33 2PX 0.10358 0.07498 -0.05614 -0.10866 0.34685 34 2PY -0.42597 -0.00829 -0.50775 0.16914 0.01936 35 2PZ -0.09720 -0.34563 0.00030 -0.16409 0.43665 36 3S -0.23520 0.21162 -0.00132 0.43906 -1.17785 37 3PX -0.18818 0.12330 0.12953 0.08640 -0.38349 38 3PY 0.69852 -0.01380 1.17026 -0.45255 -0.12262 39 3PZ 0.22817 0.46243 -0.00030 0.24840 -0.65840 40 4XX 0.01907 -0.03873 0.02620 -0.04361 0.10781 41 4YY -0.06322 -0.09489 -0.02595 -0.02189 0.06663 42 4ZZ 0.04895 0.12741 -0.00022 0.05523 -0.14688 43 4XY 0.08989 -0.00708 0.13428 -0.01290 -0.01102 44 4XZ 0.01508 -0.05269 -0.00616 -0.01833 0.05089 45 4YZ -0.09881 0.00569 -0.05634 0.00668 -0.00421 46 6 H 1S -0.46450 -0.10849 -0.34107 -0.01115 0.05281 47 2S 1.05855 0.11680 1.06490 -0.24600 -0.02174 48 3PX -0.03083 0.00229 -0.02986 0.00811 -0.00333 49 3PY 0.04599 0.02226 0.04099 -0.01147 -0.01187 50 3PZ 0.02830 -0.03241 0.01583 -0.00715 0.03103 51 7 H 1S 0.26651 -0.10757 0.34127 -0.02834 0.04925 52 2S -0.45736 0.11555 -1.06513 0.20446 0.14293 53 3PX 0.03177 -0.00258 0.03810 -0.00756 -0.00726 54 3PY 0.00631 -0.02219 0.03350 -0.01534 0.00308 55 3PZ -0.02710 -0.03246 -0.01573 -0.01493 0.02787 56 8 H 1S 0.12599 0.54248 -0.00073 0.21732 -0.57825 57 2S -0.26550 -0.91400 0.00156 -0.51573 1.37220 58 3PX 0.00494 -0.01070 -0.00182 -0.01010 0.02681 59 3PY -0.03075 0.00114 -0.01670 0.00008 -0.00352 60 3PZ 0.01512 0.06210 -0.00009 0.02114 -0.05611 61 9 C 1S -0.00444 0.01660 0.00000 0.01350 -0.00229 62 2S -0.17602 -0.22893 0.00030 0.27337 -0.04581 63 2PX 0.10555 -0.02996 0.46753 -0.11858 0.17137 64 2PY -0.33839 0.06950 0.20466 0.33733 0.00932 65 2PZ 0.22735 -0.34522 0.00071 0.46213 -0.07673 66 3S 0.55573 0.21099 -0.00067 -1.23275 0.20708 67 3PX -0.18944 -0.05023 -1.07835 0.08327 -0.44568 68 3PY 0.59291 0.11299 -0.47214 -0.37975 -0.12475 69 3PZ -0.53355 0.46207 -0.00140 -0.69909 0.11553 70 4XX 0.08297 -0.08602 0.08766 0.07847 -0.00296 71 4YY 0.02087 -0.04742 -0.08748 0.10592 -0.02773 72 4ZZ -0.11515 0.12725 -0.00015 -0.15558 0.02583 73 4XY 0.05258 -0.02447 -0.09322 -0.02103 -0.00708 74 4XZ 0.01609 0.02128 0.05185 -0.02071 0.00708 75 4YZ -0.05906 -0.04848 0.02268 0.04923 -0.00672 76 10 H 1S 0.26735 -0.10852 -0.34043 0.05557 -0.01405 77 2S -0.77784 0.11722 1.06395 0.09497 0.21853 78 3PX 0.03383 -0.02037 -0.02058 0.00774 -0.01099 79 3PY 0.02446 -0.00916 -0.04629 -0.00345 -0.01242 80 3PZ -0.00391 -0.03235 0.01573 0.03034 -0.00963 81 11 H 1S 0.19869 -0.10725 0.34093 0.05775 -0.00417 82 2S -0.63434 0.11506 -1.06494 0.01808 -0.23959 83 3PX -0.03386 0.02048 -0.04803 -0.00799 -0.01490 84 3PY -0.01204 0.00884 0.01622 -0.00747 0.00292 85 3PZ 0.00126 -0.03239 -0.01572 0.03177 -0.00075 86 12 H 1S -0.29601 0.54157 -0.00059 -0.61122 0.10163 87 2S 0.62216 -0.91293 0.00162 1.45065 -0.24121 88 3PX 0.00528 0.00435 0.01539 -0.01157 0.00047 89 3PY -0.01899 -0.00987 0.00678 0.02590 -0.00500 90 3PZ -0.03549 0.06204 -0.00007 -0.05942 0.00985 91 13 S 1S 0.00001 -0.00708 0.00001 -0.00001 0.00000 92 2S 0.00003 -0.03432 0.00000 -0.00005 0.00001 93 2PX -0.00553 0.00001 0.00001 -0.00281 0.01147 94 2PY 0.01627 -0.00002 0.00001 0.01122 0.00290 95 2PZ 0.00002 0.02262 -0.00006 -0.00005 0.00002 96 3S 0.00032 -0.28705 0.00016 -0.00034 0.00007 97 3PX 0.02952 -0.00004 -0.00008 0.02859 -0.11548 98 3PY -0.08681 0.00011 -0.00008 -0.11388 -0.02919 99 3PZ -0.00011 -0.15625 0.00036 0.00017 -0.00006 100 4S -0.00138 1.03376 -0.00028 0.00078 -0.00016 101 4PX -0.03669 0.00004 0.00052 -0.07369 0.29750 102 4PY 0.10792 -0.00014 0.00043 0.29397 0.07503 103 4PZ -0.00064 0.55638 -0.00001 0.00026 -0.00007 104 5XX 0.13998 -0.15502 -0.00009 -0.11959 0.18394 105 5YY -0.13960 -0.15453 -0.00035 0.11964 -0.18390 106 5ZZ -0.00038 0.22960 0.00045 -0.00023 0.00001 107 5XY 0.20782 -0.00020 -0.00024 -0.21162 -0.13871 108 5XZ 0.03674 0.00018 0.00020 -0.10675 0.42633 109 5YZ -0.10954 -0.00023 0.00022 0.42349 0.10776 56 57 58 59 60 V V V V V Eigenvalues -- 0.71728 0.71735 0.71839 0.80384 0.80389 1 1 C 1S 0.00849 0.00684 0.02618 -0.04340 -0.02840 2 2S 0.12118 0.09554 -0.75910 0.88006 0.57616 3 2PX -0.05626 -0.36914 0.08241 -0.01664 0.02178 4 2PY -0.40524 -0.08202 0.11085 0.00914 -0.01822 5 2PZ -0.18022 -0.13810 -0.00011 -0.01399 -0.00962 6 3S -0.64015 -0.50898 1.42564 -1.58743 -1.03933 7 3PX 0.11193 0.45373 -0.25166 0.21919 0.15814 8 3PY 0.52162 0.14349 -0.34023 0.31119 0.19334 9 3PZ 0.51587 0.40104 0.14899 -0.19118 -0.12391 10 4XX 0.00168 -0.08859 0.01994 0.00286 -0.01136 11 4YY -0.05551 0.04700 -0.02371 -0.00952 0.00689 12 4ZZ 0.07068 0.05498 -0.03302 -0.00586 -0.00371 13 4XY 0.07185 0.02460 -0.08074 0.00153 -0.00370 14 4XZ 0.03760 -0.08411 0.00659 0.00703 -0.01182 15 4YZ -0.06516 0.03250 0.00916 -0.00612 0.00806 16 2 H 1S 0.04243 -0.51039 0.31595 -0.30638 -0.20345 17 2S 0.12795 1.05800 -0.70177 0.74958 0.46551 18 3PX 0.01540 0.04280 -0.04578 0.04397 0.03232 19 3PY -0.01317 -0.01160 0.02456 -0.01449 0.00289 20 3PZ -0.02255 0.02822 -0.00416 0.01981 0.00481 21 3 H 1S -0.48650 0.16336 0.31505 -0.30858 -0.19944 22 2S 1.05805 -0.12631 -0.69952 0.72514 0.50108 23 3PX -0.02712 -0.01103 0.03694 -0.01692 -0.02183 24 3PY 0.03904 0.00165 -0.03638 0.04410 0.02185 25 3PZ 0.02203 -0.02830 -0.00430 0.01246 0.01632 26 4 H 1S 0.18213 0.13942 0.09732 -0.29690 -0.19391 27 2S -0.51193 -0.39439 -0.42256 0.73754 0.48138 28 3PX 0.02178 -0.03370 0.00580 -0.00174 0.00172 29 3PY -0.02219 0.01993 0.00772 0.00056 -0.00174 30 3PZ 0.02448 0.01904 0.02946 -0.04835 -0.03160 31 5 C 1S -0.00990 0.00414 0.02623 0.04631 -0.02337 32 2S -0.14768 0.05603 -0.75818 -0.93898 0.47417 33 2PX -0.41044 0.20188 -0.13501 -0.00436 -0.00192 34 2PY 0.16389 0.27223 0.01356 -0.01514 -0.03026 35 2PZ 0.21212 -0.08313 -0.00117 0.01498 -0.00779 36 3S 0.76549 -0.30253 1.42106 1.69361 -0.85536 37 3PX 0.55925 -0.26496 0.41752 0.40289 -0.20545 38 3PY -0.19596 -0.30151 -0.04468 -0.05111 0.00921 39 3PZ -0.60762 0.24106 0.15214 0.20385 -0.10231 40 4XX -0.03354 -0.00406 -0.07312 0.00304 -0.00435 41 4YY 0.09719 -0.02086 0.06904 0.00409 0.00071 42 4ZZ -0.08379 0.03289 -0.03260 0.00624 -0.00309 43 4XY -0.01558 -0.08369 0.01880 -0.00600 -0.01154 44 4XZ -0.03080 0.02555 -0.01104 0.00000 0.00208 45 4YZ 0.04491 0.10077 0.00081 0.00766 0.01512 46 6 H 1S 0.42276 0.29396 0.31224 0.32897 -0.16362 47 2S -0.98434 -0.41995 -0.69355 -0.77653 0.41670 48 3PX 0.00810 0.00887 0.00160 0.02096 0.00112 49 3PY -0.04751 -0.00430 -0.05156 -0.04554 0.02596 50 3PZ -0.01307 -0.03346 -0.00410 -0.01414 0.01478 51 7 H 1S 0.10531 -0.50127 0.31580 0.32723 -0.16784 52 2S -0.42507 0.97672 -0.69991 -0.79696 0.37852 53 3PX 0.00659 -0.01942 0.01298 0.02175 -0.02173 54 3PY 0.03085 -0.03186 0.05012 0.04427 -0.01694 55 3PZ 0.01363 0.03339 -0.00435 -0.02030 0.00260 56 8 H 1S -0.21406 0.08405 0.09833 0.31674 -0.15971 57 2S 0.60127 -0.23758 -0.42545 -0.78682 0.39651 58 3PX -0.00381 0.00745 -0.00958 -0.00080 0.00000 59 3PY 0.01892 0.04550 0.00085 -0.00132 -0.00265 60 3PZ -0.02876 0.01147 0.02960 0.05158 -0.02602 61 9 C 1S 0.00161 -0.01069 0.02625 -0.00291 0.05177 62 2S 0.02073 -0.16022 -0.75815 0.05882 -1.05045 63 2PX 0.26123 0.22472 0.05313 -0.03114 -0.00050 64 2PY 0.18590 -0.40120 -0.12395 -0.01350 -0.00349 65 2PZ -0.03226 0.22218 -0.00281 -0.00094 0.01705 66 3S -0.11474 0.82845 1.42056 -0.10604 1.89485 67 3PX -0.28999 -0.29451 -0.16670 -0.00377 -0.18327 68 3PY -0.22302 0.54758 0.38382 -0.02935 0.41581 69 3PZ 0.09355 -0.64207 0.15581 -0.01281 0.22713 70 4XX 0.04302 0.08507 0.04678 0.00828 0.00402 71 4YY -0.05277 -0.01881 -0.05143 -0.00873 0.00396 72 4ZZ 0.01275 -0.08801 -0.03201 -0.00039 0.00688 73 4XY -0.06546 0.04695 0.06191 -0.00895 -0.00108 74 4XZ 0.09854 0.03000 0.00414 0.01562 0.00125 75 4YZ 0.04910 -0.02876 -0.01024 0.00692 -0.00043 76 10 H 1S -0.46401 0.21981 0.31442 -0.02285 0.36682 77 2S 0.85369 -0.64528 -0.69672 0.02788 -0.88155 78 3PX -0.01767 0.03255 0.04382 0.00545 0.03665 79 3PY -0.02384 0.02176 0.02725 -0.01005 0.04144 80 3PZ 0.03558 0.00516 -0.00438 -0.00573 -0.01962 81 11 H 1S 0.38467 0.34235 0.31167 -0.01826 0.36717 82 2S -0.64064 -0.86013 -0.69160 0.07054 -0.87947 83 3PX -0.01781 -0.04482 -0.04957 0.00249 -0.05537 84 3PY 0.00559 -0.00793 -0.01375 0.01059 0.00234 85 3PZ -0.03565 -0.00516 -0.00418 0.00790 -0.01889 86 12 H 1S 0.03276 -0.22270 0.10025 -0.01986 0.35394 87 2S -0.09292 0.62829 -0.43046 0.04937 -0.87888 88 3PX 0.04466 0.00912 0.00373 -0.00271 0.00012 89 3PY 0.02051 -0.00307 -0.00892 -0.00112 -0.00067 90 3PZ 0.00448 -0.03016 0.02982 -0.00323 0.05767 91 13 S 1S -0.00003 -0.00004 -0.01217 0.00000 0.00000 92 2S -0.00010 -0.00009 -0.03571 0.00000 -0.00001 93 2PX -0.02208 0.00613 0.00005 0.02350 -0.00877 94 2PY -0.00610 -0.02219 0.00008 0.00877 0.02350 95 2PZ -0.00003 -0.00008 -0.01549 0.00000 0.00000 96 3S -0.00114 -0.00135 -0.42301 -0.00004 0.00000 97 3PX 0.14905 -0.04151 -0.00032 -0.19496 0.07272 98 3PY 0.04114 0.15023 -0.00051 -0.07274 -0.19498 99 3PZ 0.00000 0.00027 0.02497 0.00000 -0.00002 100 4S 0.00278 0.00277 0.98121 0.00010 0.00009 101 4PX -0.44313 0.12279 0.00077 0.60781 -0.22657 102 4PY -0.12190 -0.44588 0.00173 0.22670 0.60737 103 4PZ 0.00053 0.00002 0.14535 0.00005 0.00002 104 5XX -0.10876 0.07686 0.13330 0.27694 -0.22797 105 5YY 0.10945 -0.07582 0.13313 -0.27695 0.22799 106 5ZZ -0.00107 -0.00149 -0.40580 0.00001 -0.00005 107 5XY 0.08619 0.12851 -0.00060 -0.26331 -0.31969 108 5XZ -0.27845 0.07778 0.00056 0.38625 -0.14408 109 5YZ -0.07667 -0.28171 0.00095 0.14401 0.38639 61 62 63 64 65 V V V V V Eigenvalues -- 1.09267 1.10794 1.10802 1.21619 1.24091 1 1 C 1S 0.09815 0.07955 0.07987 0.00008 0.00049 2 2S 1.02690 1.08864 1.08990 0.00092 -0.03664 3 2PX 0.00154 0.21032 -0.00784 -0.08604 0.01028 4 2PY 0.00065 0.05838 0.21799 0.06372 -0.05668 5 2PZ -0.09834 -0.01263 -0.01255 0.00018 -0.03673 6 3S -3.71264 -2.77108 -2.78479 -0.00236 0.00698 7 3PX -0.58694 -0.53190 0.04699 0.29069 -0.03388 8 3PY -0.79472 -0.11289 -0.54931 -0.21516 0.13587 9 3PZ 0.51995 0.05381 0.05472 -0.00083 0.20476 10 4XX 0.04282 0.06267 0.04222 0.21401 -0.00795 11 4YY 0.08381 0.07103 0.09172 -0.21481 0.07885 12 4ZZ 0.04475 0.04635 0.04631 0.00096 -0.06592 13 4XY 0.07670 0.05693 0.04914 0.07753 0.20795 14 4XZ 0.04204 -0.01877 -0.00752 -0.26409 0.11947 15 4YZ 0.05674 -0.01455 -0.02260 0.19420 0.23475 16 2 H 1S 0.27426 0.29968 0.29107 0.02189 0.03394 17 2S 0.24857 -0.02204 0.54508 0.16843 -0.02527 18 3PX -0.00909 -0.01474 -0.01258 -0.04618 -0.01969 19 3PY -0.03847 0.01011 -0.06284 -0.10782 -0.12545 20 3PZ 0.00725 -0.00891 0.00337 0.12768 0.00734 21 3 H 1S 0.27422 0.29072 0.30001 -0.02121 -0.00054 22 2S 0.25239 0.54415 -0.02471 -0.16859 0.08459 23 3PX -0.03463 -0.05636 0.01425 0.08878 -0.09525 24 3PY -0.02033 -0.03081 -0.01106 0.07620 -0.01648 25 3PZ 0.00778 0.00345 -0.00869 -0.12780 -0.04163 26 4 H 1S 0.30046 0.27902 0.27996 0.00039 -0.05429 27 2S -0.06975 0.42199 0.41967 0.00046 -0.08177 28 3PX 0.06252 -0.04079 0.00946 -0.08096 0.07916 29 3PY 0.08540 -0.00371 -0.03993 0.05965 0.14680 30 3PZ -0.00302 0.00430 0.00423 0.00020 -0.00932 31 5 C 1S 0.09785 -0.10890 0.03015 -0.00006 0.00040 32 2S 1.02283 -1.48778 0.41006 -0.00075 -0.02219 33 2PX -0.00093 0.23784 -0.04292 -0.01157 0.01976 34 2PY -0.00088 0.02408 0.19033 -0.10634 -0.05098 35 2PZ -0.09831 0.01729 -0.00523 -0.00007 -0.02370 36 3S -3.70218 3.79573 -1.05230 0.00160 0.00104 37 3PX 0.98071 -0.57262 0.10293 0.03950 -0.04318 38 3PY -0.10642 -0.07159 -0.50913 0.35925 0.13063 39 3PZ 0.51976 -0.07466 0.02311 0.00036 0.13235 40 4XX 0.13077 -0.15647 0.03982 -0.04919 0.14286 41 4YY -0.00466 -0.02634 0.01057 0.04933 -0.09680 42 4ZZ 0.04458 -0.06325 0.01742 -0.00025 -0.04272 43 4XY -0.01749 0.01227 -0.02125 -0.25311 -0.01520 44 4XZ -0.07032 -0.03100 0.00687 -0.03640 -0.16173 45 4YZ 0.00771 0.00111 -0.01026 -0.32581 0.06837 46 6 H 1S 0.27303 -0.40177 0.11729 0.02130 -0.00867 47 2S 0.25161 -0.46121 -0.28954 0.16829 0.08307 48 3PX 0.03830 -0.05215 -0.03121 0.11631 0.03919 49 3PY 0.01168 -0.00896 -0.02567 0.01376 0.04136 50 3PZ 0.00763 0.00129 -0.00931 0.12774 -0.03959 51 7 H 1S 0.27321 -0.40509 0.10509 -0.02182 0.03107 52 2S 0.24742 -0.25065 0.48554 -0.16841 -0.04406 53 3PX 0.03440 -0.02936 0.04653 -0.11048 0.07946 54 3PY -0.01941 0.00115 -0.03792 0.03893 -0.04488 55 3PZ 0.00740 0.00603 0.00735 -0.12775 0.01732 56 8 H 1S 0.29945 -0.38168 0.10561 -0.00026 -0.03490 57 2S -0.07141 -0.57448 0.15537 -0.00042 -0.05206 58 3PX -0.10530 -0.03753 0.00462 -0.01122 -0.10322 59 3PY 0.01188 -0.00730 -0.04305 -0.09997 0.03867 60 3PZ -0.00305 -0.00582 0.00156 -0.00005 -0.00606 61 9 C 1S 0.09910 0.02839 -0.10821 -0.00002 -0.00095 62 2S 1.03979 0.38915 -1.48113 -0.00032 0.05794 63 2PX 0.00177 0.19404 -0.04925 0.09835 0.02012 64 2PY -0.00291 0.01750 0.23407 0.04318 -0.06196 65 2PZ -0.09841 -0.00402 0.01657 0.00002 0.06031 66 3S -3.74593 -0.98813 3.76826 0.00057 -0.00513 67 3PX -0.39962 -0.51170 0.10167 -0.33215 -0.04325 68 3PY 0.90876 -0.06675 -0.55872 -0.14553 0.14048 69 3PZ 0.52022 0.01695 -0.07035 -0.00008 -0.33688 70 4XX 0.01670 0.02337 -0.04372 -0.16528 0.14658 71 4YY 0.11157 0.02441 -0.13810 0.16513 -0.26381 72 4ZZ 0.04529 0.01658 -0.06313 0.00013 0.10883 73 4XY -0.05942 -0.02605 0.05235 0.17582 0.25987 74 4XZ 0.02817 -0.01225 0.01043 0.30036 -0.16555 75 4YZ -0.06437 0.00414 -0.03009 0.13159 0.39472 76 10 H 1S 0.27772 0.09941 -0.40328 0.02142 -0.02545 77 2S 0.25437 0.48133 -0.25202 0.16903 -0.05783 78 3PX -0.02928 -0.04958 0.00999 -0.07019 0.15418 79 3PY 0.02756 0.03257 -0.02777 0.09385 -0.09295 80 3PZ 0.00748 0.00732 0.00595 0.12777 0.03212 81 11 H 1S 0.27781 0.11166 -0.40004 -0.02161 -0.03062 82 2S 0.25249 -0.29528 -0.45733 -0.16920 -0.04088 83 3PX -0.00047 -0.01517 0.00706 0.02147 -0.03242 84 3PY 0.04003 -0.03831 -0.05174 -0.11522 -0.18188 85 3PZ 0.00750 -0.00931 0.00162 -0.12779 0.02445 86 12 H 1S 0.30369 0.09969 -0.38002 -0.00005 0.08907 87 2S -0.06428 0.15262 -0.57537 -0.00015 0.13332 88 3PX 0.04228 -0.04290 0.00486 0.09211 -0.10579 89 3PY -0.09667 -0.00761 -0.03891 0.04031 0.25048 90 3PZ -0.00295 0.00155 -0.00585 0.00003 0.01539 91 13 S 1S -0.02805 0.00010 -0.00018 0.00000 0.00001 92 2S -0.17238 0.00058 -0.00111 -0.00002 0.00003 93 2PX 0.00022 0.05055 -0.00790 0.00002 -0.00110 94 2PY -0.00029 0.00791 0.05053 0.00002 0.00358 95 2PZ -0.02099 0.00007 -0.00014 0.00000 0.00000 96 3S -1.36930 0.00470 -0.00885 -0.00019 0.00028 97 3PX -0.00141 -0.32928 0.05144 -0.00018 -0.00287 98 3PY 0.00189 -0.05148 -0.32919 -0.00014 0.01043 99 3PZ 0.09981 -0.00033 0.00061 -0.00002 0.00000 100 4S 6.29247 -0.02121 0.04003 0.00062 -0.00128 101 4PX -0.00358 -0.87296 0.13701 -0.00016 0.06237 102 4PY 0.00463 -0.13678 -0.87323 -0.00021 -0.20763 103 4PZ 2.17787 -0.00757 0.01431 0.00041 -0.00052 104 5XX 0.23505 -0.22404 0.11938 -0.00012 0.08263 105 5YY 0.23768 0.22268 -0.11683 0.00001 -0.08269 106 5ZZ -0.47127 0.00136 -0.00260 0.00009 0.00005 107 5XY -0.00105 0.13673 0.25759 0.00009 0.13277 108 5XZ -0.00087 -0.19205 0.03002 -0.00027 -0.04672 109 5YZ 0.00113 -0.02983 -0.19241 -0.00018 0.15648 66 67 68 69 70 V V V V V Eigenvalues -- 1.24094 1.31729 1.31729 1.39907 1.74933 1 1 C 1S 0.00072 -0.00942 -0.00846 0.05653 0.01111 2 2S -0.04729 -0.03559 -0.03111 0.53333 0.28686 3 2PX -0.05683 0.03239 0.00298 0.00178 0.02949 4 2PY -0.02328 0.01625 0.03420 0.00227 0.04020 5 2PZ -0.04843 0.05666 0.05109 0.00461 -0.02379 6 3S 0.00556 0.29751 0.26669 -2.29662 -0.96134 7 3PX 0.13666 -0.16163 0.23417 -0.58027 -0.48466 8 3PY 0.04602 0.17755 -0.11926 -0.78899 -0.65938 9 3PZ 0.27070 -0.25058 -0.22623 -0.05312 0.20813 10 4XX -0.03315 -0.20809 0.19262 0.06174 0.01966 11 4YY 0.12759 0.14644 -0.25016 -0.05228 -0.19091 12 4ZZ -0.08774 0.03815 0.03636 0.05580 0.03970 13 4XY 0.26720 -0.11590 0.03360 -0.21365 -0.39151 14 4XZ 0.23109 0.21754 -0.30440 -0.19079 0.17014 15 4YZ 0.25745 -0.22678 0.16402 -0.25717 0.23202 16 2 H 1S 0.00931 -0.07912 0.05959 0.08958 -0.10717 17 2S 0.08158 -0.02769 -0.01236 -0.02111 -0.02505 18 3PX 0.00727 0.04952 -0.05931 0.00545 0.09832 19 3PY -0.13533 0.10652 -0.09796 0.14402 0.10169 20 3PZ -0.04160 -0.12659 0.13241 0.04247 0.00428 21 3 H 1S 0.03520 0.05093 -0.08448 0.08886 -0.10773 22 2S -0.00200 -0.01529 -0.02507 -0.02110 -0.02526 23 3PX -0.14563 -0.06624 0.09344 0.13641 0.06870 24 3PY -0.06289 -0.07745 0.08705 0.04802 0.12413 25 3PZ -0.00387 0.11906 -0.13936 0.04209 0.00547 26 4 H 1S -0.07190 -0.03921 -0.03543 0.24559 -0.00886 27 2S -0.10712 0.14411 0.13013 0.05708 -0.03994 28 3PX 0.14411 0.07089 -0.11410 -0.08919 0.08746 29 3PY 0.16551 -0.08974 0.05072 -0.12023 0.12026 30 3PZ -0.01238 -0.00815 -0.00703 0.02903 -0.05834 31 5 C 1S -0.00074 0.01207 -0.00388 0.05653 0.01111 32 2S 0.05599 0.04515 -0.01457 0.53315 0.28686 33 2PX -0.06265 0.04203 -0.01070 -0.00280 -0.04955 34 2PY -0.01387 0.00278 0.02451 0.00037 0.00554 35 2PZ 0.05596 -0.07263 0.02336 0.00461 -0.02377 36 3S -0.01002 -0.38065 0.12275 -2.29625 -0.96135 37 3PX 0.14189 0.04846 -0.05634 0.97331 0.81334 38 3PY 0.03794 -0.11346 -0.32922 -0.10842 -0.09050 39 3PZ -0.31251 0.32137 -0.10336 -0.05315 0.20807 40 4XX -0.32871 0.11352 0.03190 -0.18421 -0.43200 41 4YY 0.21998 -0.03333 -0.05799 0.19367 0.26081 42 4ZZ 0.10112 -0.05006 0.01641 0.05581 0.03964 43 4XY 0.07752 0.08873 0.32256 0.04902 0.08978 44 4XZ 0.39714 -0.05272 0.07028 0.31832 -0.28594 45 4YZ -0.02252 0.14846 0.43421 -0.03492 0.03188 46 6 H 1S -0.03378 -0.01185 -0.09809 0.08908 -0.10754 47 2S -0.01859 0.02451 -0.01721 -0.02122 -0.02524 48 3PX -0.15923 -0.04057 -0.15812 -0.12772 -0.13762 49 3PY -0.07668 0.00740 -0.00748 -0.06760 0.03389 50 3PZ 0.01409 -0.05135 -0.17591 0.04220 0.00504 51 7 H 1S -0.01687 0.04775 0.08659 0.08923 -0.10738 52 2S -0.07264 0.02978 -0.00014 -0.02100 -0.02509 53 3PX -0.11729 0.05581 0.14815 -0.10965 -0.14157 54 3PY 0.11142 -0.02316 -0.03528 0.09380 -0.00306 55 3PZ 0.03831 0.06110 0.17273 0.04237 0.00472 56 8 H 1S 0.08318 0.05034 -0.01626 0.24558 -0.00881 57 2S 0.12441 -0.18481 0.05935 0.05700 -0.03992 58 3PX 0.25212 -0.03268 0.02937 0.14879 -0.14777 59 3PY -0.01636 0.05445 0.15415 -0.01636 0.01663 60 3PZ 0.01427 0.01026 -0.00326 0.02904 -0.05832 61 9 C 1S 0.00005 -0.00264 0.01235 0.05658 0.01111 62 2S -0.00830 -0.00951 0.04571 0.53418 0.28691 63 2PX -0.05102 0.02529 -0.01241 0.00121 0.02001 64 2PY -0.01330 0.00098 0.04127 -0.00293 -0.04567 65 2PZ -0.00751 0.01604 -0.07464 0.00458 -0.02383 66 3S 0.00318 0.08299 -0.38940 -2.29878 -0.96156 67 3PX 0.13050 -0.30802 -0.09243 -0.39324 -0.32847 68 3PY 0.03701 -0.14938 0.02699 0.89766 0.74952 69 3PZ 0.04181 -0.07103 0.33029 -0.05309 0.20839 70 4XX -0.02896 -0.21391 -0.04283 0.13604 0.15494 71 4YY 0.04336 0.19600 0.12522 -0.12664 -0.32620 72 4ZZ -0.01346 0.01128 -0.05149 0.05584 0.03973 73 4XY -0.02047 0.23710 0.00094 0.16425 0.30126 74 4XZ 0.07095 0.40728 0.11725 -0.12842 0.11551 75 4YZ -0.02666 0.19515 -0.02602 0.29341 -0.26345 76 10 H 1S 0.02446 0.09111 0.03860 0.08956 -0.10732 77 2S -0.06227 0.00253 0.02989 -0.02121 -0.02516 78 3PX -0.02515 -0.08109 -0.03085 0.12223 0.03931 79 3PY 0.03839 0.13476 0.03303 -0.07671 -0.13602 80 3PZ 0.02730 0.17802 0.04345 0.04229 0.00474 81 11 H 1S -0.01817 -0.09881 -0.00213 0.08939 -0.10739 82 2S 0.07412 -0.01430 0.02589 -0.02106 -0.02514 83 3PX 0.01967 0.04166 0.01502 -0.02647 0.07330 84 3PY -0.00039 -0.15606 -0.02096 -0.14188 -0.12118 85 3PZ -0.03425 -0.18017 -0.03349 0.04226 0.00487 86 12 H 1S -0.01121 -0.01103 0.05151 0.24575 -0.00890 87 2S -0.01711 0.04099 -0.19014 0.05744 -0.04006 88 3PX 0.04025 0.14390 0.04754 -0.06006 0.05973 89 3PY -0.01911 0.07235 -0.02249 0.13727 -0.13609 90 3PZ -0.00189 -0.00221 0.01050 0.02904 -0.05835 91 13 S 1S 0.00000 0.00000 0.00001 -0.03074 0.03050 92 2S -0.00002 0.00000 -0.00001 -0.11617 -0.21939 93 2PX 0.00355 -0.00143 0.00028 0.00001 0.00000 94 2PY 0.00109 -0.00031 -0.00138 -0.00001 0.00001 95 2PZ 0.00000 0.00000 -0.00001 -0.00352 -0.07930 96 3S -0.00012 -0.00010 0.00023 -1.29837 0.53346 97 3PX 0.01072 -0.05283 0.01080 -0.00006 -0.00002 98 3PY 0.00297 -0.01067 -0.05310 0.00012 0.00002 99 3PZ 0.00002 -0.00001 0.00005 -0.06323 0.32700 100 4S 0.00058 0.00021 -0.00031 4.81221 2.54082 101 4PX -0.20700 0.76858 -0.15671 -0.00033 -0.00005 102 4PY -0.06211 0.15690 0.76824 0.00050 0.00005 103 4PZ 0.00021 0.00009 -0.00022 2.23444 0.92663 104 5XX -0.11471 -0.13031 0.07696 -0.05444 -0.18550 105 5YY 0.11475 0.13030 -0.07686 -0.05446 -0.18547 106 5ZZ -0.00004 0.00003 -0.00014 0.16453 -0.42033 107 5XY 0.09523 0.08880 0.15043 0.00002 -0.00003 108 5XZ 0.15641 0.17850 -0.03640 -0.00002 0.00003 109 5YZ 0.04669 0.03654 0.17822 0.00008 -0.00007 71 72 73 74 75 V V V V V Eigenvalues -- 1.81886 1.81887 1.82556 1.82573 1.84394 1 1 C 1S 0.00120 0.00145 0.01197 -0.00024 -0.00151 2 2S 0.00906 0.01046 0.13758 -0.00259 0.00724 3 2PX 0.03862 -0.01127 -0.01122 0.00382 0.05278 4 2PY -0.01108 0.03162 -0.01482 -0.00244 -0.02715 5 2PZ 0.02497 0.03423 -0.08554 0.00170 0.02380 6 3S 0.00402 0.01227 -0.46055 0.00841 -0.02998 7 3PX -0.16326 0.09583 -0.06405 -0.02725 -0.29595 8 3PY 0.09263 -0.10280 -0.08791 0.02252 0.05353 9 3PZ -0.12947 -0.17734 0.43504 -0.00852 -0.07478 10 4XX 0.14718 -0.01560 -0.21362 0.02479 0.29347 11 4YY -0.05894 0.13596 -0.20006 -0.01641 -0.20319 12 4ZZ -0.07823 -0.10666 0.39932 -0.00816 -0.11949 13 4XY 0.03419 -0.02934 0.02596 0.00671 -0.05207 14 4XZ 0.06299 -0.07661 -0.00400 0.01606 0.19103 15 4YZ -0.07578 0.01723 -0.00801 -0.01147 -0.04341 16 2 H 1S -0.13466 0.06217 0.17099 -0.03670 -0.32946 17 2S -0.02718 -0.01493 0.00547 0.01142 0.04659 18 3PX -0.01358 0.01733 -0.02547 -0.06156 0.16279 19 3PY 0.14094 -0.10976 0.01421 0.17941 -0.16853 20 3PZ 0.32203 -0.17322 -0.16449 0.27073 0.05756 21 3 H 1S 0.09876 -0.11185 0.17204 0.02965 0.12768 22 2S -0.00655 -0.02981 0.00455 -0.01136 -0.00416 23 3PX -0.14710 0.09962 0.01378 -0.19102 0.24006 24 3PY -0.02265 0.02225 -0.01923 0.00721 -0.02963 25 3PZ -0.26043 0.25663 -0.17414 -0.26336 0.09885 26 4 H 1S 0.07533 0.10227 -0.30179 0.00607 0.09554 27 2S 0.03670 0.05008 -0.03883 0.00080 -0.01478 28 3PX 0.33333 -0.23527 -0.06340 0.27872 0.12402 29 3PY -0.23478 0.18827 -0.09592 -0.20253 0.05142 30 3PZ 0.04047 0.05700 -0.19200 0.00327 0.04781 31 5 C 1S -0.00186 0.00013 0.01197 -0.00025 -0.00055 32 2S -0.01349 0.00039 0.13766 -0.00267 0.00263 33 2PX 0.02368 0.00243 0.01848 -0.00013 -0.01212 34 2PY 0.00293 0.04651 -0.00171 0.00455 -0.07918 35 2PZ -0.04204 0.00523 -0.08551 0.00223 0.00848 36 3S -0.01295 0.00562 -0.46067 0.00905 -0.01126 37 3PX -0.03618 -0.02332 0.10793 -0.00496 0.08866 38 3PY -0.02369 -0.22912 -0.01382 -0.03498 0.36095 39 3PZ 0.21794 -0.02723 0.43488 -0.01116 -0.02626 40 4XX -0.07497 -0.01956 -0.18415 -0.00055 0.04151 41 4YY -0.07314 0.03839 -0.22944 0.01091 -0.00934 42 4ZZ 0.13120 -0.01664 0.39922 -0.01015 -0.04287 43 4XY -0.01862 -0.14949 -0.00722 -0.02399 0.35530 44 4XZ -0.03746 0.01772 0.00883 0.00191 -0.05571 45 4YZ 0.01836 0.11753 -0.00029 0.01976 -0.24118 46 6 H 1S 0.01296 -0.14853 0.17010 -0.03766 0.27550 47 2S 0.02645 -0.01593 0.00525 0.01121 -0.02666 48 3PX -0.01841 -0.14260 -0.00076 -0.12425 -0.15470 49 3PY -0.02063 -0.10714 -0.02978 -0.14320 -0.28328 50 3PZ -0.00840 0.36619 -0.16168 0.27086 0.05743 51 7 H 1S 0.04773 0.14036 0.17288 0.02894 -0.34878 52 2S 0.02918 0.00941 0.00479 -0.01171 0.04232 53 3PX 0.01416 0.11595 0.01082 0.08918 0.05922 54 3PY -0.00833 -0.13753 0.02070 -0.16796 -0.31430 55 3PZ -0.09441 -0.35322 -0.17690 -0.26220 -0.00086 56 8 H 1S -0.12596 0.01561 -0.30171 0.00793 0.03424 57 2S -0.06165 0.00732 -0.03875 0.00110 -0.00566 58 3PX 0.02118 0.05351 0.11524 0.03480 -0.05188 59 3PY 0.05832 0.50067 -0.00263 0.34220 -0.08805 60 3PZ -0.06932 0.00897 -0.19192 0.00499 0.01709 61 9 C 1S 0.00082 -0.00186 0.01193 -0.00024 0.00209 62 2S 0.00662 -0.01451 0.13704 -0.00264 -0.00944 63 2PX 0.04301 0.00831 -0.00756 -0.00399 -0.02476 64 2PY 0.00868 0.02710 0.01705 -0.00230 0.00316 65 2PZ 0.01655 -0.03832 -0.08552 0.00201 -0.03258 66 3S 0.00103 -0.00491 -0.45932 0.00881 0.03988 67 3PX -0.20085 -0.07018 -0.04295 0.03303 0.16262 68 3PY -0.07156 -0.06772 0.09993 0.01290 -0.12581 69 3PZ -0.08565 0.19851 0.43477 -0.01009 0.10227 70 4XX 0.12005 -0.03037 -0.22284 -0.01006 -0.22888 71 4YY -0.06232 -0.10380 -0.19049 0.01962 0.10670 72 4ZZ -0.05123 0.11889 0.39895 -0.00934 0.16207 73 4XY -0.09502 -0.04363 -0.01931 0.01710 -0.07064 74 4XZ 0.09440 0.05756 -0.00415 -0.01778 -0.10358 75 4YZ 0.05824 -0.01421 0.00774 -0.00810 0.07231 76 10 H 1S 0.12197 0.08427 0.17026 -0.03681 0.05419 77 2S 0.00050 0.03083 0.00532 0.01095 -0.01973 78 3PX -0.15339 -0.05864 0.02575 0.18931 -0.09458 79 3PY 0.06315 0.03039 0.01458 -0.03666 0.04934 80 3PZ -0.31034 -0.18912 -0.16270 0.27401 -0.11474 81 11 H 1S -0.14528 -0.03019 0.17194 0.02879 0.22123 82 2S -0.02258 0.02058 0.00473 -0.01125 -0.03822 83 3PX -0.05211 -0.03040 -0.02349 0.10284 -0.09684 84 3PY -0.15302 -0.06997 -0.00160 0.16412 -0.01458 85 3PZ 0.35043 0.09599 -0.17518 -0.26595 -0.09976 86 12 H 1S 0.04958 -0.11491 -0.30134 0.00718 -0.12997 87 2S 0.02463 -0.05676 -0.03949 0.00097 0.02029 88 3PX 0.42625 0.17754 -0.05326 -0.31760 -0.08616 89 3PY 0.18058 0.09201 0.10157 -0.14217 0.13372 90 3PZ 0.02725 -0.06284 -0.19184 0.00438 -0.06530 91 13 S 1S 0.00001 -0.00002 0.00271 -0.00006 0.00000 92 2S -0.00030 0.00050 -0.05122 0.00099 -0.00004 93 2PX -0.00887 0.00006 0.00000 0.00001 -0.00436 94 2PY -0.00006 -0.00887 0.00000 0.00001 0.02848 95 2PZ -0.00008 0.00013 -0.01393 0.00027 0.00000 96 3S -0.00038 0.00057 -0.02839 0.00033 -0.00022 97 3PX 0.03557 -0.00023 0.00000 -0.00001 0.01905 98 3PY 0.00024 0.03555 -0.00001 -0.00002 -0.12453 99 3PZ 0.00028 -0.00046 0.05015 -0.00097 -0.00003 100 4S 0.00616 -0.01005 1.03533 -0.01985 0.00096 101 4PX 0.13973 -0.00079 -0.00008 -0.00049 0.01535 102 4PY 0.00088 0.13963 0.00008 -0.00026 -0.09814 103 4PZ 0.00214 -0.00323 0.21112 -0.00322 0.00021 104 5XX 0.00717 -0.00240 0.00764 -0.00032 0.01149 105 5YY -0.00736 0.00264 0.00753 -0.00021 -0.01146 106 5ZZ -0.00053 0.00095 -0.14261 0.00304 -0.00007 107 5XY -0.00290 -0.00842 0.00009 0.00008 0.02526 108 5XZ 0.02439 -0.00015 -0.00004 -0.00002 0.01369 109 5YZ 0.00012 0.02441 0.00007 -0.00002 -0.08912 76 77 78 79 80 V V V V V Eigenvalues -- 1.84396 1.87299 1.87309 1.89732 1.91309 1 1 C 1S 0.00153 0.00674 -0.00378 0.00002 -0.02205 2 2S -0.00723 0.05828 -0.03240 0.00008 -0.21944 3 2PX 0.04152 -0.04401 -0.01149 -0.11809 -0.09392 4 2PY -0.04237 -0.02697 0.04216 0.08709 -0.02769 5 2PZ -0.02392 -0.10498 0.05949 0.00018 -0.03597 6 3S 0.02963 -0.28756 0.16096 -0.00006 0.53577 7 3PX -0.13838 0.07175 0.20054 0.46534 0.51919 8 3PY 0.26636 -0.12018 -0.11055 -0.34328 0.41057 9 3PZ 0.07540 0.62157 -0.35209 -0.00032 -0.03212 10 4XX 0.13519 -0.24796 0.07447 -0.27264 -0.17778 11 4YY -0.22374 -0.21221 0.18552 0.27127 0.23930 12 4ZZ 0.11783 0.42009 -0.23739 0.00132 0.01912 13 4XY 0.20444 -0.04589 0.00241 -0.09671 0.37708 14 4XZ 0.09827 0.06405 -0.13775 -0.20420 -0.24118 15 4YZ -0.17081 0.17542 -0.02396 0.15191 -0.23167 16 2 H 1S -0.12768 0.19214 0.02372 0.33890 0.21347 17 2S 0.00390 0.01618 0.00042 0.02576 0.04597 18 3PX 0.09952 -0.02485 -0.07351 -0.16546 -0.19574 19 3PY -0.22122 0.09269 0.08422 0.12272 -0.05647 20 3PZ -0.10088 -0.14719 0.21525 -0.02092 -0.00228 21 3 H 1S 0.32914 0.07944 -0.17743 -0.33839 0.02901 22 2S -0.04643 0.00812 -0.01388 -0.02620 -0.01565 23 3PX 0.20994 -0.03888 -0.13494 -0.16609 -0.08560 24 3PY -0.10560 0.04118 0.02028 0.12196 -0.09322 25 3PZ -0.05687 -0.26083 0.01632 0.02075 -0.03849 26 4 H 1S -0.09509 -0.43663 0.24727 -0.00065 -0.07490 27 2S 0.01482 0.00103 -0.00052 0.00027 -0.03357 28 3PX -0.01411 -0.00610 0.09766 -0.07926 -0.08133 29 3PY -0.13237 -0.09312 -0.01666 0.05809 -0.14029 30 3PZ -0.04779 -0.22231 0.12560 -0.00014 0.03069 31 5 C 1S -0.00208 -0.00667 -0.00390 -0.00003 0.02372 32 2S 0.00995 -0.05742 -0.03368 -0.00032 0.23610 33 2PX -0.01054 -0.04936 -0.02391 -0.01609 -0.08865 34 2PY 0.02276 -0.01464 0.03680 -0.14582 -0.03801 35 2PZ 0.03268 0.10410 0.06103 -0.00004 0.03880 36 3S -0.04074 0.28412 0.16629 0.00089 -0.57649 37 3PX 0.16896 -0.03839 -0.05574 0.06296 0.69806 38 3PY -0.11812 0.13759 -0.22021 0.57474 0.06380 39 3PZ -0.10302 -0.61618 -0.36151 0.00000 0.03423 40 4XX -0.11178 0.26606 0.14102 0.06265 -0.40713 41 4YY 0.23416 0.18988 0.12631 -0.06227 0.34085 42 4ZZ -0.16233 -0.41630 -0.24400 -0.00030 -0.02046 43 4XY -0.05226 0.02602 -0.06292 0.32056 0.19414 44 4XZ -0.09969 0.17015 0.11410 -0.02754 -0.35771 45 4YZ 0.07756 -0.07471 0.08288 -0.25298 -0.00678 46 6 H 1S -0.22153 -0.07616 -0.17818 0.33864 -0.05611 47 2S 0.03824 -0.00787 -0.01420 0.02598 0.00840 48 3PX -0.01459 0.00260 0.07669 -0.02304 -0.13888 49 3PY 0.09731 -0.05811 0.11177 -0.20477 0.01961 50 3PZ 0.09922 0.26039 0.02002 -0.02081 0.03621 51 7 H 1S -0.05410 -0.19311 0.02049 -0.33861 -0.20464 52 2S 0.01979 -0.01606 0.00005 -0.02592 -0.04100 53 3PX -0.07545 0.05140 -0.01109 -0.02202 -0.18053 54 3PY 0.07618 -0.08300 0.11004 -0.20481 -0.09543 55 3PZ 0.11568 0.14423 0.21748 0.02088 0.00774 56 8 H 1S 0.13048 0.43279 0.25397 0.00005 0.08057 57 2S -0.02013 -0.00083 -0.00073 -0.00007 0.03622 58 3PX -0.15346 -0.07180 -0.05507 -0.01081 -0.17064 59 3PY 0.04159 0.05975 -0.08229 -0.09769 0.03284 60 3PZ 0.06544 0.22029 0.12913 0.00008 -0.03301 61 9 C 1S 0.00056 -0.00007 0.00776 -0.00001 -0.00166 62 2S -0.00259 -0.00074 0.06731 -0.00014 -0.01659 63 2PX 0.07182 -0.03604 -0.02238 0.13459 -0.09972 64 2PY 0.03531 -0.01621 0.05025 0.05898 -0.03724 65 2PZ -0.00885 0.00090 -0.12082 0.00003 -0.00278 66 3S 0.01067 0.00296 -0.33143 0.00044 0.04044 67 3PX -0.31766 0.23995 -0.02317 -0.53009 0.30656 68 3PY -0.19213 0.10438 0.05818 -0.23248 0.08170 69 3PZ 0.02796 -0.00547 0.71537 -0.00003 -0.00221 70 4XX 0.17918 -0.04249 -0.23996 0.20928 -0.15176 71 4YY -0.21250 0.04667 -0.28969 -0.20948 0.15636 72 4ZZ 0.04401 -0.00374 0.48354 0.00022 0.00149 73 4XY -0.27557 0.04677 0.03231 -0.22322 0.11981 74 4XZ 0.21347 -0.10173 0.08140 0.23327 -0.10472 75 4YZ 0.12490 -0.04259 -0.18894 0.10206 -0.01858 76 10 H 1S 0.34909 -0.11683 0.15544 0.33897 -0.15680 77 2S -0.04238 -0.00837 0.01368 0.02606 -0.05414 78 3PX 0.31678 -0.14196 0.02535 0.18894 -0.10050 79 3PY 0.03729 -0.00644 -0.03227 0.08243 -0.06761 80 3PZ -0.00093 -0.11287 -0.23587 -0.02097 -0.03352 81 11 H 1S -0.27499 0.11454 0.15766 -0.33885 0.17519 82 2S 0.02697 0.00801 0.01374 -0.02616 0.05635 83 3PX 0.22362 -0.10123 0.00487 0.18867 -0.13423 84 3PY 0.23126 -0.09931 -0.04214 0.08305 -0.01151 85 3PZ -0.05677 0.11642 -0.23428 0.02093 0.03035 86 12 H 1S -0.03524 0.00388 -0.50258 -0.00018 -0.00574 87 2S 0.00526 -0.00016 0.00126 0.00005 -0.00257 88 3PX 0.06975 0.09353 -0.03581 0.09002 0.02368 89 3PY 0.07661 0.04026 0.08337 0.03948 0.02362 90 3PZ -0.01771 0.00199 -0.25584 -0.00002 0.00227 91 13 S 1S 0.00000 0.00000 0.00001 0.00000 0.00000 92 2S -0.00001 -0.00001 -0.00015 0.00003 -0.00001 93 2PX -0.02847 0.04274 0.01917 0.00010 -0.10340 94 2PY -0.00435 0.01918 -0.04272 0.00005 -0.03774 95 2PZ 0.00000 0.00000 -0.00005 0.00001 0.00000 96 3S -0.00010 -0.00005 -0.00015 0.00014 -0.00004 97 3PX 0.12452 -0.17871 -0.08018 -0.00047 0.46593 98 3PY 0.01901 -0.08023 0.17861 -0.00022 0.17006 99 3PZ -0.00002 0.00001 0.00018 -0.00001 0.00000 100 4S 0.00026 0.00030 0.00310 -0.00073 0.00018 101 4PX 0.09762 -0.42349 -0.18957 -0.00007 0.17423 102 4PY 0.01505 -0.18957 0.42345 0.00000 0.06374 103 4PZ 0.00006 0.00014 0.00095 -0.00031 0.00008 104 5XX 0.02188 -0.09172 -0.08598 -0.00013 0.22867 105 5YY -0.02186 0.09172 0.08597 0.00019 -0.22865 106 5ZZ 0.00000 -0.00001 -0.00031 -0.00005 -0.00002 107 5XY -0.01324 0.09933 -0.10586 0.00017 -0.21438 108 5XZ 0.08910 -0.12808 -0.05740 -0.00028 0.32739 109 5YZ 0.01365 -0.05744 0.12796 -0.00012 0.11954 81 82 83 84 85 V V V V V Eigenvalues -- 1.91312 2.15000 2.15001 2.15224 2.15335 1 1 C 1S -0.01467 0.00120 -0.00456 0.00052 0.00762 2 2S -0.14591 0.06286 -0.26327 0.01425 0.18207 3 2PX 0.04069 0.01792 -0.02936 -0.02963 0.02510 4 2PY -0.09443 0.00261 -0.04442 0.02557 0.03026 5 2PZ -0.02416 -0.00588 0.02927 0.00198 0.03908 6 3S 0.35634 -0.11656 0.47136 -0.03604 -0.50385 7 3PX 0.04057 0.18354 0.21108 0.35939 -0.07978 8 3PY 0.49716 -0.21193 0.17302 -0.27571 -0.05619 9 3PZ -0.02066 -0.04869 0.24010 0.01288 0.27544 10 4XX 0.09341 0.19357 0.19646 0.25087 0.08129 11 4YY -0.05221 -0.26982 0.15994 -0.24343 0.12232 12 4ZZ 0.01235 0.04963 -0.24287 -0.01226 -0.25989 13 4XY 0.32574 0.05049 0.15211 0.08731 0.00299 14 4XZ -0.06029 -0.04265 0.06191 -0.06770 0.11323 15 4YZ -0.22855 0.00269 0.10022 0.06148 0.14471 16 2 H 1S -0.05834 -0.02454 -0.07519 -0.03102 0.00169 17 2S -0.03607 0.17315 0.15110 0.27998 0.09329 18 3PX 0.01272 0.08598 0.14618 0.11074 0.12918 19 3PY -0.09417 0.29195 0.16926 0.35111 -0.00580 20 3PZ -0.04009 -0.01476 -0.28349 -0.10493 -0.23836 21 3 H 1S 0.21929 0.05430 -0.05617 0.03240 -0.00321 22 2S 0.05624 -0.21567 0.05668 -0.26870 0.13234 23 3PX 0.03973 -0.27845 -0.00994 -0.30626 0.00057 24 3PY -0.18172 -0.22725 0.09576 -0.19688 0.15290 25 3PZ 0.01277 0.12487 -0.24989 0.08275 -0.25168 26 4 H 1S -0.04977 -0.00967 0.04875 0.00377 0.07171 27 2S -0.02250 0.07047 -0.32839 -0.00600 -0.16725 28 3PX -0.08405 -0.13066 -0.24633 -0.17273 -0.21639 29 3PY -0.07072 0.18327 -0.24899 0.10390 -0.32007 30 3PZ 0.02043 -0.02372 0.11705 0.00566 0.11388 31 5 C 1S -0.01178 0.00360 0.00311 0.00038 0.00760 32 2S -0.11711 0.20200 0.18169 0.00776 0.18102 33 2PX 0.03086 -0.04159 -0.03536 -0.00599 -0.03854 34 2PY -0.09953 -0.00428 0.01339 -0.03878 0.00670 35 2PZ -0.01927 -0.02135 -0.02056 0.00231 0.03928 36 3S 0.28609 -0.36535 -0.32414 -0.02379 -0.50205 37 3PX -0.30766 0.17932 0.20508 0.05286 0.08838 38 3PY 0.31784 -0.21165 0.19051 0.44798 -0.03084 39 3PZ -0.01707 -0.17579 -0.16837 0.01683 0.27696 40 4XX 0.24702 -0.18522 -0.24535 -0.04788 0.11406 41 4YY -0.21394 -0.07969 -0.00334 0.06153 0.09162 42 4ZZ 0.00993 0.17825 0.17021 -0.01577 -0.26148 43 4XY 0.13541 0.20655 -0.18200 -0.28962 0.00954 44 4XZ 0.16489 0.08732 0.07904 -0.02063 -0.18289 45 4YZ -0.11193 0.01558 -0.03723 -0.08906 0.02494 46 6 H 1S 0.21379 0.07701 0.01531 -0.03168 -0.00006 47 2S 0.05786 -0.21174 0.07744 0.27951 0.10155 48 3PX 0.08984 0.33179 -0.15163 -0.35930 -0.07274 49 3PY -0.15117 0.00170 -0.08759 -0.07908 0.11330 50 3PZ 0.01785 0.24501 0.13277 -0.10878 -0.24261 51 7 H 1S -0.08461 0.02217 0.07592 0.03096 -0.00222 52 2S -0.04156 0.05913 -0.22293 -0.26634 0.12562 53 3PX 0.03820 -0.10036 0.33939 0.31934 -0.12198 54 3PY -0.08602 0.10805 -0.08338 -0.16557 -0.08082 55 3PZ -0.03958 0.14774 0.24044 0.07802 -0.25069 56 8 H 1S -0.03984 -0.03543 -0.03439 0.00402 0.07210 57 2S -0.01796 0.24440 0.22914 -0.01130 -0.16916 58 3PX 0.08844 -0.23590 -0.25953 0.00141 0.38675 59 3PY 0.01840 0.17577 -0.13627 -0.20057 -0.03528 60 3PZ 0.01647 -0.08602 -0.08193 0.00692 0.11468 61 9 C 1S 0.02644 -0.00426 0.00137 0.00042 0.00777 62 2S 0.26292 -0.25231 0.07959 0.00945 0.19059 63 2PX 0.03135 -0.01685 0.01841 0.03609 0.01440 64 2PY -0.08828 0.04811 -0.00953 0.01358 -0.03848 65 2PZ 0.04325 0.02972 -0.00911 0.00225 0.03801 66 3S -0.64224 0.44704 -0.14174 -0.02705 -0.51905 67 3PX -0.28903 0.18022 0.20927 -0.42096 -0.01772 68 3PY 0.70901 -0.20095 0.17972 -0.17937 0.10313 69 3PZ 0.03830 0.24279 -0.07467 0.01597 0.26699 70 4XX 0.25810 0.15017 0.13706 -0.18789 0.10307 71 4YY -0.33172 0.20427 -0.24693 0.20012 0.08837 72 4ZZ -0.02293 -0.24504 0.07543 -0.01505 -0.25144 73 4XY 0.38902 -0.15664 -0.14643 0.20521 -0.01496 74 4XZ 0.15288 0.03803 -0.04626 0.08781 0.06739 75 4YZ -0.36479 -0.11452 0.01974 0.02702 -0.16619 76 10 H 1S -0.15575 -0.05221 0.05836 -0.03298 0.00322 77 2S -0.02167 0.04496 -0.22018 0.28467 0.09377 78 3PX 0.00218 -0.04699 -0.21549 0.25336 -0.06580 79 3PY -0.18944 -0.07402 0.29069 -0.27789 -0.10930 80 3PZ 0.02230 -0.24635 0.15019 -0.10944 -0.23071 81 11 H 1S -0.13491 -0.07635 -0.01825 0.03271 -0.00026 82 2S -0.01464 0.16477 0.15551 -0.27178 0.12425 83 3PX 0.12187 0.11005 0.00744 -0.01754 0.12764 84 3PY -0.13251 -0.21834 -0.28277 0.36834 -0.06583 85 3PZ 0.02655 -0.28941 0.01525 0.08057 -0.24097 86 12 H 1S 0.08992 0.04976 -0.01512 0.00404 0.07008 87 2S 0.04009 -0.32595 0.10103 -0.01013 -0.15612 88 3PX 0.07940 -0.20083 -0.14702 0.17852 -0.16012 89 3PY -0.17595 0.29424 -0.18208 0.10282 0.33802 90 3PZ -0.03672 0.11762 -0.03634 0.00669 0.10976 91 13 S 1S 0.00001 0.00003 0.00000 0.00007 0.00130 92 2S -0.00002 -0.00106 0.00016 -0.00257 -0.04523 93 2PX 0.03776 0.01041 0.01206 -0.00010 -0.00017 94 2PY -0.10345 -0.01200 0.01040 -0.00010 0.00030 95 2PZ -0.00002 0.00052 -0.00009 0.00133 0.02415 96 3S 0.00025 -0.00121 0.00020 -0.00316 -0.05354 97 3PX -0.17017 -0.03179 -0.03695 0.00024 0.00053 98 3PY 0.46615 0.03669 -0.03178 0.00026 -0.00090 99 3PZ 0.00011 -0.00185 0.00031 -0.00476 -0.08656 100 4S 0.00003 0.02146 -0.00334 0.05275 0.92256 101 4PX -0.06379 0.11730 0.13478 -0.00218 -0.00203 102 4PY 0.17426 -0.13483 0.11746 -0.00175 0.00363 103 4PZ -0.00005 0.00716 -0.00111 0.01768 0.30921 104 5XX -0.18569 0.07561 0.04305 0.00230 0.05751 105 5YY 0.18559 -0.07314 -0.04346 0.00420 0.05966 106 5ZZ 0.00002 -0.00530 0.00085 -0.01318 -0.23532 107 5XY -0.26403 0.04927 -0.08618 0.00163 -0.00129 108 5XZ -0.11958 0.06253 0.07154 -0.00080 -0.00131 109 5YZ 0.32745 -0.07222 0.06253 -0.00067 0.00210 86 87 88 89 90 V V V V V Eigenvalues -- 2.16386 2.16388 2.38459 2.42213 2.42228 1 1 C 1S -0.00459 0.00471 0.00205 -0.00032 -0.00021 2 2S -0.11906 0.12240 0.07952 -0.21197 -0.13114 3 2PX 0.01023 0.06072 0.03073 -0.02219 0.01877 4 2PY -0.06043 0.00953 0.04170 0.00035 -0.02380 5 2PZ -0.02568 0.02618 -0.02144 -0.03358 -0.02071 6 3S 0.25529 -0.26223 -0.26477 0.15676 0.09732 7 3PX 0.13292 0.09709 0.11693 0.38675 0.05719 8 3PY -0.06487 -0.10603 0.15958 0.35505 0.35324 9 3PZ -0.18940 0.19230 -0.16489 -0.14881 -0.09119 10 4XX 0.10702 0.27238 -0.01076 0.06676 -0.04142 11 4YY -0.25941 -0.11709 -0.13380 -0.12098 0.00850 12 4ZZ 0.20060 -0.20485 0.07441 0.11629 0.07139 13 4XY 0.09858 0.03526 -0.22896 -0.19695 -0.15126 14 4XZ -0.08464 0.11210 0.08986 0.12167 0.13424 15 4YZ -0.14309 0.12626 0.12204 0.22017 0.09251 16 2 H 1S -0.03364 -0.09254 -0.00126 -0.03712 -0.03304 17 2S 0.04189 0.26332 0.07644 0.18470 -0.01424 18 3PX -0.00344 0.19851 -0.07185 -0.08036 -0.08112 19 3PY 0.22438 0.22477 -0.29967 -0.28445 -0.27186 20 3PZ 0.11372 -0.16219 0.20436 0.21717 0.18318 21 3 H 1S 0.09353 0.03136 -0.00127 -0.04594 -0.01846 22 2S -0.26550 -0.03478 0.07688 0.06961 0.17163 23 3PX -0.16197 -0.21091 -0.26406 -0.32138 -0.11545 24 3PY -0.25915 -0.05633 -0.15749 -0.21413 -0.07305 25 3PZ 0.16047 -0.11646 0.20468 0.26157 0.11183 26 4 H 1S -0.09504 0.09726 0.00595 -0.06182 -0.03814 27 2S 0.17283 -0.17592 0.12498 0.09629 0.05898 28 3PX 0.01313 -0.29823 -0.19878 -0.27715 -0.16459 29 3PY 0.31747 -0.11380 -0.26978 -0.36966 -0.23309 30 3PZ -0.08542 0.08786 -0.01266 -0.01108 -0.00668 31 5 C 1S 0.00637 0.00162 0.00205 0.00033 -0.00018 32 2S 0.16527 0.04225 0.07952 0.21942 -0.11815 33 2PX -0.05711 -0.02151 -0.05149 -0.01502 0.00390 34 2PY 0.02143 -0.05781 0.00565 -0.01472 -0.03088 35 2PZ 0.03551 0.00891 -0.02144 0.03475 -0.01866 36 3S -0.35412 -0.09036 -0.26476 -0.16227 0.08766 37 3PX 0.04265 -0.01203 -0.19654 0.54022 -0.26637 38 3PY 0.04663 -0.19649 0.02226 0.03166 0.19971 39 3PZ 0.26142 0.06565 -0.16486 0.15388 -0.08240 40 4XX 0.05291 0.07605 -0.27485 0.21304 -0.13254 41 4YY 0.15785 -0.02332 0.13030 -0.15708 0.10269 42 4ZZ -0.27771 -0.06984 0.07441 -0.12019 0.06454 43 4XY -0.06840 0.30794 0.05236 -0.08942 -0.04647 44 4XZ -0.22650 -0.05961 -0.15062 0.25349 -0.14396 45 4YZ 0.03061 -0.01546 0.01663 -0.05779 -0.03939 46 6 H 1S -0.06332 0.07568 -0.00122 0.04710 -0.01564 47 2S 0.20811 -0.16857 0.07686 -0.07996 0.16706 48 3PX -0.15974 0.31439 0.29484 -0.38260 0.10928 49 3PY 0.10893 0.06993 0.08743 -0.09326 0.02983 50 3PZ -0.19749 -0.01568 0.20449 -0.26770 0.09593 51 7 H 1S -0.01966 -0.09648 -0.00128 0.03899 -0.03065 52 2S 0.10148 0.24673 0.07641 -0.18353 -0.02547 53 3PX -0.01774 -0.34087 0.26891 -0.27836 0.23861 54 3PY -0.12874 0.08652 -0.15021 0.14090 -0.11628 55 3PZ -0.18103 -0.07916 0.20449 -0.22787 0.16993 56 8 H 1S 0.13179 0.03319 0.00592 0.06388 -0.03449 57 2S -0.23900 -0.05981 0.12498 -0.09947 0.05339 58 3PX 0.35527 0.11753 0.33302 -0.47586 0.25465 59 3PY -0.10123 0.22862 -0.03698 0.04937 -0.03431 60 3PZ 0.11866 0.02993 -0.01265 0.01140 -0.00608 61 9 C 1S -0.00180 -0.00635 0.00206 -0.00001 0.00038 62 2S -0.04671 -0.16509 0.08039 -0.00748 0.24887 63 2PX 0.04792 -0.03903 0.02084 -0.03161 0.00510 64 2PY 0.03916 0.04709 -0.04752 -0.01338 -0.01422 65 2PZ -0.00999 -0.03529 -0.02132 -0.00118 0.03944 66 3S 0.10018 0.35384 -0.26581 0.00552 -0.18368 67 3PX 0.18049 -0.03405 0.07873 0.18306 -0.23794 68 3PY 0.06735 -0.05584 -0.17975 0.06039 0.55736 69 3PZ -0.07333 -0.25982 -0.16442 -0.00521 0.17484 70 4XX 0.15965 -0.18559 0.06829 0.05793 -0.11866 71 4YY -0.21881 -0.02356 -0.21259 -0.05977 0.18238 72 4ZZ 0.07805 0.27594 0.07393 0.00402 -0.13660 73 4XY -0.21848 0.02641 0.17588 -0.05203 -0.19236 74 4XZ -0.00530 -0.09704 0.06064 -0.05359 -0.11954 75 4YZ 0.06755 0.20520 -0.13835 -0.03314 0.26821 76 10 H 1S 0.09680 0.01708 -0.00113 -0.00997 0.04854 77 2S -0.24779 -0.09662 0.07645 -0.10473 -0.15303 78 3PX -0.17926 0.12113 -0.22274 -0.06598 0.27641 79 3PY 0.29958 0.04877 0.21103 0.07297 -0.28690 80 3PZ 0.08415 0.17955 0.20380 0.05046 -0.28022 81 11 H 1S -0.07357 0.06516 -0.00118 0.00699 0.04899 82 2S 0.16083 -0.21130 0.07645 0.11377 -0.14639 83 3PX 0.02231 -0.15217 -0.00419 0.00756 0.02414 84 3PY -0.31499 0.12639 0.30679 -0.07396 -0.40282 85 3PZ 0.02217 0.19674 0.20385 -0.03355 -0.28280 86 12 H 1S -0.03705 -0.13085 0.00629 -0.00209 0.07269 87 2S 0.06699 0.23693 0.12461 0.00328 -0.11326 88 3PX -0.17617 0.20613 -0.13396 -0.01290 0.21796 89 3PY -0.18877 -0.30456 0.30581 0.01219 -0.49805 90 3PZ -0.03340 -0.11786 -0.01255 -0.00038 0.01286 91 13 S 1S 0.00000 0.00000 -0.00131 0.00000 0.00000 92 2S 0.00003 0.00002 -0.02408 0.00000 0.00007 93 2PX -0.00764 -0.00102 0.00001 -0.00213 0.00086 94 2PY -0.00106 0.00757 -0.00002 -0.00087 -0.00211 95 2PZ -0.00005 -0.00008 -0.00423 0.00000 0.00003 96 3S 0.00007 0.00019 -0.10349 -0.00001 0.00000 97 3PX 0.04088 0.00555 -0.00008 0.07225 -0.02910 98 3PY 0.00568 -0.04066 0.00019 0.02915 0.07216 99 3PZ 0.00018 0.00028 -0.01940 0.00002 -0.00005 100 4S -0.00083 -0.00091 0.00333 0.00002 0.00009 101 4PX 0.18394 0.02566 -0.00015 0.17795 -0.07173 102 4PY 0.02533 -0.18419 0.00035 0.07167 0.17814 103 4PZ -0.00026 -0.00025 0.09859 0.00001 -0.00011 104 5XX 0.17074 0.08690 -0.01619 0.01590 -0.01371 105 5YY -0.17100 -0.08739 -0.01597 -0.01592 0.01389 106 5ZZ 0.00033 0.00042 -0.01576 0.00002 0.00004 107 5XY -0.10031 0.19751 -0.00013 -0.01598 -0.01832 108 5XZ -0.06996 -0.00973 0.00001 -0.02948 0.01187 109 5YZ -0.00994 0.06973 -0.00002 -0.01188 -0.02940 91 92 93 94 95 V V V V V Eigenvalues -- 2.59519 2.59527 2.62133 2.63295 2.63883 1 1 C 1S 0.00087 0.00142 -0.00081 0.00002 -0.00117 2 2S -0.03495 -0.05593 0.01124 -0.00071 0.05676 3 2PX -0.04580 0.01806 0.00578 -0.01865 0.00614 4 2PY 0.02394 -0.02899 0.00775 0.01357 0.01145 5 2PZ -0.02283 -0.03673 0.03327 0.00014 0.00090 6 3S 0.02898 0.04598 0.05283 0.00032 -0.02860 7 3PX -0.14792 0.06551 0.06813 0.39736 -0.33720 8 3PY 0.08406 -0.08872 0.09352 -0.29050 0.10745 9 3PZ -0.08601 -0.13829 0.23082 0.00279 -0.18278 10 4XX 0.08201 -0.15038 0.11815 -0.07410 0.00208 11 4YY -0.10033 0.12410 -0.04203 0.07664 -0.07109 12 4ZZ 0.02824 0.04225 -0.06627 -0.00190 0.02713 13 4XY 0.18207 0.18824 -0.29962 -0.03134 0.17751 14 4XZ -0.24425 0.36361 -0.20406 0.33932 -0.17677 15 4YZ 0.37773 0.04904 -0.27354 -0.25402 0.29987 16 2 H 1S -0.00315 -0.01001 -0.00008 0.01825 -0.01716 17 2S -0.13981 0.02781 0.08107 0.25339 -0.20664 18 3PX 0.02902 -0.07023 0.05688 -0.07226 0.02976 19 3PY 0.18423 0.18431 -0.29802 0.00863 0.18371 20 3PZ -0.16059 0.34353 -0.23935 0.27073 -0.10246 21 3 H 1S -0.00756 -0.00712 0.00004 -0.01814 0.02368 22 2S 0.08614 -0.11374 0.08213 -0.25141 0.09493 23 3PX 0.10455 0.23662 -0.30214 -0.03772 0.16886 24 3PY -0.04824 0.06835 -0.03369 0.06590 -0.02569 25 3PZ 0.37885 0.00584 -0.23702 -0.27583 0.33620 26 4 H 1S 0.00511 0.00833 0.00187 -0.00036 0.01995 27 2S 0.05729 0.09144 -0.17172 -0.00236 0.12390 28 3PX 0.25199 -0.30921 0.14707 -0.38361 0.24135 29 3PY -0.32852 -0.00057 0.19737 0.28530 -0.26429 30 3PZ -0.02036 -0.03097 0.03208 0.00106 -0.00813 31 5 C 1S 0.00077 -0.00148 -0.00081 -0.00001 0.00274 32 2S -0.03104 0.05822 0.01115 0.00077 -0.13257 33 2PX 0.01282 -0.00993 -0.00960 -0.00272 0.02960 34 2PY 0.05196 0.02957 0.00107 -0.02289 -0.00333 35 2PZ -0.02033 0.03816 0.03328 0.00001 -0.00207 36 3S 0.02578 -0.04789 0.05288 -0.00040 0.06702 37 3PX 0.03703 -0.02330 -0.11520 0.05574 -0.25887 38 3PY 0.17254 0.09701 0.01167 0.48913 0.06207 39 3PZ -0.07641 0.14378 0.23093 -0.00226 0.42570 40 4XX 0.12934 -0.16944 -0.22707 0.01873 -0.22638 41 4YY -0.14464 0.19749 0.30326 -0.01993 0.38460 42 4ZZ 0.02411 -0.04468 -0.06627 0.00062 -0.06071 43 4XY 0.12878 0.13509 0.06834 0.08976 0.08801 44 4XZ -0.09231 0.28955 0.33924 0.04507 0.31898 45 4YZ 0.45071 0.20340 -0.03829 0.42164 -0.00356 46 6 H 1S -0.00711 0.00765 -0.00005 0.01827 -0.00568 47 2S 0.09380 0.10758 0.08111 0.25167 0.14510 48 3PX -0.02092 0.21277 0.22963 0.02405 0.31653 49 3PY -0.09993 0.13464 0.19918 -0.07106 0.23686 50 3PZ 0.37743 -0.03176 -0.23876 0.27487 -0.25000 51 7 H 1S -0.00244 0.01015 0.00001 -0.01816 -0.00957 52 2S -0.14131 -0.01815 0.08217 -0.25316 0.11465 53 3PX -0.14858 0.09804 0.18065 -0.04185 0.24829 54 3PY 0.09095 -0.18374 -0.24420 -0.06053 -0.30608 55 3PZ -0.18380 -0.33173 -0.23779 -0.27192 -0.29294 56 8 H 1S 0.00458 -0.00865 0.00186 0.00027 -0.04623 57 2S 0.05065 -0.09522 -0.17179 0.00169 -0.28794 58 3PX 0.05585 -0.21452 -0.24462 -0.05188 -0.16400 59 3PY -0.42235 -0.19860 0.02807 -0.47542 -0.01656 60 3PZ -0.01756 0.03262 0.03208 -0.00031 0.01729 61 9 C 1S -0.00167 0.00006 -0.00082 0.00000 -0.00157 62 2S 0.06565 -0.00229 0.01127 0.00003 0.07564 63 2PX 0.00780 0.05478 0.00384 0.02118 0.00555 64 2PY -0.01284 0.02455 -0.00882 0.00926 -0.01611 65 2PZ 0.04320 -0.00145 0.03318 0.00006 0.00122 66 3S -0.05372 0.00187 0.05280 0.00000 -0.03816 67 3PX 0.02154 0.18118 0.04725 -0.44720 -0.34529 68 3PY -0.03249 0.08083 -0.10573 -0.19607 0.01308 69 3PZ 0.16254 -0.00559 0.23096 0.00032 -0.24264 70 4XX 0.16939 -0.12157 0.22215 0.05862 -0.11221 71 4YY -0.13735 0.12024 -0.14604 -0.05832 0.02219 72 4ZZ -0.05076 0.00200 -0.06634 -0.00028 0.03444 73 4XY 0.20086 0.11612 0.23065 -0.06132 -0.21023 74 4XZ -0.10526 0.45827 -0.13608 -0.38534 -0.19997 75 4YZ 0.28214 0.18959 0.31309 -0.16810 -0.28523 76 10 H 1S 0.01016 0.00231 -0.00008 0.01792 0.02318 77 2S 0.04608 -0.13460 0.08115 0.25080 0.06638 78 3PX -0.24150 0.02767 -0.28705 0.04674 0.22013 79 3PY 0.08542 -0.08596 0.09948 0.05668 -0.03737 80 3PZ -0.21656 -0.31062 -0.23890 0.27035 0.35820 81 11 H 1S 0.00995 -0.00297 -0.00002 -0.01784 -0.01454 82 2S 0.05513 0.13106 0.08212 -0.25062 -0.21429 83 3PX 0.09780 -0.05138 0.12133 0.07395 -0.03368 84 3PY 0.24017 0.06228 0.27855 -0.00292 -0.23515 85 3PZ -0.19508 0.32474 -0.23764 -0.27123 -0.04876 86 12 H 1S -0.00971 0.00031 0.00188 -0.00003 0.02637 87 2S -0.10775 0.00378 -0.17178 -0.00025 0.16399 88 3PX 0.07255 -0.43191 0.09791 0.43447 0.26166 89 3PY -0.20497 -0.18114 -0.22588 0.18978 0.21496 90 3PZ 0.03690 -0.00140 0.03196 0.00016 -0.00965 91 13 S 1S 0.00001 0.00000 0.00019 0.00000 0.00000 92 2S -0.00001 0.00000 0.01020 0.00002 0.00000 93 2PX 0.00239 -0.00598 -0.00001 -0.00011 0.01522 94 2PY -0.00598 -0.00239 0.00002 -0.00005 -0.00295 95 2PZ -0.00001 0.00000 -0.01124 -0.00003 0.00000 96 3S 0.00047 -0.00005 0.01888 -0.00015 0.00013 97 3PX -0.00921 0.02306 0.00002 0.00053 -0.07742 98 3PY 0.02308 0.00921 -0.00006 0.00024 0.01500 99 3PZ 0.00004 -0.00001 0.04252 0.00010 -0.00002 100 4S -0.00091 0.00006 -0.13618 0.00014 -0.00024 101 4PX -0.00017 0.00081 -0.00007 -0.00155 0.22463 102 4PY 0.00062 0.00022 0.00016 -0.00073 -0.04345 103 4PZ -0.00041 0.00004 -0.17772 -0.00016 -0.00010 104 5XX 0.02783 -0.03237 -0.01107 -0.00010 0.01915 105 5YY -0.02805 0.03239 -0.01109 0.00008 -0.01918 106 5ZZ -0.00008 0.00001 0.06672 0.00021 -0.00007 107 5XY 0.03737 0.03226 0.00001 0.00012 -0.00321 108 5XZ -0.00477 0.01184 0.00004 0.00001 -0.00044 109 5YZ 0.01184 0.00477 -0.00005 0.00001 0.00006 96 97 98 99 100 V V V V V Eigenvalues -- 2.63884 2.93727 2.99008 2.99010 3.18690 1 1 C 1S -0.00249 -0.08028 -0.09704 0.05432 0.00070 2 2S 0.12032 0.66460 0.70003 -0.39197 0.06350 3 2PX 0.01655 -0.12035 -0.12476 0.11198 0.12443 4 2PY 0.02132 -0.16332 -0.20726 0.08483 0.16697 5 2PZ 0.00187 0.06584 0.09874 -0.05564 0.48730 6 3S -0.06086 0.33033 0.77441 -0.43346 -0.11641 7 3PX -0.01125 -0.14334 -0.15632 0.09983 0.04881 8 3PY -0.28917 -0.19479 -0.22322 0.11604 0.06528 9 3PZ -0.38605 0.05888 0.11655 -0.06511 0.32284 10 4XX -0.19246 -0.09090 -0.09122 0.02913 -0.37912 11 4YY 0.04946 -0.20111 -0.22309 0.14711 -0.28653 12 4ZZ 0.05455 -0.02665 0.00850 -0.00500 0.63734 13 4XY 0.30132 -0.20397 -0.28261 0.15033 0.17174 14 4XZ 0.29691 0.11639 0.16608 -0.10731 -0.02530 15 4YZ 0.13869 0.15816 0.23868 -0.12285 -0.03803 16 2 H 1S 0.01684 -0.18043 -0.23131 0.14261 0.23318 17 2S -0.04408 -0.22296 -0.32472 0.20751 0.14452 18 3PX -0.07142 -0.41330 -0.49140 0.31611 0.30373 19 3PY 0.34720 0.04924 0.05858 -0.03950 -0.02897 20 3PZ 0.35306 -0.12610 -0.15451 0.10787 0.11189 21 3 H 1S -0.00301 -0.18032 -0.24269 0.12249 0.23299 22 2S -0.19135 -0.22309 -0.34641 0.16843 0.14443 23 3PX 0.35217 0.16886 0.21676 -0.10270 -0.11699 24 3PY 0.08654 -0.37988 -0.48359 0.23336 0.28098 25 3PZ 0.13905 -0.12738 -0.17445 0.07603 0.11278 26 4 H 1S 0.04189 -0.17104 -0.22495 0.12615 -0.45128 27 2S 0.26095 -0.18523 -0.35091 0.19624 -0.29110 28 3PX -0.22424 0.01644 0.01639 -0.02086 0.03851 29 3PY -0.01614 0.02103 0.03087 -0.00889 0.05019 30 3PZ -0.01535 0.40807 0.53495 -0.29976 0.66725 31 5 C 1S 0.00021 -0.08027 0.09557 0.05687 0.00070 32 2S -0.01049 0.66456 -0.68950 -0.41030 0.06355 33 2PX 0.00217 0.20161 -0.23316 -0.14461 -0.20686 34 2PY -0.00223 -0.02236 0.04943 -0.02352 0.02355 35 2PZ -0.00020 0.06583 -0.09735 -0.05802 0.48717 36 3S 0.00521 0.33022 -0.76267 -0.45384 -0.11647 37 3PX -0.06189 0.24037 -0.26598 -0.16000 -0.08087 38 3PY -0.36630 -0.02663 0.03640 0.00631 0.00975 39 3PZ 0.03436 0.05889 -0.11469 -0.06831 0.32268 40 4XX -0.03785 -0.32651 0.40047 0.23324 -0.18063 41 4YY 0.05079 0.03453 -0.09087 -0.04893 -0.48488 42 4ZZ -0.00519 -0.02667 -0.00838 -0.00509 0.63717 43 4XY -0.09355 0.04683 -0.05148 -0.05711 -0.03850 44 4XZ -0.01365 -0.19513 0.28362 0.17073 0.04520 45 4YZ -0.35564 0.02170 -0.03959 -0.00545 -0.00611 46 6 H 1S -0.02321 -0.18033 0.23938 0.12893 0.23372 47 2S -0.15662 -0.22304 0.34191 0.17755 0.14501 48 3PX -0.01799 0.16454 -0.20545 -0.10730 -0.12749 49 3PY 0.06092 -0.38197 0.48121 0.24675 0.27763 50 3PZ -0.26494 -0.12686 0.17172 0.08035 0.11275 51 7 H 1S 0.02201 -0.18036 0.22743 0.14877 0.23234 52 2S 0.17749 -0.22299 0.31910 0.21595 0.14386 53 3PX 0.07169 0.24413 -0.28527 -0.19310 -0.18405 54 3PY 0.00643 0.33678 -0.39358 -0.26949 -0.24171 55 3PZ 0.22107 -0.12660 0.15215 0.11239 0.11187 56 8 H 1S -0.00369 -0.17102 0.22155 0.13197 -0.45116 57 2S -0.02337 -0.18519 0.34557 0.20555 -0.29093 58 3PX 0.02985 -0.02656 0.03320 0.02145 -0.06292 59 3PY 0.38790 0.00273 -0.00996 0.00860 0.00665 60 3PZ 0.00156 0.40802 -0.52692 -0.31365 0.66706 61 9 C 1S 0.00228 -0.08026 0.00147 -0.11119 0.00067 62 2S -0.10975 0.66456 -0.01061 0.80230 0.06423 63 2PX -0.01073 -0.08143 0.04336 -0.11027 0.08272 64 2PY 0.02221 0.18589 0.01497 0.25313 -0.18977 65 2PZ -0.00176 0.06587 -0.00146 0.11336 0.48464 66 3S 0.05551 0.33020 -0.01179 0.88729 -0.11640 67 3PX -0.10926 -0.09713 0.01382 -0.12519 0.03185 68 3PY -0.28612 0.22156 0.00157 0.28625 -0.07355 69 3PZ 0.35119 0.05878 -0.00184 0.13352 0.32070 70 4XX 0.27917 -0.02043 -0.01506 0.01663 -0.43580 71 4YY -0.14846 -0.27124 0.01979 -0.37654 -0.22647 72 4ZZ -0.05007 -0.02689 -0.00012 0.00954 0.63368 73 4XY 0.18063 0.15709 0.01248 0.24671 -0.13143 74 4XZ -0.29307 0.07877 -0.01606 0.13344 -0.01827 75 4YZ 0.15768 -0.17981 -0.00221 -0.30502 0.04132 76 10 H 1S 0.00671 -0.18042 -0.00791 -0.27175 0.23191 77 2S 0.20409 -0.22300 -0.01731 -0.38499 0.14338 78 3PX -0.29266 0.24878 0.01831 0.35218 -0.17533 79 3PY 0.15814 0.33349 0.02188 0.47062 -0.24714 80 3PZ -0.08372 -0.12661 -0.01622 -0.18858 0.11154 81 11 H 1S -0.01927 -0.18043 0.01512 -0.27141 0.23152 82 2S 0.01020 -0.22300 0.02754 -0.38440 0.14301 83 3PX 0.14314 -0.41371 0.04403 -0.58367 0.29995 84 3PY 0.28938 0.04324 -0.00304 0.06018 -0.03861 85 3PZ -0.36433 -0.12681 0.02129 -0.18833 0.11149 86 12 H 1S -0.03829 -0.17093 0.00344 -0.25785 -0.44881 87 2S -0.23737 -0.18516 0.00533 -0.40185 -0.28919 88 3PX 0.25936 0.01064 -0.01168 0.01565 0.02513 89 3PY -0.03164 -0.02447 -0.00454 -0.03661 -0.05774 90 3PZ 0.01416 0.40792 -0.00811 0.61298 0.66371 91 13 S 1S 0.00000 0.01491 0.00000 0.00000 0.00016 92 2S 0.00000 -0.10627 0.00000 0.00000 -0.01026 93 2PX 0.00295 0.00000 0.02210 0.01004 0.00001 94 2PY 0.01522 0.00000 0.01003 -0.02211 -0.00001 95 2PZ 0.00000 -0.01556 0.00000 0.00000 0.00330 96 3S -0.00010 0.41995 -0.00001 0.00003 -0.01108 97 3PX -0.01499 -0.00002 -0.07885 -0.03581 -0.00003 98 3PY -0.07745 0.00003 -0.03578 0.07889 0.00005 99 3PZ 0.00001 0.05142 0.00000 0.00002 -0.02733 100 4S 0.00016 0.62379 -0.00004 -0.00001 0.24252 101 4PX 0.04371 0.00006 -0.13019 -0.05921 -0.00006 102 4PY 0.22437 -0.00009 -0.05919 0.13028 0.00000 103 4PZ 0.00010 0.22988 -0.00002 -0.00002 0.02617 104 5XX -0.00272 -0.21165 -0.06329 -0.05990 0.00858 105 5YY 0.00273 -0.21163 0.06330 0.05995 0.00865 106 5ZZ 0.00006 -0.27440 0.00000 0.00001 -0.05211 107 5XY -0.02210 -0.00001 0.06920 -0.07307 -0.00006 108 5XZ -0.00012 0.00000 -0.09309 -0.04228 -0.00007 109 5YZ -0.00039 -0.00001 -0.04226 0.09315 0.00014 101 102 103 104 105 V V V V V Eigenvalues -- 3.20241 3.20243 3.21844 3.22610 3.22616 1 1 C 1S -0.00074 -0.00071 0.00000 0.00009 -0.00007 2 2S 0.08884 0.08426 0.00002 -0.05658 0.03306 3 2PX 0.16216 -0.35814 0.40050 0.13838 0.44784 4 2PY -0.31465 0.07824 -0.29516 -0.29421 -0.21766 5 2PZ -0.37445 -0.35531 -0.00081 -0.37693 0.21930 6 3S -0.07218 -0.06836 -0.00016 0.06733 -0.03932 7 3PX 0.09942 -0.34406 0.44150 0.08844 0.25049 8 3PY -0.32315 0.01636 -0.32532 -0.15505 -0.13193 9 3PZ -0.31548 -0.29937 -0.00099 -0.31858 0.18556 10 4XX -0.01583 0.56068 -0.45863 0.03446 -0.61577 11 4YY 0.47890 -0.11816 0.45720 0.48533 0.31008 12 4ZZ -0.51466 -0.49155 0.00135 -0.50685 0.29800 13 4XY -0.24998 -0.03327 -0.16291 -0.21943 -0.08337 14 4XZ -0.16766 0.22603 -0.30544 -0.16005 -0.30000 15 4YZ 0.17964 -0.11494 0.22640 0.14625 0.20621 16 2 H 1S 0.08244 -0.43201 0.40904 0.03685 0.45424 17 2S 0.02513 -0.34804 0.37852 0.02305 0.34378 18 3PX 0.08447 -0.59794 0.54850 0.07301 0.64674 19 3PY 0.01101 0.06976 -0.03641 -0.00728 -0.06190 20 3PZ 0.03237 -0.20274 0.19546 0.01468 0.20785 21 3 H 1S -0.42730 0.10357 -0.40882 -0.37837 -0.25445 22 2S -0.34658 0.04253 -0.37846 -0.28862 -0.18822 23 3PX 0.24196 -0.02636 0.19630 0.20407 0.14716 24 3PY -0.54525 0.11101 -0.51261 -0.48965 -0.35198 25 3PZ -0.20281 0.04268 -0.19709 -0.17587 -0.11567 26 4 H 1S 0.37244 0.35460 -0.00013 0.34563 -0.20216 27 2S 0.29740 0.28306 0.00017 0.32513 -0.19019 28 3PX -0.02631 -0.01427 -0.01945 -0.01344 0.03720 29 3PY -0.02280 -0.02970 0.01442 -0.04350 0.00375 30 3PZ -0.51702 -0.49229 0.00011 -0.53989 0.31575 31 5 C 1S -0.00025 0.00099 -0.00001 -0.00010 -0.00006 32 2S 0.02881 -0.11894 0.00003 0.05704 0.03231 33 2PX 0.00036 -0.22161 0.05520 -0.12397 -0.14223 34 2PY -0.45114 -0.08356 0.49449 0.29636 -0.47985 35 2PZ -0.11922 0.50239 -0.00070 0.37932 0.21512 36 3S -0.02339 0.09662 0.00022 -0.06770 -0.03847 37 3PX 0.02190 -0.27821 0.06073 -0.05472 -0.07221 38 3PY -0.38884 -0.06161 0.54506 0.16774 -0.27513 39 3PZ -0.10050 0.42327 -0.00039 0.32073 0.18188 40 4XX -0.06069 -0.15829 0.10515 -0.09071 -0.18669 41 4YY 0.20797 -0.46527 -0.10369 -0.43352 -0.11133 42 4ZZ -0.16398 0.69273 -0.00145 0.51114 0.29055 43 4XY -0.46659 -0.15970 0.54007 0.27078 -0.54246 44 4XZ 0.02288 0.06809 -0.04176 -0.00084 0.05283 45 4YZ 0.33774 0.07330 -0.37793 -0.21121 0.36349 46 6 H 1S -0.41436 0.14577 0.40854 0.37564 -0.25897 47 2S -0.31359 0.15314 0.37804 0.28657 -0.19177 48 3PX 0.23276 -0.07536 -0.24317 -0.21954 0.16145 49 3PY -0.51066 0.21888 0.49182 0.47853 -0.35288 50 3PZ -0.19244 0.07434 0.19623 0.17396 -0.11732 51 7 H 1S 0.30456 0.31773 -0.40943 -0.03164 0.45439 52 2S 0.21075 0.27833 -0.37892 -0.01909 0.34379 53 3PX -0.24796 -0.26178 0.34571 0.03961 -0.39350 54 3PY -0.31077 -0.37850 0.42786 0.05258 -0.51725 55 3PZ 0.13813 0.15311 -0.19634 -0.01236 0.20866 56 8 H 1S 0.11868 -0.50050 0.00079 -0.34822 -0.19771 57 2S 0.09469 -0.39968 0.00057 -0.32765 -0.18590 58 3PX 0.01177 -0.04519 -0.00258 -0.04134 -0.02746 59 3PY 0.00826 0.00703 -0.02408 0.02005 -0.02462 60 3PZ -0.16457 0.69490 -0.00119 0.54394 0.30876 61 9 C 1S 0.00098 -0.00028 -0.00001 0.00001 0.00010 62 2S -0.11701 0.03456 -0.00001 -0.00042 -0.06567 63 2PX -0.03623 -0.42983 -0.45574 0.51886 -0.07510 64 2PY -0.24357 -0.12083 -0.19945 0.22862 0.16343 65 2PZ 0.49637 -0.14729 -0.00052 -0.00283 -0.43741 66 3S 0.09496 -0.02821 0.00012 0.00043 0.07831 67 3PX 0.00385 -0.37898 -0.50237 0.29643 -0.03541 68 3PY -0.28890 -0.08000 -0.21993 0.13052 0.07651 69 3PZ 0.41770 -0.12401 -0.00041 -0.00248 -0.36959 70 4XX -0.33777 0.43423 0.35246 -0.39218 0.39539 71 4YY -0.27848 -0.25166 -0.35213 0.39646 0.20936 72 4ZZ 0.68435 -0.20270 -0.00033 -0.00419 -0.58976 73 4XY -0.24770 -0.28264 -0.37511 0.42150 0.11113 74 4XZ 0.06632 0.31241 0.34803 -0.38711 0.01291 75 4YZ 0.09337 0.11770 0.15224 -0.16959 -0.02256 76 10 H 1S 0.33389 0.28677 0.40863 -0.41198 -0.19604 77 2S 0.28950 0.19564 0.37840 -0.30925 -0.15263 78 3PX -0.29500 -0.20700 -0.30475 0.34728 0.15176 79 3PY -0.38012 -0.30911 -0.45672 0.48844 0.21403 80 3PZ 0.16038 0.12964 0.19597 -0.18812 -0.09187 81 11 H 1S 0.12411 -0.42250 -0.40899 0.40933 -0.20077 82 2S 0.13636 -0.32172 -0.37883 0.30713 -0.15629 83 3PX 0.20223 -0.56942 -0.54280 0.59084 -0.26711 84 3PY -0.00304 0.07044 0.08578 -0.07547 0.03448 85 3PZ 0.06411 -0.19637 -0.19642 0.18714 -0.09418 86 12 H 1S -0.49460 0.14662 0.00032 0.00273 0.40173 87 2S -0.39417 0.11701 0.00030 0.00268 0.37752 88 3PX 0.02055 0.00335 0.02223 0.02861 -0.02007 89 3PY -0.04038 0.01610 0.00976 0.01288 0.04571 90 3PZ 0.68649 -0.20358 -0.00052 -0.00428 -0.62727 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00004 0.00001 0.00001 0.00000 0.00001 93 2PX -0.00005 0.00039 0.00000 0.00222 0.00096 94 2PY 0.00039 0.00006 0.00000 0.00096 -0.00224 95 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 96 3S 0.00002 0.00001 -0.00011 0.00000 0.00013 97 3PX -0.00038 0.00317 0.00000 -0.01605 -0.00693 98 3PY 0.00316 0.00037 0.00001 -0.00693 0.01609 99 3PZ -0.00002 -0.00001 0.00009 0.00002 0.00008 100 4S 0.00076 -0.00020 0.00003 -0.00001 -0.00044 101 4PX -0.00416 0.03574 0.00005 0.11276 0.04839 102 4PY 0.03536 0.00438 0.00004 0.04839 -0.11251 103 4PZ 0.00013 -0.00005 0.00009 0.00001 -0.00004 104 5XX 0.01581 -0.03214 0.00003 0.02532 0.02302 105 5YY -0.01585 0.03215 -0.00003 -0.02533 -0.02312 106 5ZZ -0.00016 0.00003 0.00009 0.00000 0.00004 107 5XY 0.03712 0.01827 -0.00005 -0.02667 0.02920 108 5XZ 0.00394 -0.03098 -0.00002 0.01010 0.00428 109 5YZ -0.03106 -0.00391 -0.00002 0.00431 -0.01002 106 107 108 109 V V V V Eigenvalues -- 3.70235 4.20638 4.23992 4.23993 1 1 C 1S -0.06689 0.27673 0.00117 -0.40548 2 2S 0.33319 -1.47925 -0.00615 2.16674 3 2PX 0.03151 -0.05651 -0.01642 0.04966 4 2PY 0.04284 -0.07674 0.01182 0.06752 5 2PZ -0.02016 0.03893 0.00017 -0.04353 6 3S 0.12761 -1.73183 -0.00590 2.00007 7 3PX -0.00108 -0.21396 0.17716 0.17939 8 3PY -0.00144 -0.29143 -0.13193 0.24268 9 3PZ -0.06081 0.12316 -0.00057 -0.00974 10 4XX -0.28778 1.12720 0.00411 -1.67993 11 4YY -0.21350 1.07122 0.00520 -1.60246 12 4ZZ -0.33175 1.17377 0.00499 -1.71541 13 4XY 0.13744 -0.10380 -0.00055 0.14361 14 4XZ -0.08943 0.04963 0.00020 -0.08304 15 4YZ -0.12156 0.06741 0.00042 -0.11297 16 2 H 1S 0.09644 -0.13644 0.02124 0.22124 17 2S -0.04951 0.17113 0.15544 -0.23482 18 3PX 0.08249 -0.17940 0.02258 0.27925 19 3PY -0.01980 0.02211 0.02788 -0.06416 20 3PZ 0.04098 -0.06513 0.01095 0.09349 21 3 H 1S 0.09643 -0.13645 -0.02236 0.22126 22 2S -0.04955 0.17072 -0.15451 -0.23569 23 3PX -0.04316 0.07398 -0.01915 -0.14376 24 3PY 0.07291 -0.16473 -0.03125 0.24739 25 3PZ 0.04120 -0.06583 -0.01148 0.09439 26 4 H 1S 0.11357 -0.13456 -0.00061 0.19042 27 2S -0.02130 0.10846 0.00134 -0.34998 28 3PX -0.00834 -0.00215 -0.03021 -0.03667 29 3PY -0.01097 -0.00359 0.02257 -0.04885 30 3PZ -0.09958 0.20838 0.00081 -0.27460 31 5 C 1S -0.06689 0.27668 0.35059 0.20379 32 2S 0.33322 -1.47899 -1.87340 -1.08900 33 2PX -0.05285 0.09470 0.07315 0.03996 34 2PY 0.00588 -0.01048 0.00213 -0.02202 35 2PZ -0.02016 0.03894 0.03766 0.02186 36 3S 0.12762 -1.73163 -1.72938 -1.00523 37 3PX 0.00181 0.35928 0.24718 0.17173 38 3PY -0.00016 -0.04000 -0.13919 0.17299 39 3PZ -0.06082 0.12317 0.00842 0.00490 40 4XX -0.12900 1.00718 1.30905 0.76110 41 4YY -0.37230 1.19085 1.52895 0.88864 42 4ZZ -0.33176 1.17358 1.48320 0.86209 43 4XY -0.03159 0.02382 0.02813 0.01721 44 4XZ 0.14998 -0.08319 -0.12049 -0.07002 45 4YZ -0.01669 0.00923 0.01343 0.00772 46 6 H 1S 0.09645 -0.13642 -0.20225 -0.09237 47 2S -0.04952 0.17089 0.12544 0.25215 48 3PX -0.02429 0.07079 0.09086 0.01154 49 3PY 0.08124 -0.16616 -0.23975 -0.13203 50 3PZ 0.04111 -0.06554 -0.08696 -0.03758 51 7 H 1S 0.09642 -0.13641 -0.18031 -0.13005 52 2S -0.04956 0.17094 0.28131 -0.01568 53 3PX -0.04140 0.10546 0.10472 0.10277 54 3PY -0.07397 0.14669 0.21573 0.12353 55 3PZ 0.04107 -0.06538 -0.07550 -0.05685 56 8 H 1S 0.11358 -0.13454 -0.16466 -0.09570 57 2S -0.02130 0.10840 0.30256 0.17602 58 3PX 0.01371 0.00414 -0.05042 -0.03410 59 3PY -0.00148 -0.00053 0.02458 -0.02907 60 3PZ -0.09959 0.20836 0.23745 0.13795 61 9 C 1S -0.06691 0.27666 -0.35177 0.20177 62 2S 0.33327 -1.47888 1.87974 -1.07816 63 2PX 0.02136 -0.03824 0.01998 -0.03282 64 2PY -0.04875 0.08728 -0.07066 0.03117 65 2PZ -0.02020 0.03898 -0.03787 0.02173 66 3S 0.12768 -1.73155 1.73523 -0.99531 67 3PX -0.00072 -0.14520 0.20566 0.11535 68 3PY 0.00159 0.33111 -0.19565 0.21446 69 3PZ -0.06077 0.12303 -0.00839 0.00500 70 4XX -0.33526 1.16274 -1.50064 0.86015 71 4YY -0.16617 1.03519 -1.34702 0.77318 72 4ZZ -0.33178 1.17342 -1.48816 0.85359 73 4XY -0.10590 0.07987 -0.09563 0.05548 74 4XZ -0.06057 0.03358 -0.04884 0.02793 75 4YZ 0.13825 -0.07662 0.11134 -0.06389 76 10 H 1S 0.09646 -0.13639 0.18107 -0.12901 77 2S -0.04949 0.17085 -0.28122 -0.01737 78 3PX -0.05826 0.10858 -0.17519 0.08627 79 3PY -0.06165 0.14437 -0.16503 0.13397 80 3PZ 0.04106 -0.06538 0.07582 -0.05643 81 11 H 1S 0.09644 -0.13639 0.20279 -0.09118 82 2S -0.04951 0.17069 -0.12708 0.25166 83 3PX 0.08479 -0.17973 0.25667 -0.12794 84 3PY 0.00103 0.01810 -0.01514 -0.02844 85 3PZ 0.04110 -0.06549 0.08709 -0.03702 86 12 H 1S 0.11358 -0.13457 0.16523 -0.09475 87 2S -0.02135 0.10856 -0.30363 0.17393 88 3PX -0.00551 -0.00172 -0.03839 -0.01780 89 3PY 0.01265 0.00379 0.04104 -0.04096 90 3PZ -0.09957 0.20830 -0.23824 0.13669 91 13 S 1S 0.15779 0.03931 -0.00001 0.00001 92 2S -0.74379 -0.25689 0.00000 -0.00003 93 2PX 0.00000 0.00000 0.00223 0.00165 94 2PY 0.00000 0.00000 -0.00166 0.00224 95 2PZ 0.01620 0.00932 -0.00001 0.00001 96 3S 5.97269 1.49784 -0.00031 0.00030 97 3PX 0.00002 0.00000 0.08598 0.06362 98 3PY -0.00003 -0.00002 -0.06360 0.08598 99 3PZ -0.09334 0.00209 0.00005 -0.00002 100 4S -0.12899 2.05379 0.00030 0.00011 101 4PX 0.00001 -0.00003 0.24744 0.18301 102 4PY -0.00002 -0.00003 -0.18316 0.24746 103 4PZ 0.13261 0.81772 0.00015 0.00004 104 5XX -2.62442 -0.77934 0.00710 0.00211 105 5YY -2.62444 -0.77939 -0.00693 -0.00237 106 5ZZ -2.58812 -0.81802 0.00012 -0.00014 107 5XY 0.00001 0.00002 0.00252 -0.00811 108 5XZ 0.00001 0.00001 -0.00757 -0.00559 109 5YZ -0.00002 -0.00001 0.00558 -0.00755 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05303 2 2S -0.05811 0.31053 3 2PX 0.00775 -0.01513 0.39926 4 2PY 0.01054 -0.02059 -0.04497 0.37122 5 2PZ -0.00568 0.01243 0.02702 0.03673 0.41093 6 3S -0.19492 0.31287 -0.00020 -0.00029 -0.00636 7 3PX -0.00572 0.00611 0.19315 -0.03036 0.01452 8 3PY -0.00778 0.00829 -0.03036 0.17427 0.01981 9 3PZ 0.00175 -0.00033 0.01695 0.02305 0.19435 10 4XX -0.01484 -0.00682 -0.00994 0.00368 -0.01046 11 4YY -0.01510 -0.00685 0.01156 -0.00133 -0.00945 12 4ZZ -0.01472 -0.00688 0.00275 0.00359 0.01672 13 4XY -0.00046 -0.00005 0.00671 0.01514 0.00200 14 4XZ 0.00020 0.00014 -0.01411 0.00245 0.00435 15 4YZ 0.00028 0.00019 0.00245 -0.01268 0.00577 16 2 H 1S -0.05858 0.11372 -0.25072 0.03172 -0.08822 17 2S -0.01233 0.03315 -0.17194 0.01479 -0.05686 18 3PX -0.00550 0.01002 -0.00692 0.00083 -0.00437 19 3PY 0.00075 -0.00122 -0.00042 0.00684 0.00030 20 3PZ -0.00193 0.00353 -0.00371 0.00047 0.00565 21 3 H 1S -0.05859 0.11374 0.10423 -0.22990 -0.08903 22 2S -0.01234 0.03317 0.06486 -0.15966 -0.05737 23 3PX 0.00233 -0.00412 0.00553 0.00342 0.00159 24 3PY -0.00503 0.00920 0.00467 -0.00558 -0.00412 25 3PZ -0.00195 0.00356 0.00156 -0.00344 0.00562 26 4 H 1S -0.05860 0.11468 0.02002 0.02636 0.26532 27 2S -0.01055 0.03019 0.00640 0.00812 0.19266 28 3PX 0.00042 -0.00070 0.00674 -0.00034 0.00043 29 3PY 0.00055 -0.00092 -0.00034 0.00653 0.00062 30 3PZ 0.00573 -0.01053 -0.00047 -0.00059 -0.00814 31 5 C 1S -0.00162 0.00325 0.01069 0.00171 0.00350 32 2S 0.00325 -0.00582 -0.01882 -0.00213 -0.00476 33 2PX -0.00850 0.01432 0.05405 0.02661 0.00245 34 2PY -0.00670 0.01240 0.02177 0.00944 -0.01033 35 2PZ 0.00350 -0.00474 0.00593 -0.00880 -0.00477 36 3S 0.00188 -0.00694 -0.06830 -0.00804 -0.03444 37 3PX -0.00210 0.00458 0.03909 0.02178 0.01127 38 3PY -0.00514 0.00708 0.00117 -0.00187 -0.01715 39 3PZ 0.00242 -0.00254 0.02154 -0.00938 -0.00395 40 4XX -0.00049 0.00054 0.00121 0.00216 -0.00145 41 4YY -0.00070 0.00116 0.00220 0.00060 0.00003 42 4ZZ 0.00043 -0.00087 -0.00219 -0.00233 0.00208 43 4XY -0.00079 0.00142 0.00525 0.00342 -0.00083 44 4XZ 0.00058 -0.00125 -0.00376 -0.00215 0.00047 45 4YZ 0.00032 -0.00056 0.00004 0.00047 -0.00044 46 6 H 1S 0.00183 -0.00395 -0.00889 -0.00096 0.00341 47 2S -0.00144 0.00080 -0.00302 -0.01183 -0.00316 48 3PX 0.00004 0.00011 0.00072 0.00079 0.00015 49 3PY 0.00004 -0.00009 -0.00019 0.00041 -0.00004 50 3PZ 0.00005 -0.00016 -0.00046 -0.00027 -0.00001 51 7 H 1S -0.00725 0.01256 0.03198 0.02220 -0.00758 52 2S -0.00528 0.01071 0.04519 0.02451 -0.00608 53 3PX -0.00021 0.00019 0.00081 0.00058 -0.00015 54 3PY 0.00003 -0.00007 -0.00047 -0.00040 0.00022 55 3PZ -0.00005 0.00011 0.00059 0.00058 -0.00043 56 8 H 1S 0.00441 -0.00722 -0.01195 -0.01238 0.00101 57 2S 0.00231 -0.00545 -0.01567 -0.01220 0.01941 58 3PX 0.00018 -0.00020 0.00035 0.00001 -0.00058 59 3PY 0.00004 0.00008 0.00046 0.00042 -0.00048 60 3PZ -0.00008 0.00020 0.00069 0.00011 0.00037 61 9 C 1S -0.00162 0.00325 -0.00156 0.01072 0.00350 62 2S 0.00325 -0.00582 0.00359 -0.01861 -0.00473 63 2PX -0.00387 0.00758 -0.00040 0.00481 -0.01060 64 2PY -0.01011 0.01737 0.00964 0.06384 -0.00076 65 2PZ 0.00350 -0.00474 -0.01018 0.00307 -0.00473 66 3S 0.00188 -0.00693 0.01262 -0.06760 -0.03449 67 3PX -0.00429 0.00539 -0.00478 -0.01250 -0.01971 68 3PY -0.00354 0.00648 0.00816 0.04198 0.00571 69 3PZ 0.00242 -0.00254 -0.01537 0.01779 -0.00392 70 4XX -0.00029 0.00041 -0.00076 -0.00074 0.00031 71 4YY -0.00089 0.00129 0.00239 0.00481 -0.00173 72 4ZZ 0.00042 -0.00086 -0.00157 -0.00279 0.00209 73 4XY -0.00072 0.00137 0.00082 0.00512 -0.00020 74 4XZ 0.00013 -0.00016 0.00070 0.00143 -0.00056 75 4YZ 0.00065 -0.00136 -0.00076 -0.00398 0.00032 76 10 H 1S -0.00726 0.01256 0.01167 0.03715 -0.00760 77 2S -0.00528 0.01071 0.00992 0.05044 -0.00614 78 3PX 0.00009 -0.00012 -0.00033 -0.00083 0.00025 79 3PY -0.00019 0.00016 0.00023 0.00073 -0.00008 80 3PZ -0.00005 0.00012 0.00038 0.00073 -0.00043 81 11 H 1S 0.00184 -0.00396 0.00176 -0.00880 0.00342 82 2S -0.00144 0.00080 -0.01039 -0.00641 -0.00315 83 3PX 0.00002 -0.00012 0.00027 -0.00033 -0.00008 84 3PY 0.00005 0.00008 0.00065 0.00086 0.00013 85 3PZ 0.00005 -0.00016 -0.00013 -0.00052 -0.00001 86 12 H 1S 0.00440 -0.00722 -0.00827 -0.01508 0.00104 87 2S 0.00231 -0.00545 -0.00699 -0.01860 0.01943 88 3PX -0.00001 0.00014 0.00028 0.00044 -0.00029 89 3PY 0.00018 -0.00016 -0.00001 0.00049 -0.00070 90 3PZ -0.00008 0.00020 -0.00010 0.00070 0.00037 91 13 S 1S -0.00045 0.00043 0.00744 0.01011 -0.00398 92 2S 0.00207 -0.00170 -0.03346 -0.04547 0.01522 93 2PX -0.01257 0.02102 0.04031 0.06413 -0.03630 94 2PY -0.01709 0.02858 0.06414 0.08031 -0.04936 95 2PZ 0.01200 -0.02425 -0.04070 -0.05531 0.03283 96 3S 0.00215 -0.01584 0.06408 0.08710 -0.03742 97 3PX 0.02848 -0.05339 -0.11128 -0.16427 0.09198 98 3PY 0.03872 -0.07259 -0.16431 -0.21372 0.12507 99 3PZ -0.02889 0.06172 0.10606 0.14412 -0.09412 100 4S 0.03715 -0.05109 0.02920 0.03961 0.06010 101 4PX -0.00477 0.00651 -0.00213 -0.04235 0.02847 102 4PY -0.00649 0.00885 -0.04235 -0.02850 0.03877 103 4PZ 0.00164 0.00839 0.04681 0.06357 -0.03402 104 5XX -0.00008 -0.00068 -0.02782 0.00924 -0.00658 105 5YY -0.00482 0.00833 0.02431 -0.01399 -0.01640 106 5ZZ 0.00040 -0.00134 0.00421 0.00571 0.01717 107 5XY -0.00877 0.01668 0.00527 0.02410 -0.01814 108 5XZ 0.00529 -0.00994 -0.01096 -0.02079 -0.00297 109 5YZ 0.00720 -0.01352 -0.02079 -0.02394 -0.00405 6 7 8 9 10 6 3S 0.34363 7 3PX 0.01726 0.09609 8 3PY 0.02344 -0.01670 0.08571 9 3PZ -0.01298 0.00781 0.01066 0.09423 10 4XX -0.00575 -0.00506 0.00140 -0.00471 0.00095 11 4YY -0.00524 0.00508 -0.00130 -0.00402 0.00017 12 4ZZ -0.00632 0.00109 0.00142 0.00778 -0.00025 13 4XY 0.00093 0.00284 0.00676 0.00134 -0.00001 14 4XZ -0.00068 -0.00680 0.00155 0.00205 0.00026 15 4YZ -0.00093 0.00155 -0.00588 0.00271 -0.00023 16 2 H 1S 0.11240 -0.11692 0.02612 -0.04574 0.00633 17 2S 0.02847 -0.08132 0.01158 -0.02793 0.00549 18 3PX 0.01039 -0.00294 0.00111 -0.00231 0.00007 19 3PY -0.00086 -0.00040 0.00317 0.00027 0.00006 20 3PZ 0.00324 -0.00161 0.00053 0.00254 -0.00010 21 3 H 1S 0.11243 0.05942 -0.10386 -0.04614 -0.00446 22 2S 0.02851 0.03506 -0.07417 -0.02818 -0.00239 23 3PX -0.00389 0.00243 0.00126 0.00095 -0.00005 24 3PY 0.00967 0.00277 -0.00220 -0.00215 -0.00022 25 3PZ 0.00327 0.00099 -0.00140 0.00253 -0.00028 26 4 H 1S 0.10747 0.01514 0.02020 0.12275 -0.00905 27 2S 0.02107 0.00464 0.00606 0.08823 -0.00594 28 3PX -0.00056 0.00322 -0.00037 0.00032 -0.00015 29 3PY -0.00072 -0.00037 0.00299 0.00046 0.00008 30 3PZ -0.01059 -0.00070 -0.00093 -0.00365 0.00040 31 5 C 1S 0.00188 0.00520 -0.00194 0.00242 -0.00128 32 2S -0.00694 -0.00830 0.00142 -0.00254 0.00210 33 2PX 0.05223 0.02840 0.03166 -0.00770 -0.00740 34 2PY 0.04474 0.01100 0.00885 -0.02219 -0.00172 35 2PZ -0.03449 0.00490 -0.01991 -0.00397 -0.00137 36 3S -0.00531 -0.02955 0.00127 -0.01594 0.00460 37 3PX 0.01911 0.01761 0.01688 0.00185 -0.00404 38 3PY 0.02260 0.00048 0.00160 -0.01708 -0.00047 39 3PZ -0.01595 0.01128 -0.01293 -0.00283 -0.00092 40 4XX -0.00001 0.00024 0.00034 -0.00018 0.00031 41 4YY 0.00309 0.00114 0.00135 -0.00010 -0.00026 42 4ZZ -0.00270 -0.00103 -0.00192 0.00078 -0.00007 43 4XY 0.00339 0.00273 0.00205 -0.00090 -0.00018 44 4XZ -0.00235 -0.00204 -0.00153 0.00043 0.00029 45 4YZ -0.00168 0.00000 0.00002 0.00046 0.00008 46 6 H 1S -0.00685 -0.00421 0.00599 0.00898 0.00012 47 2S -0.00053 -0.00144 -0.00109 0.00290 -0.00048 48 3PX 0.00081 0.00035 0.00051 -0.00027 -0.00014 49 3PY 0.00038 -0.00006 0.00061 0.00002 0.00000 50 3PZ -0.00071 -0.00019 -0.00026 0.00007 -0.00002 51 7 H 1S 0.04861 0.01669 0.02357 -0.01447 -0.00256 52 2S 0.03892 0.02339 0.02045 -0.01019 -0.00247 53 3PX -0.00039 0.00037 0.00011 0.00023 -0.00006 54 3PY -0.00089 -0.00026 -0.00066 0.00025 0.00005 55 3PZ 0.00022 0.00034 0.00024 -0.00040 -0.00006 56 8 H 1S -0.02891 -0.00435 -0.01570 -0.00094 0.00011 57 2S -0.02295 -0.00714 -0.01281 0.00712 -0.00098 58 3PX 0.00050 0.00023 0.00034 -0.00047 -0.00010 59 3PY 0.00062 0.00021 0.00026 -0.00050 -0.00002 60 3PZ 0.00086 0.00028 0.00029 0.00019 -0.00007 61 9 C 1S 0.00188 -0.00340 0.00440 0.00242 -0.00005 62 2S -0.00694 0.00385 -0.00751 -0.00253 -0.00006 63 2PX 0.02720 -0.00164 0.00171 -0.01890 -0.00038 64 2PY 0.06316 0.02229 0.03878 -0.01400 0.00252 65 2PZ -0.03443 -0.02053 -0.00117 -0.00389 0.00029 66 3S -0.00528 0.01003 -0.02785 -0.01595 -0.00025 67 3PX 0.01591 -0.00196 -0.00558 -0.01686 0.00018 68 3PY 0.02495 0.01079 0.02112 -0.00331 0.00121 69 3PZ -0.01593 -0.01574 0.00696 -0.00279 0.00056 70 4XX 0.00114 0.00033 -0.00020 0.00034 0.00015 71 4YY 0.00194 0.00088 0.00202 -0.00062 -0.00005 72 4ZZ -0.00269 -0.00153 -0.00155 0.00078 -0.00014 73 4XY 0.00381 0.00117 0.00303 -0.00071 0.00002 74 4XZ -0.00090 0.00028 0.00072 0.00031 0.00005 75 4YZ -0.00274 -0.00081 -0.00229 0.00055 -0.00017 76 10 H 1S 0.04861 0.01751 0.02295 -0.01451 0.00105 77 2S 0.03892 0.01253 0.02842 -0.01023 0.00082 78 3PX -0.00073 -0.00053 -0.00054 0.00017 -0.00005 79 3PY -0.00063 -0.00017 0.00024 0.00030 0.00000 80 3PZ 0.00022 0.00013 0.00040 -0.00040 0.00002 81 11 H 1S -0.00690 0.00703 -0.00229 0.00898 0.00067 82 2S -0.00057 -0.00058 -0.00172 0.00290 0.00119 83 3PX 0.00012 0.00046 -0.00002 0.00010 0.00000 84 3PY 0.00088 0.00055 0.00050 -0.00025 0.00005 85 3PZ -0.00071 -0.00019 -0.00026 0.00007 0.00002 86 12 H 1S -0.02886 -0.01373 -0.00877 -0.00089 -0.00032 87 2S -0.02293 -0.01013 -0.01060 0.00715 -0.00103 88 3PX 0.00044 0.00010 0.00017 -0.00034 -0.00001 89 3PY 0.00066 0.00030 0.00039 -0.00060 0.00005 90 3PZ 0.00085 0.00020 0.00035 0.00019 0.00000 91 13 S 1S -0.00772 -0.00138 -0.00188 -0.00085 0.00020 92 2S 0.03186 0.00317 0.00431 0.00276 -0.00048 93 2PX 0.03804 0.01881 0.03338 -0.01659 -0.00297 94 2PY 0.05170 0.03337 0.03962 -0.02255 0.00185 95 2PZ -0.02982 -0.01901 -0.02584 0.00836 -0.00240 96 3S -0.06039 0.00230 0.00315 -0.00991 -0.00091 97 3PX -0.07936 -0.05074 -0.08390 0.04206 0.00775 98 3PY -0.10786 -0.08390 -0.10303 0.05719 -0.00283 99 3PZ 0.07016 0.04825 0.06554 -0.02607 0.00555 100 4S -0.08507 -0.00180 -0.00245 0.03118 -0.00209 101 4PX 0.00466 0.00050 -0.01990 0.01178 0.00032 102 4PY 0.00634 -0.01990 -0.01188 0.01605 -0.00106 103 4PZ 0.01064 0.02044 0.02775 -0.00791 0.00244 104 5XX -0.00040 -0.01360 0.00534 -0.00254 0.00142 105 5YY 0.01270 0.01305 -0.00610 -0.00852 -0.00085 106 5ZZ -0.00475 0.00132 0.00179 0.00855 -0.00032 107 5XY 0.02425 0.00311 0.01282 -0.01104 0.00009 108 5XZ -0.01305 -0.00466 -0.01155 -0.00168 0.00116 109 5YZ -0.01774 -0.01155 -0.01187 -0.00228 0.00026 11 12 13 14 15 11 4YY 0.00104 12 4ZZ -0.00016 0.00117 13 4XY 0.00017 0.00016 0.00085 14 4XZ -0.00046 0.00003 -0.00021 0.00064 15 4YZ -0.00004 0.00004 -0.00049 0.00006 0.00068 16 2 H 1S -0.00734 -0.00698 -0.00349 0.00784 -0.00295 17 2S -0.00460 -0.00406 -0.00273 0.00560 -0.00134 18 3PX -0.00026 -0.00040 -0.00008 0.00017 -0.00014 19 3PY 0.00002 0.00008 0.00028 0.00002 -0.00025 20 3PZ -0.00032 0.00015 -0.00004 0.00020 0.00007 21 3 H 1S 0.00340 -0.00693 -0.00731 -0.00516 0.00666 22 2S 0.00325 -0.00403 -0.00552 -0.00295 0.00498 23 3PX 0.00019 0.00020 0.00025 -0.00018 -0.00009 24 3PY 0.00006 -0.00036 -0.00010 -0.00025 0.00011 25 3PZ -0.00014 0.00014 -0.00011 0.00001 0.00021 26 4 H 1S -0.00810 0.00909 0.00181 0.00225 0.00300 27 2S -0.00579 0.00849 0.00031 0.00152 0.00202 28 3PX 0.00022 0.00004 0.00013 -0.00022 0.00004 29 3PY 0.00001 0.00005 0.00028 0.00004 -0.00020 30 3PZ 0.00036 -0.00011 -0.00007 -0.00007 -0.00010 31 5 C 1S 0.00009 0.00043 0.00006 -0.00063 -0.00021 32 2S -0.00039 -0.00087 -0.00025 0.00126 0.00054 33 2PX 0.00305 0.00321 -0.00076 -0.00252 -0.00329 34 2PY 0.00108 0.00004 0.00091 -0.00110 -0.00076 35 2PZ -0.00005 0.00209 -0.00092 0.00001 -0.00064 36 3S -0.00151 -0.00270 -0.00152 0.00282 0.00059 37 3PX 0.00186 0.00211 0.00051 -0.00168 -0.00186 38 3PY 0.00060 -0.00055 -0.00006 -0.00033 -0.00033 39 3PZ 0.00063 0.00078 -0.00012 -0.00063 0.00000 40 4XX 0.00009 -0.00031 0.00030 -0.00001 0.00006 41 4YY 0.00017 0.00000 -0.00003 -0.00007 -0.00004 42 4ZZ -0.00024 0.00030 -0.00017 0.00002 -0.00002 43 4XY 0.00009 0.00008 0.00022 -0.00025 -0.00019 44 4XZ -0.00025 0.00000 -0.00004 0.00005 0.00006 45 4YZ 0.00000 -0.00002 0.00002 0.00001 0.00000 46 6 H 1S 0.00029 -0.00026 -0.00081 0.00064 0.00014 47 2S 0.00076 -0.00056 -0.00109 0.00034 0.00043 48 3PX 0.00006 0.00006 0.00000 -0.00003 -0.00006 49 3PY 0.00001 -0.00001 -0.00001 0.00002 -0.00002 50 3PZ 0.00000 0.00003 -0.00005 0.00003 -0.00001 51 7 H 1S 0.00181 0.00030 0.00077 -0.00132 -0.00144 52 2S 0.00184 0.00039 0.00132 -0.00180 -0.00137 53 3PX 0.00003 0.00003 0.00002 -0.00004 -0.00004 54 3PY -0.00005 0.00000 0.00001 0.00001 0.00003 55 3PZ 0.00003 0.00004 0.00001 -0.00003 -0.00006 56 8 H 1S -0.00091 0.00146 -0.00102 0.00062 -0.00010 57 2S -0.00172 0.00277 -0.00127 0.00033 -0.00042 58 3PX 0.00004 0.00006 -0.00005 -0.00005 -0.00008 59 3PY 0.00003 -0.00001 0.00003 -0.00003 -0.00002 60 3PZ 0.00001 0.00001 0.00002 -0.00005 -0.00001 61 9 C 1S -0.00113 0.00042 0.00050 -0.00001 -0.00066 62 2S 0.00176 -0.00086 -0.00102 0.00014 0.00137 63 2PX 0.00106 -0.00092 0.00075 0.00033 -0.00021 64 2PY -0.00684 0.00305 0.00316 -0.00239 -0.00363 65 2PZ -0.00170 0.00208 -0.00032 -0.00062 -0.00019 66 3S 0.00331 -0.00268 -0.00324 -0.00029 0.00289 67 3PX 0.00058 -0.00115 -0.00041 0.00017 0.00026 68 3PY -0.00324 0.00185 0.00233 -0.00128 -0.00219 69 3PZ -0.00084 0.00078 0.00040 0.00018 -0.00060 70 4XX -0.00015 -0.00007 -0.00001 0.00004 0.00007 71 4YY 0.00036 -0.00024 0.00030 0.00000 -0.00015 72 4ZZ -0.00017 0.00030 -0.00019 -0.00002 0.00001 73 4XY -0.00026 0.00017 0.00020 -0.00012 -0.00027 74 4XZ 0.00001 -0.00002 0.00005 -0.00002 -0.00002 75 4YZ 0.00024 -0.00001 -0.00021 0.00004 0.00007 76 10 H 1S -0.00180 0.00029 0.00206 -0.00098 -0.00169 77 2S -0.00144 0.00038 0.00249 -0.00077 -0.00214 78 3PX 0.00006 -0.00001 -0.00004 0.00004 0.00004 79 3PY -0.00003 0.00003 0.00003 -0.00002 -0.00004 80 3PZ -0.00004 0.00004 0.00004 -0.00005 -0.00004 81 11 H 1S -0.00026 -0.00026 -0.00061 -0.00005 0.00066 82 2S -0.00091 -0.00056 -0.00049 0.00031 0.00046 83 3PX 0.00004 -0.00002 -0.00003 -0.00001 0.00002 84 3PY -0.00012 0.00006 0.00007 -0.00005 -0.00004 85 3PZ -0.00004 0.00003 -0.00003 -0.00002 0.00002 86 12 H 1S -0.00049 0.00146 -0.00117 -0.00028 0.00056 87 2S -0.00168 0.00278 -0.00129 -0.00049 0.00019 88 3PX 0.00004 -0.00003 0.00003 0.00000 -0.00001 89 3PY -0.00011 0.00006 0.00002 -0.00006 -0.00008 90 3PZ -0.00005 0.00001 0.00004 0.00001 -0.00005 91 13 S 1S 0.00070 0.00064 0.00093 -0.00090 -0.00122 92 2S -0.00299 -0.00246 -0.00466 0.00416 0.00566 93 2PX 0.00490 -0.00024 0.00315 -0.00196 -0.00494 94 2PY 0.00078 -0.00033 0.00640 -0.00494 -0.00505 95 2PZ -0.00524 0.00580 -0.00525 -0.00057 -0.00078 96 3S 0.00392 0.00370 0.00896 -0.00831 -0.01131 97 3PX -0.00972 0.00124 -0.00644 0.00470 0.00972 98 3PY 0.00014 0.00170 -0.01355 0.00971 0.01076 99 3PZ 0.01150 -0.01534 0.01099 0.00157 0.00216 100 4S -0.00030 0.00683 0.00335 -0.00284 -0.00389 101 4PX -0.00191 0.00040 -0.00123 0.00022 0.00242 102 4PY -0.00110 0.00054 -0.00221 0.00242 0.00172 103 4PZ 0.00498 -0.00585 0.00470 0.00073 0.00101 104 5XX -0.00090 -0.00051 -0.00002 0.00088 -0.00033 105 5YY 0.00136 -0.00078 -0.00020 -0.00106 0.00010 106 5ZZ -0.00015 0.00063 0.00031 0.00029 0.00038 107 5XY -0.00010 -0.00052 0.00119 -0.00062 -0.00140 108 5XZ -0.00066 -0.00026 -0.00082 0.00035 0.00091 109 5YZ 0.00042 -0.00035 -0.00160 0.00091 0.00092 16 17 18 19 20 16 2 H 1S 0.20878 17 2S 0.12717 0.08516 18 3PX 0.00853 0.00428 0.00048 19 3PY 0.00007 0.00001 -0.00001 0.00013 20 3PZ 0.00243 0.00128 0.00011 -0.00001 0.00016 21 3 H 1S -0.01687 -0.02464 0.00239 -0.00436 -0.00095 22 2S -0.02465 -0.01931 0.00023 -0.00290 -0.00105 23 3PX -0.00488 -0.00284 -0.00022 0.00008 -0.00008 24 3PY 0.00099 -0.00063 0.00026 -0.00012 0.00000 25 3PZ -0.00094 -0.00104 0.00002 -0.00008 0.00010 26 4 H 1S -0.02120 -0.02915 0.00066 -0.00001 0.00474 27 2S -0.03114 -0.02512 -0.00115 -0.00002 0.00297 28 3PX -0.00435 -0.00291 -0.00013 0.00000 -0.00007 29 3PY 0.00013 0.00009 -0.00001 0.00012 0.00000 30 3PZ -0.00194 0.00014 -0.00025 0.00003 -0.00022 31 5 C 1S -0.00725 -0.00528 0.00012 0.00017 -0.00005 32 2S 0.01255 0.01071 -0.00008 -0.00019 0.00011 33 2PX -0.03799 -0.04863 0.00021 0.00114 -0.00082 34 2PY -0.00847 -0.01663 0.00008 0.00020 -0.00004 35 2PZ -0.00759 -0.00611 -0.00006 0.00026 -0.00043 36 3S 0.04859 0.03892 0.00092 -0.00032 0.00022 37 3PX -0.02863 -0.03088 -0.00026 0.00070 -0.00041 38 3PY 0.00369 -0.00336 0.00032 -0.00003 -0.00009 39 3PZ -0.01449 -0.01022 -0.00034 0.00000 -0.00040 40 4XX 0.00046 0.00099 0.00000 0.00000 0.00000 41 4YY -0.00122 -0.00162 0.00002 0.00002 -0.00002 42 4ZZ 0.00030 0.00039 -0.00002 -0.00003 0.00004 43 4XY -0.00245 -0.00238 -0.00001 0.00008 -0.00005 44 4XZ 0.00196 0.00223 -0.00002 -0.00007 0.00006 45 4YZ -0.00001 0.00040 -0.00001 0.00001 -0.00002 46 6 H 1S 0.00297 0.00297 0.00006 -0.00001 -0.00007 47 2S 0.00112 -0.00012 0.00018 -0.00019 -0.00015 48 3PX -0.00061 -0.00085 0.00000 0.00003 -0.00001 49 3PY 0.00009 -0.00005 0.00000 0.00001 0.00000 50 3PZ 0.00014 0.00006 0.00001 0.00000 0.00000 51 7 H 1S -0.01573 -0.02362 0.00009 0.00052 -0.00031 52 2S -0.02362 -0.02582 -0.00014 0.00058 -0.00046 53 3PX -0.00044 -0.00033 0.00001 0.00002 -0.00002 54 3PY 0.00029 0.00049 0.00000 -0.00001 0.00001 55 3PZ -0.00031 -0.00046 0.00000 0.00002 -0.00002 56 8 H 1S 0.00306 0.00343 -0.00010 -0.00004 -0.00005 57 2S 0.00089 0.00028 -0.00011 -0.00001 0.00029 58 3PX -0.00040 -0.00061 0.00000 0.00001 -0.00002 59 3PY -0.00016 -0.00028 0.00000 0.00001 -0.00001 60 3PZ -0.00047 -0.00041 0.00000 0.00000 0.00000 61 9 C 1S 0.00185 -0.00142 0.00001 -0.00006 0.00005 62 2S -0.00399 0.00077 -0.00013 -0.00005 -0.00016 63 2PX 0.00362 -0.00879 0.00023 -0.00051 -0.00001 64 2PY 0.00826 0.00861 0.00047 0.00090 0.00054 65 2PZ 0.00342 -0.00316 -0.00011 -0.00011 -0.00001 66 3S -0.00696 -0.00061 -0.00008 -0.00089 -0.00071 67 3PX 0.00728 -0.00026 0.00035 -0.00052 -0.00013 68 3PY 0.00069 0.00183 0.00006 0.00061 0.00030 69 3PZ 0.00900 0.00290 0.00015 0.00022 0.00007 70 4XX 0.00085 0.00127 0.00001 -0.00002 0.00003 71 4YY -0.00044 -0.00099 0.00004 0.00008 -0.00005 72 4ZZ -0.00026 -0.00056 -0.00004 -0.00005 0.00003 73 4XY 0.00032 -0.00007 0.00005 0.00009 0.00001 74 4XZ -0.00020 0.00020 0.00000 0.00005 -0.00002 75 4YZ -0.00063 -0.00051 -0.00003 -0.00005 -0.00002 76 10 H 1S 0.00300 0.00115 0.00039 0.00048 0.00014 77 2S 0.00302 -0.00008 0.00038 0.00076 0.00006 78 3PX -0.00004 -0.00026 -0.00001 -0.00002 0.00000 79 3PY -0.00004 -0.00006 0.00000 0.00002 -0.00001 80 3PZ -0.00007 -0.00015 0.00000 0.00001 0.00000 81 11 H 1S -0.00125 0.00910 -0.00009 0.00027 0.00001 82 2S 0.00907 0.01317 0.00023 0.00007 0.00013 83 3PX -0.00015 0.00021 0.00000 0.00001 0.00000 84 3PY -0.00024 -0.00012 -0.00001 0.00000 0.00001 85 3PZ 0.00001 0.00013 -0.00001 -0.00001 0.00000 86 12 H 1S -0.00061 -0.00309 -0.00021 -0.00025 0.00001 87 2S -0.00479 -0.00580 -0.00036 -0.00032 0.00029 88 3PX -0.00006 -0.00024 0.00000 0.00000 -0.00001 89 3PY 0.00014 0.00018 0.00000 0.00001 0.00000 90 3PZ 0.00012 0.00008 0.00001 0.00001 0.00001 91 13 S 1S -0.00366 -0.00510 -0.00024 0.00017 -0.00006 92 2S 0.01664 0.02053 0.00062 -0.00083 0.00029 93 2PX -0.01134 -0.02580 0.00054 0.00094 -0.00071 94 2PY -0.01156 -0.01421 0.00058 0.00120 -0.00071 95 2PZ 0.00076 0.00021 -0.00060 -0.00061 0.00076 96 3S -0.03857 -0.03601 -0.00075 0.00180 -0.00105 97 3PX 0.03594 0.06008 -0.00241 -0.00413 0.00280 98 3PY 0.03218 0.03303 -0.00175 -0.00381 0.00239 99 3PZ -0.00171 -0.00044 0.00145 0.00190 -0.00189 100 4S -0.04944 -0.03243 -0.00265 0.00092 0.00008 101 4PX -0.00139 0.00320 -0.00035 -0.00105 0.00070 102 4PY 0.01840 0.01059 0.00044 -0.00060 0.00102 103 4PZ -0.00930 -0.00351 -0.00006 0.00089 -0.00094 104 5XX 0.01907 0.01454 0.00044 0.00011 0.00022 105 5YY -0.00987 -0.00929 0.00008 -0.00020 -0.00041 106 5ZZ -0.00573 -0.00354 -0.00030 0.00008 0.00017 107 5XY 0.00715 0.00022 0.00073 0.00040 -0.00012 108 5XZ 0.00406 0.00718 -0.00028 -0.00047 0.00006 109 5YZ 0.00646 0.00587 -0.00015 -0.00040 -0.00002 21 22 23 24 25 21 3 H 1S 0.20877 22 2S 0.12714 0.08510 23 3PX -0.00245 -0.00126 0.00017 24 3PY 0.00816 0.00409 -0.00011 0.00045 25 3PZ 0.00245 0.00129 -0.00004 0.00010 0.00016 26 4 H 1S -0.02121 -0.02914 -0.00019 0.00062 0.00474 27 2S -0.03116 -0.02513 0.00033 -0.00112 0.00297 28 3PX 0.00141 0.00095 0.00010 0.00006 0.00002 29 3PY -0.00411 -0.00275 0.00007 -0.00011 -0.00007 30 3PZ -0.00195 0.00013 0.00010 -0.00023 -0.00022 31 5 C 1S 0.00182 -0.00145 -0.00006 -0.00001 0.00005 32 2S -0.00393 0.00082 -0.00001 -0.00014 -0.00016 33 2PX 0.00668 0.01068 0.00085 0.00066 0.00051 34 2PY 0.00589 -0.00578 -0.00031 0.00028 0.00015 35 2PZ 0.00340 -0.00316 -0.00007 -0.00014 -0.00001 36 3S -0.00681 -0.00051 -0.00083 -0.00033 -0.00071 37 3PX -0.00157 0.00175 0.00072 0.00017 0.00032 38 3PY 0.00721 0.00036 -0.00040 0.00024 -0.00003 39 3PZ 0.00897 0.00289 0.00017 0.00021 0.00007 40 4XX -0.00048 -0.00075 0.00002 0.00002 -0.00005 41 4YY 0.00089 0.00103 0.00002 0.00005 0.00003 42 4ZZ -0.00026 -0.00056 -0.00004 -0.00005 0.00003 43 4XY -0.00016 -0.00080 0.00008 0.00008 -0.00002 44 4XZ -0.00054 -0.00055 -0.00005 -0.00005 -0.00001 45 4YZ -0.00038 0.00004 0.00003 0.00000 -0.00003 46 6 H 1S -0.00123 0.00906 0.00028 -0.00001 0.00001 47 2S 0.00908 0.01314 0.00000 0.00024 0.00013 48 3PX -0.00019 -0.00017 0.00000 -0.00001 0.00001 49 3PY -0.00021 0.00016 0.00001 0.00000 0.00000 50 3PZ 0.00001 0.00013 0.00000 -0.00001 0.00000 51 7 H 1S 0.00295 0.00112 0.00035 0.00051 0.00014 52 2S 0.00293 -0.00014 0.00062 0.00059 0.00006 53 3PX -0.00003 0.00002 0.00002 0.00001 -0.00001 54 3PY -0.00005 -0.00026 -0.00001 -0.00001 0.00000 55 3PZ -0.00007 -0.00015 0.00001 0.00001 0.00000 56 8 H 1S -0.00060 -0.00308 -0.00017 -0.00027 0.00001 57 2S -0.00481 -0.00582 -0.00020 -0.00044 0.00029 58 3PX 0.00015 0.00024 0.00001 0.00000 0.00000 59 3PY -0.00002 -0.00018 0.00000 0.00000 -0.00001 60 3PZ 0.00012 0.00008 0.00000 0.00001 0.00001 61 9 C 1S -0.00726 -0.00528 0.00013 0.00016 -0.00006 62 2S 0.01256 0.01072 -0.00016 -0.00013 0.00012 63 2PX 0.00324 -0.00136 -0.00015 -0.00003 0.00021 64 2PY -0.03881 -0.05139 0.00102 0.00055 -0.00080 65 2PZ -0.00759 -0.00609 0.00026 0.00002 -0.00043 66 3S 0.04864 0.03893 -0.00057 0.00078 0.00023 67 3PX 0.01208 0.00602 -0.00034 0.00030 0.00004 68 3PY -0.02625 -0.03049 0.00067 0.00005 -0.00042 69 3PZ -0.01447 -0.01019 0.00010 -0.00032 -0.00040 70 4XX 0.00014 -0.00022 -0.00002 0.00002 0.00000 71 4YY -0.00089 -0.00041 0.00004 0.00001 -0.00003 72 4ZZ 0.00029 0.00038 -0.00002 -0.00002 0.00004 73 4XY -0.00257 -0.00281 0.00007 0.00002 -0.00005 74 4XZ -0.00059 -0.00028 0.00003 0.00001 -0.00004 75 4YZ 0.00186 0.00224 -0.00005 -0.00003 0.00005 76 10 H 1S -0.01574 -0.02362 0.00047 0.00024 -0.00031 77 2S -0.02362 -0.02581 0.00059 0.00004 -0.00046 78 3PX 0.00041 0.00057 -0.00002 -0.00001 0.00002 79 3PY -0.00034 -0.00017 0.00001 0.00001 -0.00001 80 3PZ -0.00031 -0.00046 0.00002 0.00001 -0.00002 81 11 H 1S 0.00298 0.00296 -0.00003 0.00005 -0.00007 82 2S 0.00115 -0.00011 -0.00024 0.00011 -0.00015 83 3PX 0.00027 0.00020 0.00000 0.00000 0.00000 84 3PY -0.00056 -0.00083 0.00003 0.00001 -0.00001 85 3PZ 0.00014 0.00006 0.00000 0.00001 0.00000 86 12 H 1S 0.00305 0.00343 0.00000 -0.00010 -0.00005 87 2S 0.00086 0.00025 0.00002 -0.00011 0.00028 88 3PX -0.00004 -0.00008 0.00000 0.00000 0.00000 89 3PY -0.00043 -0.00067 0.00001 0.00001 -0.00002 90 3PZ -0.00047 -0.00041 0.00000 0.00000 0.00000 91 13 S 1S -0.00367 -0.00511 0.00023 -0.00018 -0.00006 92 2S 0.01667 0.02058 -0.00097 0.00034 0.00029 93 2PX -0.00767 -0.00591 0.00071 0.00063 -0.00047 94 2PY -0.01426 -0.02885 0.00099 0.00103 -0.00089 95 2PZ 0.00071 0.00009 -0.00040 -0.00076 0.00076 96 3S -0.03862 -0.03611 0.00194 -0.00018 -0.00105 97 3PX 0.02005 0.01371 -0.00201 -0.00163 0.00145 98 3PY 0.04389 0.06715 -0.00400 -0.00421 0.00339 99 3PZ -0.00158 -0.00017 0.00138 0.00195 -0.00188 100 4S -0.04956 -0.03254 0.00166 -0.00226 0.00007 101 4PX 0.01795 0.00915 -0.00041 0.00042 0.00077 102 4PY 0.00411 0.00618 -0.00107 -0.00054 0.00097 103 4PZ -0.00923 -0.00339 0.00086 0.00021 -0.00094 104 5XX -0.01077 -0.00725 -0.00028 -0.00034 -0.00030 105 5YY 0.02002 0.01252 0.00004 0.00081 0.00011 106 5ZZ -0.00576 -0.00355 0.00017 -0.00026 0.00017 107 5XY -0.00359 -0.00761 0.00007 0.00053 -0.00031 108 5XZ 0.00498 0.00349 -0.00022 -0.00013 -0.00003 109 5YZ 0.00585 0.00863 -0.00045 -0.00046 0.00005 26 27 28 29 30 26 4 H 1S 0.21042 27 2S 0.13597 0.10207 28 3PX 0.00012 -0.00006 0.00012 29 3PY 0.00019 -0.00006 0.00001 0.00012 30 3PZ -0.00886 -0.00456 0.00001 0.00001 0.00051 31 5 C 1S 0.00441 0.00232 -0.00015 -0.00010 -0.00008 32 2S -0.00724 -0.00546 0.00007 0.00020 0.00020 33 2PX 0.01724 0.01963 0.00062 -0.00024 -0.00055 34 2PY 0.00040 0.00326 0.00021 0.00015 -0.00044 35 2PZ 0.00103 0.01945 0.00075 0.00010 0.00037 36 3S -0.02892 -0.02296 -0.00079 0.00005 0.00086 37 3PX 0.01448 0.01426 0.00052 0.00007 -0.00040 38 3PY -0.00747 -0.00345 -0.00005 -0.00003 0.00000 39 3PZ -0.00090 0.00715 0.00069 0.00000 0.00019 40 4XX -0.00132 -0.00249 0.00002 0.00007 -0.00001 41 4YY 0.00052 -0.00023 0.00001 -0.00002 -0.00004 42 4ZZ 0.00146 0.00277 -0.00004 -0.00005 0.00001 43 4XY 0.00051 0.00032 0.00007 0.00005 -0.00005 44 4XZ -0.00035 0.00008 -0.00009 -0.00004 0.00004 45 4YZ -0.00052 -0.00052 0.00001 0.00001 0.00003 46 6 H 1S -0.00061 -0.00481 -0.00009 -0.00012 0.00012 47 2S -0.00308 -0.00581 -0.00004 -0.00030 0.00008 48 3PX 0.00032 0.00046 0.00001 0.00000 -0.00001 49 3PY -0.00006 -0.00015 0.00000 0.00000 0.00000 50 3PZ 0.00001 0.00029 0.00001 0.00000 0.00001 51 7 H 1S 0.00307 0.00089 0.00039 0.00018 -0.00047 52 2S 0.00346 0.00030 0.00062 0.00026 -0.00041 53 3PX 0.00009 0.00009 0.00001 0.00001 0.00000 54 3PY 0.00005 0.00007 -0.00001 0.00000 0.00000 55 3PZ -0.00005 0.00029 0.00002 0.00001 0.00000 56 8 H 1S 0.00118 0.01500 0.00031 0.00000 0.00031 57 2S 0.01499 0.02659 -0.00007 -0.00022 -0.00004 58 3PX -0.00021 0.00021 0.00000 -0.00002 0.00002 59 3PY -0.00022 -0.00010 0.00001 0.00001 0.00000 60 3PZ 0.00031 -0.00004 -0.00002 -0.00001 -0.00001 61 9 C 1S 0.00439 0.00230 -0.00005 -0.00017 -0.00008 62 2S -0.00719 -0.00543 0.00017 0.00013 0.00020 63 2PX -0.00475 -0.00273 0.00020 0.00007 -0.00025 64 2PY 0.01647 0.01961 -0.00037 0.00058 -0.00065 65 2PZ 0.00101 0.01938 -0.00013 0.00075 0.00037 66 3S -0.02883 -0.02290 0.00028 -0.00075 0.00085 67 3PX -0.01142 -0.00752 0.00001 -0.00021 0.00012 68 3PY 0.01158 0.01256 -0.00009 0.00048 -0.00038 69 3PZ -0.00095 0.00709 -0.00020 0.00066 0.00019 70 4XX 0.00010 -0.00058 -0.00002 -0.00003 -0.00002 71 4YY -0.00091 -0.00212 0.00007 0.00008 -0.00003 72 4ZZ 0.00147 0.00278 -0.00004 -0.00005 0.00001 73 4XY 0.00102 0.00100 -0.00001 0.00006 -0.00005 74 4XZ -0.00039 -0.00052 0.00001 0.00004 0.00002 75 4YZ -0.00048 -0.00007 -0.00001 -0.00009 0.00005 76 10 H 1S 0.00303 0.00085 0.00006 0.00043 -0.00047 77 2S 0.00338 0.00023 0.00007 0.00067 -0.00041 78 3PX 0.00002 0.00004 0.00000 -0.00001 0.00000 79 3PY 0.00010 0.00010 0.00000 0.00001 0.00000 80 3PZ -0.00005 0.00028 0.00000 0.00002 0.00000 81 11 H 1S -0.00060 -0.00480 -0.00009 -0.00012 0.00012 82 2S -0.00309 -0.00581 -0.00027 -0.00012 0.00008 83 3PX -0.00015 -0.00028 0.00000 0.00000 0.00000 84 3PY 0.00029 0.00039 0.00000 0.00001 -0.00001 85 3PZ 0.00001 0.00029 0.00000 0.00000 0.00001 86 12 H 1S 0.00119 0.01498 -0.00009 0.00029 0.00031 87 2S 0.01500 0.02659 -0.00019 -0.00013 -0.00004 88 3PX -0.00015 -0.00016 0.00001 0.00001 0.00000 89 3PY -0.00027 0.00017 -0.00001 -0.00001 0.00002 90 3PZ 0.00031 -0.00004 -0.00001 -0.00002 -0.00001 91 13 S 1S -0.00065 0.00036 -0.00003 -0.00005 0.00024 92 2S 0.00109 -0.00490 -0.00008 -0.00010 -0.00057 93 2PX -0.00930 -0.01253 0.00073 0.00069 -0.00007 94 2PY -0.01266 -0.01709 0.00070 0.00117 -0.00010 95 2PZ 0.02104 0.04804 -0.00082 -0.00110 0.00029 96 3S -0.01238 0.01558 0.00048 0.00065 0.00106 97 3PX 0.02499 0.02866 -0.00218 -0.00242 0.00041 98 3PY 0.03403 0.03910 -0.00242 -0.00369 0.00056 99 3PZ -0.06192 -0.12436 0.00325 0.00440 -0.00129 100 4S 0.03024 0.04895 0.00030 0.00041 0.00069 101 4PX 0.01779 0.01206 -0.00019 -0.00068 -0.00071 102 4PY 0.02419 0.01642 -0.00068 -0.00061 -0.00096 103 4PZ -0.02867 -0.05124 0.00142 0.00192 -0.00002 104 5XX -0.00535 -0.00495 -0.00050 0.00014 0.00017 105 5YY -0.00718 -0.00731 0.00039 -0.00030 0.00001 106 5ZZ 0.01018 0.00714 0.00015 0.00020 -0.00028 107 5XY -0.00352 -0.00445 0.00005 0.00036 -0.00028 108 5XZ -0.00682 -0.00256 -0.00017 -0.00030 0.00043 109 5YZ -0.00929 -0.00349 -0.00030 -0.00037 0.00059 31 32 33 34 35 31 5 C 1S 2.05303 32 2S -0.05811 0.31053 33 2PX -0.01300 0.02540 0.33928 34 2PY 0.00144 -0.00282 0.01033 0.43120 35 2PZ -0.00568 0.01243 -0.04532 0.00503 0.41092 36 3S -0.19492 0.31287 0.00035 -0.00005 -0.00636 37 3PX 0.00960 -0.01024 0.15270 0.00697 -0.02441 38 3PY -0.00107 0.00113 0.00697 0.21473 0.00272 39 3PZ 0.00175 -0.00033 -0.02844 0.00316 0.19435 40 4XX -0.01538 -0.00688 -0.01538 0.00404 -0.00819 41 4YY -0.01456 -0.00679 0.01255 -0.00371 -0.01172 42 4ZZ -0.01472 -0.00688 -0.00450 0.00048 0.01672 43 4XY 0.00011 0.00001 0.00501 0.01147 -0.00045 44 4XZ -0.00034 -0.00024 -0.01090 -0.00055 -0.00718 45 4YZ 0.00004 0.00003 -0.00055 -0.01588 0.00078 46 6 H 1S -0.05859 0.11374 0.09820 -0.23266 -0.08871 47 2S -0.01234 0.03317 0.07332 -0.15605 -0.05716 48 3PX 0.00211 -0.00396 0.00357 0.00648 0.00194 49 3PY -0.00513 0.00927 0.00524 -0.00363 -0.00395 50 3PZ -0.00194 0.00355 0.00146 -0.00346 0.00563 51 7 H 1S -0.05858 0.11373 0.14676 0.20560 -0.08853 52 2S -0.01233 0.03315 0.10574 0.13627 -0.05705 53 3PX 0.00318 -0.00590 0.00072 -0.00746 0.00275 54 3PY 0.00454 -0.00818 -0.00622 -0.00078 0.00342 55 3PZ -0.00194 0.00354 0.00218 0.00305 0.00563 56 8 H 1S -0.05860 0.11468 -0.03290 0.00354 0.26532 57 2S -0.01055 0.03019 -0.01028 0.00106 0.19266 58 3PX -0.00068 0.00115 0.00629 0.00008 -0.00075 59 3PY 0.00007 -0.00012 0.00008 0.00698 0.00009 60 3PZ 0.00573 -0.01053 0.00074 -0.00008 -0.00814 61 9 C 1S -0.00162 0.00325 -0.00682 0.00841 0.00350 62 2S 0.00325 -0.00582 0.01125 -0.01525 -0.00474 63 2PX 0.01006 -0.01790 0.04153 -0.02901 0.00774 64 2PY -0.00401 0.00619 -0.03383 0.02192 0.00728 65 2PZ 0.00350 -0.00474 0.00465 0.00956 -0.00474 66 3S 0.00188 -0.00693 0.04114 -0.05512 -0.03447 67 3PX 0.00551 -0.00843 0.01832 -0.01317 0.00920 68 3PY 0.00075 0.00043 -0.03380 0.01888 0.01836 69 3PZ 0.00242 -0.00254 -0.00265 0.02335 -0.00392 70 4XX -0.00124 0.00207 -0.00603 0.00332 -0.00096 71 4YY 0.00005 -0.00037 0.00193 -0.00175 -0.00045 72 4ZZ 0.00042 -0.00086 0.00311 -0.00073 0.00209 73 4XY 0.00029 -0.00040 0.00323 -0.00060 0.00116 74 4XZ -0.00057 0.00111 -0.00150 0.00127 0.00015 75 4YZ 0.00034 -0.00080 0.00346 -0.00179 0.00063 76 10 H 1S 0.00184 -0.00396 0.00529 -0.00725 0.00342 77 2S -0.00144 0.00080 0.01177 0.00331 -0.00315 78 3PX -0.00005 0.00002 0.00075 0.00021 -0.00004 79 3PY 0.00002 0.00014 -0.00077 0.00038 0.00015 80 3PZ 0.00005 -0.00016 0.00047 -0.00026 -0.00001 81 11 H 1S -0.00726 0.01256 -0.03522 0.01659 -0.00760 82 2S -0.00528 0.01071 -0.04381 0.02688 -0.00611 83 3PX 0.00008 -0.00003 -0.00005 -0.00002 -0.00011 84 3PY -0.00019 0.00020 -0.00108 0.00046 -0.00024 85 3PZ -0.00005 0.00012 -0.00080 0.00022 -0.00043 86 12 H 1S 0.00440 -0.00721 0.01668 -0.00414 0.00103 87 2S 0.00231 -0.00544 0.01839 -0.00746 0.01941 88 3PX -0.00012 0.00003 0.00061 -0.00031 0.00071 89 3PY 0.00013 -0.00021 0.00013 0.00016 -0.00026 90 3PZ -0.00008 0.00020 -0.00044 0.00055 0.00037 91 13 S 1S -0.00045 0.00043 -0.01248 0.00139 -0.00398 92 2S 0.00207 -0.00170 0.05611 -0.00623 0.01522 93 2PX 0.02109 -0.03526 0.12585 -0.01474 0.06090 94 2PY -0.00234 0.00392 -0.01474 -0.00523 -0.00677 95 2PZ 0.01200 -0.02426 0.06825 -0.00758 0.03283 96 3S 0.00215 -0.01584 -0.10748 0.01193 -0.03742 97 3PX -0.04777 0.08955 -0.33039 0.03774 -0.15430 98 3PY 0.00531 -0.00995 0.03776 0.00540 0.01714 99 3PZ -0.02889 0.06173 -0.17785 0.01975 -0.09413 100 4S 0.03715 -0.05109 -0.04890 0.00541 0.06013 101 4PX 0.00800 -0.01092 -0.05859 0.00972 -0.04782 102 4PY -0.00089 0.00121 0.00972 0.02796 0.00532 103 4PZ 0.00164 0.00839 -0.07846 0.00870 -0.03401 104 5XX -0.01021 0.01858 -0.01618 0.00825 -0.02755 105 5YY 0.00531 -0.01094 0.02205 -0.00890 0.00457 106 5ZZ 0.00040 -0.00134 -0.00705 0.00078 0.01717 107 5XY 0.00202 -0.00384 0.00878 0.03212 0.00417 108 5XZ -0.00888 0.01668 -0.03870 0.00478 0.00499 109 5YZ 0.00099 -0.00185 0.00478 0.00380 -0.00055 36 37 38 39 40 36 3S 0.34363 37 3PX -0.02894 0.07384 38 3PY 0.00321 0.00383 0.10797 39 3PZ -0.01297 -0.01314 0.00147 0.09423 40 4XX -0.00467 -0.00619 0.00181 -0.00318 0.00138 41 4YY -0.00632 0.00609 -0.00179 -0.00555 -0.00007 42 4ZZ -0.00632 -0.00178 0.00019 0.00778 -0.00006 43 4XY -0.00022 0.00226 0.00554 -0.00030 -0.00009 44 4XZ 0.00114 -0.00476 -0.00035 -0.00337 0.00062 45 4YZ -0.00013 -0.00035 -0.00792 0.00037 -0.00015 46 6 H 1S 0.11242 0.03599 -0.11417 -0.04599 -0.00653 47 2S 0.02850 0.03071 -0.07611 -0.02808 -0.00411 48 3PX -0.00446 0.00194 0.00322 0.00093 -0.00008 49 3PY 0.00942 0.00172 -0.00171 -0.00215 -0.00032 50 3PZ 0.00326 0.00035 -0.00167 0.00253 -0.00030 51 7 H 1S 0.11240 0.06012 0.10356 -0.04590 -0.00406 52 2S 0.02848 0.04665 0.06757 -0.02802 -0.00231 53 3PX -0.00642 0.00071 -0.00377 0.00137 -0.00008 54 3PY -0.00822 -0.00226 -0.00048 0.00189 0.00032 55 3PZ 0.00325 0.00071 0.00155 0.00254 -0.00026 56 8 H 1S 0.10747 -0.02510 0.00274 0.12275 -0.00698 57 2S 0.02107 -0.00759 0.00081 0.08823 -0.00559 58 3PX 0.00091 0.00273 0.00009 -0.00055 -0.00032 59 3PY -0.00010 0.00008 0.00349 0.00006 0.00007 60 3PZ -0.01059 0.00116 -0.00013 -0.00365 0.00031 61 9 C 1S 0.00188 -0.00093 0.00548 0.00242 -0.00021 62 2S -0.00694 0.00292 -0.00792 -0.00253 0.00005 63 2PX -0.06487 0.03218 -0.00886 0.02309 -0.00085 64 2PY 0.02285 -0.02947 0.00501 0.00442 -0.00064 65 2PZ -0.03446 0.01478 0.01425 -0.00392 -0.00107 66 3S -0.00530 0.01369 -0.02625 -0.01595 -0.00112 67 3PX -0.02914 0.01312 -0.00311 0.01387 -0.00063 68 3PY 0.00523 -0.01948 0.00606 0.01016 0.00052 69 3PZ -0.01595 0.00556 0.01626 -0.00280 0.00016 70 4XX 0.00486 -0.00376 0.00125 -0.00079 0.00026 71 4YY -0.00178 0.00161 -0.00090 0.00052 0.00015 72 4ZZ -0.00269 0.00218 0.00007 0.00078 -0.00032 73 4XY -0.00015 0.00091 -0.00054 0.00049 -0.00026 74 4XZ 0.00263 -0.00116 0.00051 -0.00061 0.00005 75 4YZ -0.00120 0.00205 -0.00086 0.00014 -0.00014 76 10 H 1S -0.00690 -0.00307 -0.00669 0.00898 -0.00036 77 2S -0.00056 0.00167 -0.00072 0.00290 -0.00037 78 3PX -0.00073 0.00074 0.00029 0.00012 -0.00001 79 3PY 0.00051 -0.00028 0.00022 -0.00024 0.00001 80 3PZ -0.00071 0.00032 -0.00004 0.00007 -0.00004 81 11 H 1S 0.04862 -0.02876 0.00268 -0.01449 0.00129 82 2S 0.03892 -0.02940 0.01004 -0.01021 0.00175 83 3PX 0.00096 -0.00047 -0.00022 -0.00033 0.00001 84 3PY 0.00011 -0.00060 0.00018 0.00008 0.00003 85 3PZ 0.00022 -0.00038 0.00017 -0.00040 0.00001 86 12 H 1S -0.02887 0.01576 0.00412 -0.00092 -0.00142 87 2S -0.02292 0.01465 0.00025 0.00713 -0.00249 88 3PX -0.00079 0.00049 -0.00006 0.00067 -0.00001 89 3PY 0.00013 -0.00019 0.00000 -0.00015 -0.00005 90 3PZ 0.00085 -0.00039 0.00009 0.00019 0.00001 91 13 S 1S -0.00772 0.00232 -0.00026 -0.00085 0.00127 92 2S 0.03186 -0.00532 0.00059 0.00277 -0.00586 93 2PX -0.06380 0.06332 -0.00767 0.02782 -0.00771 94 2PY 0.00708 -0.00767 -0.00489 -0.00309 0.00166 95 2PZ -0.02981 0.03188 -0.00353 0.00836 -0.00847 96 3S -0.06038 -0.00388 0.00043 -0.00992 0.00944 97 3PX 0.13310 -0.16263 0.01927 -0.07056 0.01442 98 3PY -0.01478 0.01928 0.00884 0.00783 -0.00343 99 3PZ 0.07014 -0.08088 0.00896 -0.02607 0.01826 100 4S -0.08507 0.00302 -0.00035 0.03119 0.00176 101 4PX -0.00782 -0.02603 0.00457 -0.01979 0.00352 102 4PY 0.00087 0.00456 0.01463 0.00220 -0.00060 103 4PZ 0.01063 -0.03426 0.00379 -0.00790 0.00787 104 5XX 0.02761 -0.00988 0.00437 -0.01530 0.00103 105 5YY -0.01531 0.01082 -0.00447 0.00424 -0.00072 106 5ZZ -0.00475 -0.00221 0.00024 0.00854 0.00004 107 5XY -0.00558 0.00462 0.01626 0.00254 0.00007 108 5XZ 0.02189 -0.02007 0.00266 0.00282 0.00112 109 5YZ -0.00243 0.00266 0.00354 -0.00031 -0.00031 41 42 43 44 45 41 4YY 0.00108 42 4ZZ -0.00034 0.00117 43 4XY 0.00005 -0.00004 0.00053 44 4XZ -0.00028 -0.00005 -0.00016 0.00073 45 4YZ 0.00011 0.00001 -0.00039 -0.00001 0.00060 46 6 H 1S 0.00549 -0.00695 -0.00511 -0.00138 0.00829 47 2S 0.00498 -0.00404 -0.00369 -0.00165 0.00554 48 3PX 0.00011 0.00013 0.00020 -0.00019 -0.00024 49 3PY 0.00012 -0.00039 -0.00003 -0.00007 0.00012 50 3PZ -0.00012 0.00015 -0.00009 -0.00016 0.00014 51 7 H 1S 0.00304 -0.00696 0.00758 -0.00316 -0.00778 52 2S 0.00319 -0.00405 0.00558 -0.00282 -0.00504 53 3PX 0.00015 0.00021 -0.00016 -0.00011 0.00029 54 3PY -0.00012 0.00035 -0.00010 0.00012 0.00004 55 3PZ -0.00016 0.00015 0.00012 -0.00018 -0.00010 56 8 H 1S -0.01017 0.00908 -0.00041 -0.00373 0.00041 57 2S -0.00614 0.00849 -0.00007 -0.00252 0.00027 58 3PX 0.00020 -0.00006 0.00009 -0.00017 -0.00001 59 3PY -0.00006 0.00001 0.00019 -0.00001 -0.00025 60 3PZ 0.00044 -0.00011 0.00002 0.00012 -0.00001 61 9 C 1S -0.00098 0.00042 0.00066 0.00050 -0.00044 62 2S 0.00165 -0.00086 -0.00113 -0.00110 0.00082 63 2PX 0.00357 -0.00162 -0.00363 -0.00311 0.00077 64 2PY -0.00279 0.00275 0.00438 0.00296 -0.00019 65 2PZ -0.00035 0.00209 0.00112 0.00055 0.00033 66 3S 0.00419 -0.00269 -0.00231 -0.00193 0.00216 67 3PX 0.00160 -0.00058 -0.00184 -0.00162 0.00037 68 3PY -0.00247 0.00210 0.00206 0.00190 -0.00041 69 3PZ -0.00043 0.00078 0.00084 0.00032 -0.00054 70 4XX -0.00030 -0.00002 0.00012 0.00026 -0.00013 71 4YY 0.00020 -0.00029 -0.00016 -0.00024 0.00005 72 4ZZ 0.00001 0.00030 0.00000 0.00001 0.00002 73 4XY 0.00006 0.00011 0.00023 -0.00008 0.00006 74 4XZ -0.00014 0.00002 0.00017 0.00004 -0.00001 75 4YZ 0.00014 0.00001 -0.00019 -0.00007 0.00001 76 10 H 1S 0.00077 -0.00026 0.00049 -0.00045 0.00049 77 2S 0.00065 -0.00056 0.00117 -0.00054 0.00008 78 3PX 0.00003 -0.00003 -0.00006 -0.00004 -0.00002 79 3PY -0.00009 0.00006 0.00008 0.00005 -0.00001 80 3PZ 0.00002 0.00003 0.00003 -0.00001 0.00003 81 11 H 1S -0.00205 0.00029 0.00180 0.00191 -0.00042 82 2S -0.00237 0.00038 0.00150 0.00209 -0.00088 83 3PX 0.00001 -0.00001 0.00003 0.00000 0.00001 84 3PY -0.00005 0.00003 0.00006 0.00007 -0.00001 85 3PZ -0.00004 0.00004 0.00004 0.00006 0.00001 86 12 H 1S 0.00061 0.00146 0.00000 -0.00022 0.00058 87 2S -0.00022 0.00278 0.00027 0.00020 0.00049 88 3PX 0.00004 -0.00002 -0.00005 -0.00008 0.00001 89 3PY -0.00001 0.00006 0.00008 0.00006 0.00000 90 3PZ -0.00006 0.00001 0.00003 0.00003 -0.00004 91 13 S 1S -0.00037 0.00064 -0.00021 0.00151 -0.00017 92 2S 0.00239 -0.00246 0.00107 -0.00698 0.00078 93 2PX 0.00447 0.00040 0.00206 -0.00856 0.00114 94 2PY -0.00130 -0.00005 0.00391 0.00114 0.00155 95 2PZ 0.00083 0.00580 0.00121 0.00096 -0.00011 96 3S -0.00642 0.00370 -0.00206 0.01394 -0.00155 97 3PX -0.01109 -0.00209 -0.00440 0.01766 -0.00223 98 3PY 0.00306 0.00024 -0.00891 -0.00223 -0.00220 99 3PZ -0.00120 -0.01533 -0.00253 -0.00265 0.00030 100 4S -0.00416 0.00683 -0.00077 0.00479 -0.00054 101 4PX -0.00085 -0.00067 -0.00069 0.00344 -0.00056 102 4PY 0.00030 0.00007 -0.00098 -0.00056 -0.00151 103 4PZ -0.00045 -0.00585 -0.00108 -0.00124 0.00014 104 5XX -0.00053 -0.00110 0.00010 0.00144 -0.00037 105 5YY 0.00124 -0.00019 -0.00005 -0.00115 0.00034 106 5ZZ -0.00051 0.00063 -0.00007 -0.00047 0.00005 107 5XY -0.00007 0.00012 0.00152 -0.00046 -0.00103 108 5XZ -0.00196 0.00043 -0.00051 0.00156 -0.00021 109 5YZ 0.00040 -0.00005 -0.00088 -0.00021 -0.00030 46 47 48 49 50 46 6 H 1S 0.20877 47 2S 0.12715 0.08511 48 3PX -0.00434 -0.00215 0.00021 49 3PY 0.00734 0.00370 -0.00015 0.00041 50 3PZ 0.00244 0.00128 -0.00005 0.00010 0.00016 51 7 H 1S -0.01687 -0.02465 0.00258 0.00425 -0.00094 52 2S -0.02465 -0.01931 0.00239 0.00165 -0.00105 53 3PX 0.00159 0.00197 0.00000 -0.00013 0.00004 54 3PY -0.00471 -0.00214 0.00005 -0.00034 -0.00007 55 3PZ -0.00095 -0.00105 0.00005 0.00006 0.00010 56 8 H 1S -0.02121 -0.02914 -0.00033 0.00057 0.00474 57 2S -0.03115 -0.02512 0.00060 -0.00099 0.00297 58 3PX 0.00207 0.00138 0.00005 0.00012 0.00004 59 3PY -0.00383 -0.00257 0.00010 -0.00006 -0.00006 60 3PZ -0.00195 0.00013 0.00010 -0.00023 -0.00022 61 9 C 1S -0.00726 -0.00528 -0.00021 0.00001 -0.00005 62 2S 0.01256 0.01071 0.00020 0.00003 0.00012 63 2PX 0.02633 0.03870 0.00072 0.00022 0.00045 64 2PY -0.02868 -0.03381 -0.00084 -0.00032 -0.00069 65 2PZ -0.00760 -0.00611 -0.00019 -0.00018 -0.00043 66 3S 0.04863 0.03892 -0.00018 0.00095 0.00022 67 3PX 0.01112 0.01834 0.00035 0.00003 0.00028 68 3PY -0.02666 -0.02508 -0.00034 -0.00065 -0.00031 69 3PZ -0.01448 -0.01020 0.00017 -0.00029 -0.00040 70 4XX -0.00264 -0.00275 -0.00007 -0.00003 -0.00006 71 4YY 0.00188 0.00212 0.00004 0.00003 0.00003 72 4ZZ 0.00029 0.00038 0.00003 0.00000 0.00004 73 4XY 0.00039 -0.00012 0.00001 0.00003 0.00001 74 4XZ -0.00097 -0.00146 -0.00003 0.00000 -0.00001 75 4YZ 0.00170 0.00173 0.00006 0.00002 0.00006 76 10 H 1S 0.00298 0.00298 -0.00002 0.00006 -0.00007 77 2S 0.00114 -0.00010 0.00008 0.00025 -0.00015 78 3PX 0.00023 0.00047 0.00002 0.00001 0.00001 79 3PY -0.00057 -0.00071 -0.00002 -0.00001 -0.00001 80 3PZ 0.00014 0.00006 -0.00001 0.00000 0.00000 81 11 H 1S -0.01573 -0.02361 -0.00050 -0.00019 -0.00031 82 2S -0.02361 -0.02581 -0.00043 -0.00041 -0.00046 83 3PX -0.00003 -0.00026 0.00000 0.00000 0.00000 84 3PY -0.00053 -0.00053 -0.00002 -0.00001 -0.00002 85 3PZ -0.00031 -0.00046 -0.00002 -0.00001 -0.00002 86 12 H 1S 0.00305 0.00342 0.00008 -0.00007 -0.00005 87 2S 0.00086 0.00025 0.00007 -0.00009 0.00028 88 3PX 0.00034 0.00055 0.00001 0.00001 0.00002 89 3PY -0.00026 -0.00039 -0.00001 0.00000 -0.00001 90 3PZ -0.00047 -0.00041 0.00000 0.00000 0.00000 91 13 S 1S -0.00367 -0.00511 -0.00003 -0.00029 -0.00006 92 2S 0.01666 0.02056 0.00041 0.00095 0.00029 93 2PX 0.01569 0.02520 0.00169 0.00009 0.00097 94 2PY -0.00403 -0.01522 -0.00027 0.00005 -0.00026 95 2PZ 0.00073 0.00014 0.00083 -0.00021 0.00076 96 3S -0.03860 -0.03607 -0.00119 -0.00155 -0.00105 97 3PX -0.04585 -0.05864 -0.00600 -0.00032 -0.00347 98 3PY 0.01502 0.03545 0.00205 -0.00021 0.00123 99 3PZ -0.00164 -0.00029 -0.00237 0.00031 -0.00189 100 4S -0.04951 -0.03250 0.00053 -0.00275 0.00007 101 4PX -0.01521 -0.01075 -0.00080 -0.00070 -0.00123 102 4PY -0.01040 -0.00253 0.00079 -0.00015 0.00010 103 4PZ -0.00926 -0.00345 -0.00074 -0.00049 -0.00094 104 5XX 0.00275 -0.00314 -0.00051 0.00054 -0.00034 105 5YY 0.00648 0.00841 0.00033 -0.00003 0.00016 106 5ZZ -0.00574 -0.00355 0.00008 -0.00030 0.00017 107 5XY -0.01802 -0.01200 0.00058 -0.00029 -0.00026 108 5XZ -0.00766 -0.00869 -0.00064 -0.00006 -0.00002 109 5YZ 0.00030 0.00328 0.00026 -0.00004 0.00006 51 52 53 54 55 51 7 H 1S 0.20877 52 2S 0.12716 0.08514 53 3PX -0.00584 -0.00291 0.00028 54 3PY -0.00621 -0.00314 0.00017 0.00033 55 3PZ 0.00244 0.00128 -0.00007 -0.00009 0.00016 56 8 H 1S -0.02121 -0.02915 -0.00044 -0.00049 0.00474 57 2S -0.03115 -0.02512 0.00080 0.00084 0.00297 58 3PX 0.00285 0.00190 0.00000 -0.00013 0.00005 59 3PY 0.00328 0.00220 -0.00012 -0.00001 0.00005 60 3PZ -0.00195 0.00013 0.00015 0.00020 -0.00022 61 9 C 1S 0.00184 -0.00143 0.00003 -0.00005 0.00005 62 2S -0.00397 0.00079 0.00013 0.00006 -0.00016 63 2PX -0.00850 -0.00035 0.00057 0.00015 -0.00039 64 2PY 0.00290 0.01223 -0.00082 0.00055 0.00037 65 2PZ 0.00342 -0.00315 0.00016 0.00001 -0.00001 66 3S -0.00690 -0.00057 0.00070 -0.00055 -0.00071 67 3PX -0.00546 -0.00118 0.00026 0.00014 -0.00013 68 3PY -0.00492 0.00139 -0.00043 0.00070 0.00030 69 3PZ 0.00898 0.00290 -0.00027 0.00004 0.00007 70 4XX 0.00043 -0.00002 -0.00013 0.00002 0.00000 71 4YY -0.00002 0.00030 0.00005 -0.00002 -0.00002 72 4ZZ -0.00026 -0.00056 0.00006 -0.00001 0.00003 73 4XY 0.00077 0.00129 0.00004 -0.00002 0.00005 74 4XZ 0.00060 0.00024 -0.00002 -0.00002 0.00003 75 4YZ -0.00028 -0.00049 0.00006 -0.00003 0.00000 76 10 H 1S -0.00124 0.00909 -0.00013 0.00025 0.00001 77 2S 0.00909 0.01317 -0.00020 -0.00012 0.00013 78 3PX 0.00028 -0.00005 0.00000 -0.00001 0.00000 79 3PY -0.00005 -0.00023 0.00001 0.00000 0.00001 80 3PZ 0.00001 0.00013 0.00001 0.00000 0.00000 81 11 H 1S 0.00298 0.00114 -0.00062 0.00005 0.00014 82 2S 0.00299 -0.00010 -0.00082 0.00024 0.00006 83 3PX 0.00006 0.00022 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00015 -0.00003 0.00001 0.00000 85 3PZ -0.00007 -0.00015 -0.00001 0.00001 0.00000 86 12 H 1S -0.00061 -0.00309 0.00032 -0.00001 0.00001 87 2S -0.00480 -0.00581 0.00048 0.00005 0.00029 88 3PX -0.00006 0.00003 0.00001 0.00000 0.00001 89 3PY 0.00014 0.00030 -0.00001 0.00000 0.00000 90 3PZ 0.00012 0.00008 -0.00001 0.00000 0.00001 91 13 S 1S -0.00367 -0.00510 0.00004 0.00029 -0.00006 92 2S 0.01665 0.02054 0.00019 -0.00101 0.00029 93 2PX 0.01619 0.02794 0.00165 -0.00045 0.00100 94 2PY 0.00049 0.00932 -0.00009 0.00009 0.00004 95 2PZ 0.00074 0.00016 0.00086 0.00003 0.00076 96 3S -0.03859 -0.03605 -0.00082 0.00178 -0.00105 97 3PX -0.04802 -0.06501 -0.00610 0.00164 -0.00366 98 3PY -0.00460 -0.02174 -0.00073 -0.00012 -0.00044 99 3PZ -0.00166 -0.00033 -0.00238 0.00022 -0.00189 100 4S -0.04949 -0.03246 0.00112 0.00257 0.00008 101 4PX -0.01257 -0.00994 -0.00079 0.00085 -0.00122 102 4PY 0.01349 0.00483 -0.00064 -0.00016 0.00018 103 4PZ -0.00927 -0.00347 -0.00061 0.00064 -0.00094 104 5XX 0.00961 0.00186 -0.00080 -0.00045 -0.00022 105 5YY -0.00039 0.00340 0.00051 0.00000 0.00004 106 5ZZ -0.00574 -0.00354 0.00014 0.00027 0.00017 107 5XY 0.01722 0.01371 -0.00033 -0.00005 0.00036 108 5XZ -0.00752 -0.00919 -0.00065 0.00020 -0.00003 109 5YZ 0.00139 -0.00129 -0.00012 -0.00003 -0.00005 56 57 58 59 60 56 8 H 1S 0.21042 57 2S 0.13596 0.10206 58 3PX -0.00023 0.00009 0.00013 59 3PY 0.00003 -0.00001 0.00000 0.00011 60 3PZ -0.00886 -0.00456 -0.00001 0.00000 0.00051 61 9 C 1S 0.00440 0.00231 0.00016 -0.00008 -0.00008 62 2S -0.00720 -0.00544 -0.00021 -0.00004 0.00020 63 2PX -0.00891 -0.01259 0.00025 -0.00042 0.00065 64 2PY 0.01468 0.01532 0.00002 0.00052 -0.00026 65 2PZ 0.00103 0.01941 -0.00046 0.00060 0.00037 66 3S -0.02887 -0.02292 0.00036 -0.00071 0.00085 67 3PX -0.00077 -0.00413 0.00011 -0.00018 0.00021 68 3PY 0.01626 0.01406 -0.00031 0.00037 -0.00035 69 3PZ -0.00092 0.00712 -0.00035 0.00059 0.00019 70 4XX 0.00043 -0.00055 -0.00007 0.00004 -0.00007 71 4YY -0.00124 -0.00216 0.00000 -0.00004 0.00002 72 4ZZ 0.00146 0.00278 0.00006 -0.00001 0.00001 73 4XY 0.00067 0.00097 0.00008 0.00000 0.00001 74 4XZ 0.00062 0.00041 -0.00003 0.00003 -0.00005 75 4YZ -0.00004 0.00033 0.00008 -0.00005 0.00002 76 10 H 1S -0.00060 -0.00480 0.00015 -0.00002 0.00012 77 2S -0.00309 -0.00581 0.00028 0.00012 0.00008 78 3PX -0.00011 -0.00010 0.00001 0.00000 0.00000 79 3PY 0.00030 0.00047 -0.00001 0.00000 -0.00001 80 3PZ 0.00001 0.00029 0.00000 0.00001 0.00001 81 11 H 1S 0.00304 0.00086 -0.00035 0.00025 -0.00047 82 2S 0.00341 0.00025 -0.00054 0.00040 -0.00041 83 3PX -0.00009 -0.00010 0.00000 0.00000 0.00000 84 3PY 0.00006 0.00004 -0.00001 0.00001 0.00000 85 3PZ -0.00005 0.00028 -0.00002 0.00001 0.00000 86 12 H 1S 0.00119 0.01499 -0.00015 0.00026 0.00031 87 2S 0.01499 0.02659 0.00023 0.00005 -0.00004 88 3PX 0.00030 -0.00002 0.00000 0.00000 -0.00001 89 3PY -0.00007 0.00023 0.00002 0.00001 0.00002 90 3PZ 0.00031 -0.00004 0.00002 -0.00001 -0.00001 91 13 S 1S -0.00065 0.00036 0.00006 -0.00001 0.00024 92 2S 0.00108 -0.00491 0.00013 -0.00001 -0.00057 93 2PX 0.01562 0.02106 0.00166 -0.00016 0.00012 94 2PY -0.00174 -0.00235 -0.00016 0.00024 -0.00001 95 2PZ 0.02104 0.04804 0.00136 -0.00015 0.00029 96 3S -0.01238 0.01558 -0.00081 0.00009 0.00106 97 3PX -0.04196 -0.04819 -0.00541 0.00055 -0.00069 98 3PY 0.00467 0.00537 0.00056 -0.00046 0.00008 99 3PZ -0.06192 -0.12435 -0.00544 0.00060 -0.00129 100 4S 0.03025 0.04896 -0.00050 0.00006 0.00069 101 4PX -0.02985 -0.02025 -0.00109 0.00016 0.00119 102 4PY 0.00332 0.00225 0.00016 0.00030 -0.00013 103 4PZ -0.02866 -0.05123 -0.00237 0.00026 -0.00002 104 5XX -0.00936 -0.01006 -0.00017 0.00013 -0.00016 105 5YY -0.00316 -0.00220 0.00037 -0.00015 0.00034 106 5ZZ 0.01018 0.00714 -0.00025 0.00003 -0.00028 107 5XY 0.00080 0.00102 0.00014 0.00057 0.00006 108 5XZ 0.01146 0.00430 -0.00058 0.00007 -0.00072 109 5YZ -0.00127 -0.00048 0.00007 0.00004 0.00008 61 62 63 64 65 61 9 C 1S 2.05303 62 2S -0.05811 0.31052 63 2PX 0.00525 -0.01025 0.41716 64 2PY -0.01198 0.02339 0.03462 0.35333 65 2PZ -0.00568 0.01243 0.01830 -0.04175 0.41095 66 3S -0.19491 0.31286 -0.00014 0.00033 -0.00638 67 3PX -0.00388 0.00413 0.20529 0.02339 0.00987 68 3PY 0.00885 -0.00944 0.02338 0.16217 -0.02249 69 3PZ 0.00175 -0.00033 0.01149 -0.02621 0.19436 70 4XX -0.01469 -0.00680 -0.01055 0.00468 -0.01118 71 4YY -0.01526 -0.00686 0.01170 -0.00728 -0.00873 72 4ZZ -0.01472 -0.00689 0.00180 -0.00415 0.01672 73 4XY 0.00036 0.00004 0.00261 0.01474 -0.00153 74 4XZ 0.00014 0.00010 -0.01512 -0.00187 0.00289 75 4YZ -0.00031 -0.00022 -0.00187 -0.01166 -0.00663 76 10 H 1S -0.05858 0.11373 0.15250 0.20136 -0.08854 77 2S -0.01234 0.03316 0.09856 0.14151 -0.05707 78 3PX 0.00339 -0.00605 0.00324 -0.00543 0.00245 79 3PY 0.00439 -0.00807 -0.00667 -0.00331 0.00364 80 3PZ -0.00194 0.00354 0.00226 0.00299 0.00564 81 11 H 1S -0.05858 0.11373 -0.25137 0.02443 -0.08866 82 2S -0.01234 0.03316 -0.17081 0.02351 -0.05714 83 3PX -0.00552 0.01003 -0.00632 0.00216 -0.00435 84 3PY 0.00049 -0.00102 0.00340 0.00626 0.00067 85 3PZ -0.00194 0.00355 -0.00374 0.00036 0.00563 86 12 H 1S -0.05860 0.11467 0.01322 -0.03034 0.26534 87 2S -0.01054 0.03017 0.00411 -0.00949 0.19267 88 3PX 0.00027 -0.00046 0.00688 0.00026 0.00031 89 3PY -0.00063 0.00106 0.00026 0.00640 -0.00069 90 3PZ 0.00573 -0.01053 -0.00030 0.00069 -0.00814 91 13 S 1S -0.00045 0.00044 0.00504 -0.01150 -0.00399 92 2S 0.00208 -0.00172 -0.02266 0.05171 0.01522 93 2PX -0.00852 0.01424 0.01477 -0.04939 -0.02460 94 2PY 0.01944 -0.03251 -0.04939 0.10584 0.05613 95 2PZ 0.01201 -0.02427 -0.02757 0.06291 0.03284 96 3S 0.00214 -0.01582 0.04342 -0.09907 -0.03743 97 3PX 0.01930 -0.03617 -0.04582 0.12651 0.06232 98 3PY -0.04404 0.08257 0.12652 -0.27912 -0.14222 99 3PZ -0.02890 0.06175 0.07183 -0.16392 -0.09416 100 4S 0.03715 -0.05109 0.01972 -0.04503 0.06011 101 4PX -0.00323 0.00441 0.01476 0.03259 0.01932 102 4PY 0.00738 -0.01006 0.03260 -0.04536 -0.04407 103 4PZ 0.00163 0.00840 0.03167 -0.07229 -0.03406 104 5XX 0.00295 -0.00644 -0.02641 0.00678 -0.00033 105 5YY -0.00784 0.01408 0.02404 -0.00136 -0.02266 106 5ZZ 0.00040 -0.00134 0.00285 -0.00650 0.01718 107 5XY 0.00675 -0.01285 0.01397 0.02507 0.01398 108 5XZ 0.00359 -0.00674 -0.00268 0.01602 -0.00202 109 5YZ -0.00819 0.01538 0.01602 -0.03222 0.00460 66 67 68 69 70 66 3S 0.34363 67 3PX 0.01168 0.10278 68 3PY -0.02667 0.01287 0.07905 69 3PZ -0.01298 0.00531 -0.01211 0.09423 70 4XX -0.00607 -0.00517 0.00246 -0.00519 0.00099 71 4YY -0.00492 0.00521 -0.00255 -0.00354 0.00007 72 4ZZ -0.00632 0.00071 -0.00164 0.00778 -0.00030 73 4XY -0.00072 0.00146 0.00663 -0.00103 0.00010 74 4XZ -0.00046 -0.00744 -0.00119 0.00136 0.00030 75 4YZ 0.00105 -0.00119 -0.00524 -0.00311 -0.00003 76 10 H 1S 0.11241 0.08095 0.08825 -0.04591 -0.00133 77 2S 0.02850 0.05060 0.06465 -0.02804 -0.00005 78 3PX -0.00593 0.00134 -0.00207 0.00140 -0.00010 79 3PY -0.00857 -0.00357 -0.00111 0.00187 0.00019 80 3PZ 0.00325 0.00127 0.00114 0.00254 -0.00023 81 11 H 1S 0.11241 -0.11973 0.00034 -0.04596 0.00694 82 2S 0.02850 -0.08182 0.00664 -0.02807 0.00600 83 3PX 0.01032 -0.00279 0.00024 -0.00233 0.00009 84 3PY -0.00146 0.00175 0.00302 0.00024 0.00002 85 3PZ 0.00326 -0.00170 -0.00016 0.00253 -0.00010 86 12 H 1S 0.10746 0.01011 -0.02314 0.12276 -0.00968 87 2S 0.02105 0.00305 -0.00700 0.08823 -0.00606 88 3PX -0.00036 0.00337 0.00029 0.00023 -0.00017 89 3PY 0.00084 0.00029 0.00284 -0.00051 0.00006 90 3PZ -0.01059 -0.00047 0.00107 -0.00365 0.00042 91 13 S 1S -0.00772 -0.00094 0.00214 -0.00085 -0.00012 92 2S 0.03186 0.00215 -0.00490 0.00276 0.00113 93 2PX 0.02577 0.00551 -0.02570 -0.01123 -0.00354 94 2PY -0.05881 -0.02570 0.05291 0.02564 0.00139 95 2PZ -0.02982 -0.01287 0.02938 0.00837 -0.00059 96 3S -0.06038 0.00157 -0.00358 -0.00991 -0.00401 97 3PX -0.05376 -0.01731 0.06461 0.02848 0.00855 98 3PY 0.12268 0.06461 -0.13643 -0.06503 -0.00432 99 3PZ 0.07017 0.03264 -0.07454 -0.02608 0.00177 100 4S -0.08509 -0.00123 0.00281 0.03118 -0.00325 101 4PX 0.00316 0.00844 0.01531 0.00799 0.00071 102 4PY -0.00721 0.01531 -0.01981 -0.01824 0.00009 103 4PZ 0.01063 0.01382 -0.03156 -0.00792 0.00082 104 5XX -0.00876 -0.01316 0.00292 0.00126 0.00135 105 5YY 0.02106 0.01278 -0.00206 -0.01232 -0.00070 106 5ZZ -0.00475 0.00089 -0.00204 0.00855 -0.00043 107 5XY -0.01867 0.00685 0.01323 0.00851 -0.00016 108 5XZ -0.00884 -0.00007 0.00890 -0.00114 0.00116 109 5YZ 0.02018 0.00890 -0.01647 0.00259 -0.00114 71 72 73 74 75 71 4YY 0.00120 72 4ZZ -0.00011 0.00117 73 4XY -0.00022 -0.00012 0.00072 74 4XZ -0.00044 0.00002 -0.00010 0.00062 75 4YZ 0.00034 -0.00005 -0.00048 -0.00005 0.00071 76 10 H 1S 0.00031 -0.00696 0.00857 -0.00648 -0.00533 77 2S 0.00093 -0.00405 0.00640 -0.00397 -0.00419 78 3PX 0.00026 0.00027 -0.00020 -0.00009 0.00013 79 3PY -0.00007 0.00031 -0.00012 0.00029 0.00002 80 3PZ -0.00019 0.00015 0.00013 -0.00004 -0.00020 81 11 H 1S -0.00797 -0.00695 -0.00025 0.00832 0.00115 82 2S -0.00512 -0.00404 -0.00004 0.00577 0.00007 83 3PX -0.00029 -0.00041 0.00005 0.00018 0.00005 84 3PY -0.00006 0.00001 0.00026 -0.00012 -0.00025 85 3PZ -0.00033 0.00015 -0.00001 0.00018 -0.00011 86 12 H 1S -0.00746 0.00909 -0.00139 0.00150 -0.00344 87 2S -0.00568 0.00849 -0.00024 0.00101 -0.00232 88 3PX 0.00022 0.00003 0.00003 -0.00024 -0.00003 89 3PY -0.00017 -0.00006 0.00027 -0.00003 -0.00018 90 3PZ 0.00033 -0.00011 0.00006 -0.00005 0.00011 91 13 S 1S 0.00102 0.00064 -0.00071 -0.00061 0.00139 92 2S -0.00460 -0.00246 0.00359 0.00282 -0.00644 93 2PX 0.00484 -0.00016 0.00045 0.00001 0.00381 94 2PY -0.00437 0.00037 0.00610 0.00381 -0.00701 95 2PZ -0.00705 0.00580 0.00405 -0.00039 0.00089 96 3S 0.00701 0.00370 -0.00690 -0.00563 0.01285 97 3PX -0.00989 0.00085 -0.00139 0.00083 -0.00748 98 3PY 0.00738 -0.00193 -0.01300 -0.00748 0.01463 99 3PZ 0.01529 -0.01534 -0.00847 0.00107 -0.00244 100 4S 0.00086 0.00683 -0.00257 -0.00194 0.00441 101 4PX -0.00178 0.00027 0.00011 -0.00075 -0.00186 102 4PY 0.00236 -0.00062 -0.00206 -0.00186 0.00269 103 4PZ 0.00660 -0.00585 -0.00362 0.00050 -0.00114 104 5XX -0.00083 -0.00033 -0.00008 0.00095 -0.00043 105 5YY 0.00121 -0.00096 0.00025 -0.00107 0.00070 106 5ZZ -0.00004 0.00063 -0.00024 0.00019 -0.00044 107 5XY 0.00017 0.00040 0.00133 -0.00022 -0.00136 108 5XZ -0.00082 -0.00017 -0.00004 -0.00001 -0.00070 109 5YZ 0.00037 0.00040 -0.00151 -0.00070 0.00128 76 77 78 79 80 76 10 H 1S 0.20877 77 2S 0.12715 0.08512 78 3PX -0.00419 -0.00213 0.00023 79 3PY -0.00742 -0.00371 0.00016 0.00039 80 3PZ 0.00244 0.00128 -0.00006 -0.00009 0.00016 81 11 H 1S -0.01686 -0.02464 -0.00497 0.00011 -0.00095 82 2S -0.02463 -0.01930 -0.00263 0.00124 -0.00105 83 3PX 0.00329 0.00087 -0.00029 -0.00022 0.00004 84 3PY 0.00373 0.00277 -0.00004 -0.00005 0.00007 85 3PZ -0.00094 -0.00105 -0.00008 0.00002 0.00010 86 12 H 1S -0.02120 -0.02915 -0.00033 -0.00057 0.00474 87 2S -0.03115 -0.02513 0.00056 0.00101 0.00297 88 3PX 0.00228 0.00154 0.00006 -0.00010 0.00003 89 3PY 0.00370 0.00247 -0.00011 -0.00007 0.00006 90 3PZ -0.00195 0.00013 0.00015 0.00021 -0.00022 91 13 S 1S -0.00367 -0.00510 0.00026 0.00012 -0.00006 92 2S 0.01665 0.02054 -0.00103 -0.00012 0.00029 93 2PX -0.00435 0.00059 0.00038 -0.00049 -0.00026 94 2PY 0.01560 0.02944 -0.00084 0.00136 0.00097 95 2PZ 0.00074 0.00016 -0.00023 0.00082 0.00076 96 3S -0.03860 -0.03606 0.00194 -0.00025 -0.00105 97 3PX 0.00991 -0.00141 -0.00091 0.00089 0.00067 98 3PY -0.04722 -0.06852 0.00326 -0.00531 -0.00362 99 3PZ -0.00165 -0.00030 0.00092 -0.00221 -0.00189 100 4S -0.04948 -0.03247 0.00211 0.00184 0.00008 101 4PX 0.01661 0.00756 -0.00027 -0.00048 0.00053 102 4PY -0.00798 -0.00805 0.00101 -0.00067 -0.00112 103 4PZ -0.00926 -0.00345 0.00080 -0.00039 -0.00094 104 5XX -0.00798 -0.00349 -0.00018 0.00053 -0.00016 105 5YY 0.01720 0.00875 -0.00016 -0.00094 -0.00002 106 5ZZ -0.00574 -0.00355 0.00022 0.00022 0.00017 107 5XY 0.01088 0.01178 0.00005 0.00018 0.00038 108 5XZ 0.00357 0.00151 -0.00011 0.00005 -0.00004 109 5YZ -0.00677 -0.00916 0.00037 -0.00057 -0.00004 81 82 83 84 85 81 11 H 1S 0.20877 82 2S 0.12715 0.08511 83 3PX 0.00829 0.00417 0.00047 84 3PY -0.00195 -0.00095 -0.00006 0.00014 85 3PZ 0.00244 0.00128 0.00011 -0.00001 0.00016 86 12 H 1S -0.02120 -0.02914 0.00064 -0.00014 0.00474 87 2S -0.03115 -0.02513 -0.00113 0.00027 0.00297 88 3PX -0.00427 -0.00286 -0.00012 0.00005 -0.00007 89 3PY 0.00083 0.00055 0.00007 0.00011 0.00002 90 3PZ -0.00195 0.00013 -0.00025 0.00003 -0.00022 91 13 S 1S -0.00367 -0.00511 -0.00027 -0.00011 -0.00006 92 2S 0.01666 0.02055 0.00078 0.00067 0.00029 93 2PX -0.00852 -0.02203 0.00025 -0.00072 -0.00053 94 2PY 0.01377 0.01953 -0.00036 0.00149 0.00085 95 2PZ 0.00073 0.00015 -0.00045 0.00073 0.00076 96 3S -0.03861 -0.03607 -0.00113 -0.00159 -0.00105 97 3PX 0.02799 0.05132 -0.00122 0.00355 0.00221 98 3PY -0.03930 -0.04542 0.00117 -0.00500 -0.00295 99 3PZ -0.00164 -0.00030 0.00100 -0.00217 -0.00189 100 4S -0.04949 -0.03248 -0.00278 -0.00031 0.00007 101 4PX -0.00540 0.00079 -0.00023 0.00097 0.00046 102 4PY -0.01761 -0.01101 -0.00052 -0.00072 -0.00115 103 4PZ -0.00925 -0.00344 -0.00025 -0.00085 -0.00094 104 5XX 0.01502 0.01330 0.00016 0.00002 0.00024 105 5YY -0.00579 -0.00803 0.00037 -0.00004 -0.00042 106 5ZZ -0.00574 -0.00355 -0.00031 -0.00001 0.00017 107 5XY -0.01361 -0.00609 -0.00063 0.00059 -0.00005 108 5XZ 0.00256 0.00572 -0.00015 0.00041 0.00006 109 5YZ -0.00722 -0.00732 0.00009 -0.00053 0.00000 86 87 88 89 90 86 12 H 1S 0.21043 87 2S 0.13597 0.10207 88 3PX 0.00009 -0.00003 0.00012 89 3PY -0.00021 0.00008 -0.00001 0.00013 90 3PZ -0.00886 -0.00456 0.00000 -0.00001 0.00051 91 13 S 1S -0.00065 0.00036 -0.00002 0.00005 0.00024 92 2S 0.00108 -0.00490 -0.00005 0.00012 -0.00057 93 2PX -0.00631 -0.00852 0.00046 -0.00053 -0.00005 94 2PY 0.01439 0.01940 -0.00053 0.00144 0.00011 95 2PZ 0.02104 0.04806 -0.00055 0.00126 0.00029 96 3S -0.01237 0.01559 0.00033 -0.00074 0.00106 97 3PX 0.01695 0.01948 -0.00122 0.00186 0.00028 98 3PY -0.03866 -0.04438 0.00186 -0.00465 -0.00064 99 3PZ -0.06193 -0.12439 0.00220 -0.00501 -0.00129 100 4S 0.03024 0.04897 0.00020 -0.00046 0.00069 101 4PX 0.01205 0.00818 0.00009 0.00052 -0.00048 102 4PY -0.02750 -0.01866 0.00052 -0.00088 0.00109 103 4PZ -0.02868 -0.05126 0.00096 -0.00218 -0.00002 104 5XX -0.00410 -0.00340 -0.00046 0.00012 0.00026 105 5YY -0.00842 -0.00887 0.00038 0.00006 -0.00008 106 5ZZ 0.01018 0.00714 0.00010 -0.00023 -0.00028 107 5XY 0.00270 0.00342 0.00027 0.00039 0.00022 108 5XZ -0.00463 -0.00174 -0.00005 0.00023 0.00029 109 5YZ 0.01056 0.00396 0.00023 -0.00049 -0.00067 91 92 93 94 95 91 13 S 1S 2.15359 92 2S -0.59981 2.35106 93 2PX 0.00000 0.00000 2.05839 94 2PY 0.00000 0.00000 0.00000 2.05839 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 0.00000 -0.18608 -0.00001 0.00000 98 3PY 0.00000 0.00000 -0.00001 -0.18607 0.00001 99 3PZ -0.02034 0.08807 0.00000 0.00001 -0.28728 100 4S 0.07329 -0.27895 -0.00001 0.00003 0.07593 101 4PX 0.00000 0.00000 -0.06611 -0.00001 0.00000 102 4PY 0.00000 0.00001 0.00000 -0.06610 0.00000 103 4PZ -0.00344 0.02484 -0.00001 0.00002 -0.15998 104 5XX 0.02636 -0.03456 -0.01412 0.00486 -0.00319 105 5YY 0.02636 -0.03456 0.01412 -0.00486 -0.00320 106 5ZZ 0.02403 -0.02443 0.00000 0.00000 -0.00455 107 5XY 0.00000 0.00000 0.00562 0.01630 0.00001 108 5XZ 0.00000 0.00000 -0.02120 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 -0.02121 0.00000 96 97 98 99 100 96 3S 1.21261 97 3PX 0.00001 0.65308 98 3PY 0.00001 0.00002 0.65306 99 3PZ -0.23263 0.00001 -0.00002 0.92394 100 4S 0.45097 0.00001 -0.00006 -0.20333 0.24134 101 4PX 0.00000 0.12295 0.00002 0.00002 -0.00001 102 4PY -0.00001 0.00001 0.12292 0.00000 -0.00002 103 4PZ -0.11562 0.00001 -0.00003 0.38103 -0.07973 104 5XX -0.00136 0.04055 -0.01397 0.00683 -0.00622 105 5YY -0.00136 -0.04055 0.01397 0.00684 -0.00622 106 5ZZ -0.02635 0.00000 0.00000 0.01458 0.00149 107 5XY 0.00000 -0.01614 -0.04683 -0.00001 0.00000 108 5XZ 0.00000 0.06296 0.00000 -0.00001 0.00000 109 5YZ 0.00000 0.00000 0.06296 0.00001 -0.00001 101 102 103 104 105 101 4PX 0.03092 102 4PY 0.00000 0.03092 103 4PZ 0.00001 -0.00001 0.16197 104 5XX 0.00435 -0.00150 0.00203 0.00831 105 5YY -0.00434 0.00149 0.00204 -0.00460 0.00831 106 5ZZ 0.00000 0.00000 0.00788 -0.00093 -0.00093 107 5XY -0.00173 -0.00502 -0.00001 0.00000 0.00000 108 5XZ 0.00989 0.00000 0.00000 0.00342 -0.00341 109 5YZ 0.00000 0.00989 0.00000 -0.00118 0.00118 106 107 108 109 106 5ZZ 0.00397 107 5XY 0.00000 0.00861 108 5XZ 0.00000 -0.00136 0.00792 109 5YZ 0.00000 -0.00394 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 0.39926 4 2PY 0.00000 0.00000 0.00000 0.37122 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41093 6 3S -0.03592 0.25414 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11005 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09929 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11073 10 4XX -0.00117 -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 -0.00190 0.03101 0.08711 0.00114 0.01032 17 2S -0.00113 0.01576 0.04309 0.00038 0.00480 18 3PX -0.00024 0.00276 0.00211 0.00004 0.00067 19 3PY 0.00000 0.00003 -0.00002 0.00100 0.00000 20 3PZ -0.00003 0.00033 0.00057 0.00001 0.00056 21 3 H 1S -0.00190 0.03102 0.01424 0.07381 0.01051 22 2S -0.00114 0.01577 0.00639 0.03698 0.00489 23 3PX -0.00004 0.00045 0.00045 0.00057 0.00010 24 3PY -0.00020 0.00234 0.00077 0.00133 0.00059 25 3PZ -0.00003 0.00033 0.00010 0.00049 0.00055 26 4 H 1S -0.00191 0.03128 0.00039 0.00067 0.09738 27 2S -0.00097 0.01436 0.00009 0.00015 0.05100 28 3PX 0.00000 0.00001 0.00101 0.00000 -0.00001 29 3PY 0.00000 0.00002 0.00000 0.00097 -0.00002 30 3PZ -0.00026 0.00306 0.00001 0.00002 0.00291 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 33 2PX 0.00000 -0.00002 -0.00014 -0.00003 0.00000 34 2PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00014 -0.00176 -0.00009 0.00000 37 3PX 0.00001 -0.00029 -0.00266 -0.00077 0.00000 38 3PY 0.00001 -0.00020 -0.00004 0.00001 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 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 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 -0.00006 -0.00001 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 0.00009 0.00003 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 -0.00030 -0.00011 0.00016 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00002 0.00000 -0.00020 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00014 0.00004 -0.00189 0.00000 67 3PX 0.00000 -0.00004 -0.00006 0.00013 0.00000 68 3PY 0.00002 -0.00044 -0.00009 -0.00345 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 0.00001 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 0.00002 0.00001 0.00012 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 0.00005 -0.00012 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 -0.00002 -0.00039 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 -0.00018 -0.00033 -0.00006 93 2PX 0.00000 -0.00005 -0.00010 -0.00031 -0.00010 94 2PY 0.00000 -0.00010 -0.00031 -0.00044 -0.00019 95 2PZ 0.00000 -0.00005 -0.00012 -0.00022 -0.00004 96 3S 0.00002 -0.00146 0.00454 0.00840 0.00214 97 3PX -0.00030 0.00497 0.00298 0.01732 0.00576 98 3PY -0.00055 0.00918 0.01732 0.01977 0.01065 99 3PZ -0.00024 0.00464 0.00664 0.01227 -0.00002 100 4S 0.00137 -0.01152 0.00247 0.00456 -0.00411 101 4PX 0.00022 -0.00150 -0.00010 0.00513 0.00205 102 4PY 0.00040 -0.00278 0.00513 0.00086 0.00379 103 4PZ 0.00006 0.00157 0.00336 0.00621 -0.00259 104 5XX 0.00000 -0.00004 -0.00062 0.00073 0.00031 105 5YY -0.00002 0.00071 0.00219 -0.00103 0.00119 106 5ZZ 0.00000 -0.00006 0.00019 0.00035 -0.00013 107 5XY -0.00004 0.00135 0.00024 0.00214 0.00129 108 5XZ -0.00001 0.00048 0.00030 0.00148 -0.00003 109 5YZ -0.00003 0.00088 0.00148 0.00172 -0.00006 6 7 8 9 10 6 3S 0.34363 7 3PX 0.00000 0.09609 8 3PY 0.00000 0.00000 0.08571 9 3PZ 0.00000 0.00000 0.00000 0.09423 10 4XX -0.00362 0.00000 0.00000 0.00000 0.00095 11 4YY -0.00330 0.00000 0.00000 0.00000 0.00006 12 4ZZ -0.00398 0.00000 0.00000 0.00000 -0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04231 0.05678 0.00131 0.00748 0.00264 17 2S 0.02004 0.04471 0.00066 0.00517 0.00232 18 3PX 0.00169 0.00006 0.00003 0.00018 0.00002 19 3PY 0.00001 -0.00001 0.00064 0.00000 0.00000 20 3PZ 0.00018 0.00012 0.00000 0.00045 -0.00002 21 3 H 1S 0.04232 0.01135 0.04661 0.00762 -0.00073 22 2S 0.02007 0.00758 0.03768 0.00527 -0.00087 23 3PX 0.00025 0.00041 0.00010 0.00003 0.00000 24 3PY 0.00146 0.00023 -0.00002 0.00015 -0.00004 25 3PZ 0.00018 0.00003 0.00010 0.00045 -0.00002 26 4 H 1S 0.04046 0.00042 0.00072 0.06296 -0.00107 27 2S 0.01483 0.00014 0.00024 0.05123 -0.00209 28 3PX 0.00001 0.00065 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00000 0.00061 -0.00001 0.00000 30 3PZ 0.00182 0.00001 0.00002 0.00017 -0.00005 31 5 C 1S 0.00000 0.00003 -0.00001 0.00000 0.00000 32 2S -0.00014 -0.00052 0.00004 0.00000 0.00000 33 2PX -0.00135 -0.00193 -0.00112 0.00000 0.00001 34 2PY -0.00050 -0.00039 -0.00002 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 36 3S -0.00046 -0.00520 0.00010 0.00000 0.00012 37 3PX -0.00336 -0.00474 -0.00263 0.00000 0.00030 38 3PY -0.00174 -0.00008 0.00003 0.00000 0.00002 39 3PZ 0.00000 0.00000 0.00000 -0.00025 0.00000 40 4XX 0.00000 0.00002 0.00001 0.00000 0.00000 41 4YY 0.00004 0.00005 0.00002 0.00000 0.00000 42 4ZZ -0.00003 -0.00004 -0.00003 0.00000 0.00000 43 4XY 0.00004 0.00009 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00005 -0.00011 0.00001 -0.00003 0.00000 47 2S -0.00003 -0.00021 -0.00001 -0.00005 -0.00001 48 3PX -0.00001 -0.00001 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 0.00003 0.00004 0.00004 0.00000 0.00000 52 2S 0.00056 0.00082 0.00044 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 -0.00013 -0.00021 -0.00001 0.00000 57 2S -0.00170 -0.00101 -0.00083 0.00044 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00003 0.00000 0.00000 62 2S -0.00014 0.00003 -0.00051 0.00000 0.00000 63 2PX -0.00008 -0.00002 -0.00002 0.00000 0.00000 64 2PY -0.00177 -0.00024 -0.00319 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 66 3S -0.00046 0.00021 -0.00532 0.00000 0.00000 67 3PX -0.00034 -0.00016 0.00026 0.00000 0.00000 68 3PY -0.00476 -0.00050 -0.00702 0.00000 -0.00005 69 3PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 70 4XX 0.00001 0.00000 -0.00001 0.00000 0.00000 71 4YY 0.00006 0.00001 0.00018 0.00000 0.00000 72 4ZZ -0.00003 -0.00001 -0.00006 0.00000 0.00000 73 4XY 0.00001 -0.00002 0.00003 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 0.00003 0.00001 0.00007 0.00000 0.00000 77 2S 0.00056 0.00012 0.00113 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 -0.00005 -0.00006 -0.00003 0.00000 82 2S -0.00004 0.00002 -0.00025 -0.00005 0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00027 -0.00006 -0.00028 -0.00001 0.00000 87 2S -0.00170 -0.00020 -0.00164 0.00044 -0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00001 0.00000 -0.00001 0.00001 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 0.00022 0.00040 -0.00015 0.00000 93 2PX -0.00046 -0.00002 -0.00078 -0.00023 0.00000 94 2PY -0.00085 -0.00078 -0.00062 -0.00042 -0.00001 95 2PZ -0.00029 -0.00026 -0.00049 0.00004 0.00000 96 3S -0.01492 0.00057 0.00106 0.00198 -0.00007 97 3PX 0.01169 -0.00206 0.01758 0.00523 -0.00033 98 3PY 0.02161 0.01758 0.00928 0.00968 0.00034 99 3PZ 0.00835 0.00600 0.01109 -0.00246 0.00039 100 4S -0.03654 -0.00048 -0.00089 -0.00670 -0.00038 101 4PX -0.00149 0.00011 0.00536 0.00188 -0.00005 102 4PY -0.00275 0.00536 -0.00067 0.00349 0.00028 103 4PZ 0.00274 0.00327 0.00603 -0.00232 0.00039 104 5XX -0.00007 -0.00159 0.00147 0.00041 0.00003 105 5YY 0.00248 0.00306 -0.00124 0.00161 -0.00008 106 5ZZ -0.00075 0.00025 0.00046 -0.00072 -0.00001 107 5XY 0.00183 -0.00003 0.00064 0.00081 0.00000 108 5XZ 0.00059 -0.00003 0.00085 0.00005 -0.00003 109 5YZ 0.00108 0.00085 0.00048 0.00009 -0.00002 11 12 13 14 15 11 4YY 0.00104 12 4ZZ -0.00005 0.00117 13 4XY 0.00000 0.00000 0.00085 14 4XZ 0.00000 0.00000 0.00000 0.00064 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 16 2 H 1S -0.00088 -0.00105 0.00019 0.00137 0.00005 17 2S -0.00162 -0.00146 0.00004 0.00023 0.00001 18 3PX -0.00003 -0.00007 0.00001 0.00004 0.00000 19 3PY 0.00000 0.00000 -0.00007 0.00000 0.00002 20 3PZ -0.00001 -0.00001 0.00000 -0.00003 0.00000 21 3 H 1S 0.00127 -0.00105 0.00138 0.00036 0.00109 22 2S 0.00134 -0.00145 0.00025 0.00005 0.00019 23 3PX -0.00004 -0.00001 -0.00003 0.00001 0.00001 24 3PY 0.00002 -0.00006 0.00002 0.00003 0.00002 25 3PZ -0.00003 -0.00001 0.00001 0.00000 -0.00003 26 4 H 1S -0.00096 0.00411 0.00000 0.00007 0.00012 27 2S -0.00203 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 -0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00002 -0.00003 -0.00002 0.00000 0.00000 37 3PX -0.00009 -0.00008 -0.00002 0.00000 0.00000 38 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 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 -0.00002 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 0.00002 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00010 -0.00003 -0.00001 0.00000 0.00000 67 3PX -0.00001 0.00001 -0.00001 0.00000 0.00000 68 3PY 0.00030 -0.00007 -0.00003 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S -0.00002 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 -0.00004 0.00003 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 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 93 2PX -0.00002 0.00000 -0.00001 0.00000 -0.00002 94 2PY 0.00000 0.00000 -0.00003 -0.00002 -0.00002 95 2PZ -0.00002 0.00000 -0.00002 0.00000 0.00000 96 3S 0.00039 0.00024 0.00064 0.00035 0.00066 97 3PX 0.00116 -0.00009 0.00025 0.00011 0.00071 98 3PY -0.00001 -0.00017 0.00114 0.00071 0.00073 99 3PZ 0.00111 -0.00037 0.00080 -0.00001 -0.00001 100 4S -0.00006 0.00119 0.00013 0.00007 0.00012 101 4PX 0.00041 -0.00008 -0.00002 0.00000 0.00008 102 4PY 0.00024 -0.00014 0.00003 0.00008 0.00002 103 4PZ 0.00086 -0.00066 0.00016 0.00002 0.00003 104 5XX -0.00008 -0.00002 0.00000 -0.00002 0.00002 105 5YY 0.00009 -0.00005 -0.00002 0.00009 -0.00001 106 5ZZ -0.00001 0.00001 0.00002 0.00000 0.00000 107 5XY -0.00001 -0.00004 0.00008 0.00003 0.00013 108 5XZ 0.00006 0.00000 0.00004 0.00000 0.00002 109 5YZ -0.00003 0.00001 0.00015 0.00002 0.00003 16 17 18 19 20 16 2 H 1S 0.20878 17 2S 0.08372 0.08516 18 3PX 0.00000 0.00000 0.00048 19 3PY 0.00000 0.00000 0.00000 0.00013 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 21 3 H 1S -0.00031 -0.00366 0.00004 0.00005 0.00000 22 2S -0.00366 -0.00774 0.00002 0.00017 0.00000 23 3PX 0.00008 0.00023 0.00000 0.00000 0.00000 24 3PY 0.00001 -0.00004 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 0.00001 0.00000 0.00007 27 2S -0.00449 -0.00988 -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 0.00002 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00001 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 0.00008 0.00122 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00004 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 0.00007 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00014 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 66 3S -0.00005 -0.00004 0.00000 -0.00001 0.00000 67 3PX -0.00009 0.00002 0.00000 0.00001 0.00000 68 3PY -0.00002 -0.00024 0.00000 -0.00001 0.00000 69 3PZ -0.00003 -0.00005 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00002 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 0.00013 0.00000 0.00000 0.00000 82 2S 0.00013 0.00124 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 0.00018 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00006 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 0.00001 0.00000 97 3PX -0.00068 -0.00700 0.00004 0.00005 0.00001 98 3PY -0.00037 -0.00234 0.00002 0.00002 0.00001 99 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 100 4S -0.00360 -0.00801 -0.00011 0.00002 0.00000 101 4PX 0.00022 -0.00119 0.00002 0.00006 0.00001 102 4PY -0.00181 -0.00239 -0.00003 0.00000 0.00001 103 4PZ -0.00033 -0.00029 0.00000 0.00001 -0.00002 104 5XX 0.00013 0.00133 0.00000 0.00000 0.00000 105 5YY -0.00003 -0.00059 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00005 0.00001 0.00000 0.00000 0.00000 108 5XZ -0.00001 -0.00012 0.00000 0.00000 0.00000 109 5YZ -0.00001 -0.00006 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 0.00017 24 3PY 0.00000 0.00000 0.00000 0.00045 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 26 4 H 1S -0.00036 -0.00420 0.00000 0.00001 0.00007 27 2S -0.00449 -0.00988 -0.00001 -0.00006 0.00023 28 3PX 0.00001 0.00002 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00015 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 -0.00014 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00007 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 0.00000 0.00000 37 3PX 0.00003 -0.00019 -0.00001 0.00000 0.00000 38 3PY -0.00014 -0.00004 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 47 2S 0.00013 0.00123 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 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00012 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 0.00056 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 68 3PY 0.00008 0.00125 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 0.00001 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00023 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 -0.00011 -0.00045 0.00000 0.00001 0.00000 98 3PY -0.00094 -0.00888 0.00002 0.00009 0.00002 99 3PZ -0.00001 0.00000 0.00000 0.00001 0.00000 100 4S -0.00361 -0.00803 0.00002 -0.00010 0.00000 101 4PX -0.00082 -0.00096 -0.00001 -0.00001 0.00000 102 4PY -0.00075 -0.00260 0.00003 0.00005 0.00002 103 4PZ -0.00032 -0.00027 0.00001 0.00000 -0.00002 104 5XX -0.00001 -0.00037 0.00000 0.00000 0.00000 105 5YY 0.00017 0.00130 0.00000 0.00001 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY -0.00001 -0.00019 0.00000 0.00000 0.00000 108 5XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 109 5YZ -0.00002 -0.00016 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21042 27 2S 0.08951 0.10207 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 -0.00039 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00016 0.00000 0.00000 0.00000 36 3S -0.00027 -0.00171 -0.00001 0.00000 0.00000 37 3PX -0.00043 -0.00205 -0.00001 0.00000 0.00000 38 3PY 0.00009 0.00021 0.00000 0.00000 0.00000 39 3PZ -0.00001 0.00044 0.00001 0.00000 0.00000 40 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 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 0.00335 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00042 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00016 0.00000 0.00000 0.00000 66 3S -0.00027 -0.00170 0.00000 -0.00001 0.00000 67 3PX 0.00003 0.00011 0.00000 0.00000 0.00000 68 3PY -0.00037 -0.00194 0.00000 -0.00001 0.00000 69 3PZ -0.00001 0.00043 0.00000 0.00001 0.00000 70 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00005 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 -0.00002 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 0.00007 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 -0.00018 -0.00140 0.00000 0.00001 0.00000 98 3PY -0.00034 -0.00260 0.00001 0.00001 0.00001 99 3PZ -0.00092 -0.01242 0.00002 0.00004 0.00001 100 4S 0.00204 0.01147 0.00001 0.00001 -0.00002 101 4PX -0.00121 -0.00194 0.00000 0.00002 -0.00003 102 4PY -0.00225 -0.00360 0.00002 0.00000 -0.00005 103 4PZ -0.00400 -0.01685 0.00005 0.00010 0.00000 104 5XX -0.00001 -0.00025 0.00000 0.00000 0.00000 105 5YY -0.00002 -0.00043 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 0.00002 0.00008 0.00000 0.00000 0.00000 109 5YZ 0.00005 0.00014 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 0.33928 34 2PY 0.00000 0.00000 0.00000 0.43120 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.41092 36 3S -0.03592 0.25414 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.08700 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.12234 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11073 40 4XX -0.00122 -0.00489 0.00000 0.00000 0.00000 41 4YY -0.00115 -0.00482 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 0.03102 0.01406 0.07406 0.01044 47 2S -0.00114 0.01577 0.00757 0.03584 0.00485 48 3PX -0.00004 0.00045 0.00026 0.00112 0.00012 49 3PY -0.00020 0.00234 0.00090 0.00084 0.00056 50 3PZ -0.00003 0.00033 0.00009 0.00049 0.00056 51 7 H 1S -0.00190 0.03101 0.03073 0.05744 0.01040 52 2S -0.00114 0.01576 0.01597 0.02746 0.00483 53 3PX -0.00008 0.00098 -0.00001 0.00165 0.00026 54 3PY -0.00016 0.00181 0.00138 0.00011 0.00043 55 3PZ -0.00003 0.00033 0.00020 0.00038 0.00056 56 8 H 1S -0.00191 0.03128 0.00105 0.00001 0.09738 57 2S -0.00097 0.01435 0.00024 0.00000 0.05100 58 3PX 0.00000 0.00003 0.00093 0.00000 -0.00003 59 3PY 0.00000 0.00000 0.00000 0.00106 0.00000 60 3PZ -0.00026 0.00306 0.00003 0.00000 0.00291 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 63 2PX 0.00000 -0.00002 -0.00008 -0.00005 0.00000 64 2PY 0.00000 0.00000 -0.00005 -0.00002 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00014 -0.00093 -0.00092 0.00000 67 3PX 0.00003 -0.00047 -0.00091 -0.00060 0.00000 68 3PY 0.00000 -0.00002 -0.00155 -0.00040 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 70 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00001 -0.00012 0.00005 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 0.00009 0.00003 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 -0.00032 -0.00009 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 0.00001 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00050 -0.00001 -0.00006 93 2PX 0.00000 -0.00015 -0.00112 -0.00002 -0.00029 94 2PY 0.00000 0.00000 -0.00002 -0.00001 0.00000 95 2PZ 0.00000 -0.00005 -0.00033 0.00000 -0.00004 96 3S 0.00002 -0.00146 0.01279 0.00016 0.00214 97 3PX -0.00083 0.01398 0.05530 0.00091 0.01620 98 3PY -0.00001 0.00017 0.00092 0.00026 0.00020 99 3PZ -0.00024 0.00464 0.01868 0.00023 -0.00002 100 4S 0.00137 -0.01152 0.00694 0.00009 -0.00411 101 4PX 0.00061 -0.00423 0.00681 0.00027 0.00577 102 4PY 0.00001 -0.00005 0.00027 0.00367 0.00007 103 4PZ 0.00006 0.00157 0.00946 0.00012 -0.00259 104 5XX -0.00006 0.00219 0.00245 0.00019 0.00281 105 5YY 0.00000 -0.00024 -0.00082 0.00002 -0.00008 106 5ZZ 0.00000 -0.00006 0.00054 0.00001 -0.00013 107 5XY 0.00000 0.00007 0.00025 0.00157 0.00007 108 5XZ -0.00004 0.00135 0.00474 0.00008 -0.00009 109 5YZ 0.00000 0.00002 0.00008 0.00009 0.00000 36 37 38 39 40 36 3S 0.34363 37 3PX 0.00000 0.07384 38 3PY 0.00000 0.00000 0.10797 39 3PZ 0.00000 0.00000 0.00000 0.09423 40 4XX -0.00294 0.00000 0.00000 0.00000 0.00138 41 4YY -0.00398 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00398 0.00000 0.00000 0.00000 -0.00002 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 0.04232 0.00720 0.05080 0.00756 -0.00110 47 2S 0.02006 0.00696 0.03834 0.00523 -0.00149 48 3PX 0.00030 0.00032 0.00027 0.00003 0.00000 49 3PY 0.00141 0.00015 -0.00002 0.00015 -0.00006 50 3PZ 0.00018 0.00001 0.00012 0.00045 -0.00002 51 7 H 1S 0.04231 0.01760 0.04044 0.00753 -0.00092 52 2S 0.02004 0.01546 0.02987 0.00521 -0.00087 53 3PX 0.00063 0.00009 0.00041 0.00006 0.00000 54 3PY 0.00108 0.00025 -0.00003 0.00012 -0.00008 55 3PZ 0.00018 0.00003 0.00010 0.00045 -0.00003 56 8 H 1S 0.04046 0.00112 0.00001 0.06296 -0.00084 57 2S 0.01483 0.00038 0.00000 0.05123 -0.00196 58 3PX 0.00001 0.00055 0.00000 -0.00001 0.00001 59 3PY 0.00000 0.00000 0.00071 0.00000 0.00000 60 3PZ 0.00182 0.00003 0.00000 0.00017 -0.00004 61 9 C 1S 0.00000 0.00001 0.00002 0.00000 0.00000 62 2S -0.00014 -0.00016 -0.00032 0.00000 0.00000 63 2PX -0.00147 -0.00160 -0.00041 0.00000 0.00000 64 2PY -0.00038 -0.00135 -0.00011 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 66 3S -0.00046 -0.00212 -0.00299 0.00000 -0.00003 67 3PX -0.00451 -0.00247 -0.00063 0.00000 -0.00003 68 3PY -0.00060 -0.00395 -0.00038 0.00000 -0.00003 69 3PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 70 4XX 0.00011 0.00021 0.00006 0.00000 0.00000 71 4YY -0.00003 -0.00008 -0.00003 0.00000 0.00000 72 4ZZ -0.00003 -0.00007 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00003 0.00001 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 -0.00005 0.00005 -0.00015 -0.00003 0.00000 77 2S -0.00004 -0.00014 -0.00009 -0.00005 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 0.00003 0.00007 0.00000 0.00000 0.00000 82 2S 0.00056 0.00106 0.00020 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 -0.00041 0.00008 -0.00001 0.00000 87 2S -0.00170 -0.00186 0.00002 0.00044 -0.00004 88 3PX -0.00001 -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 -0.00003 0.00000 0.00001 0.00000 92 2S 0.00155 0.00062 0.00001 -0.00015 -0.00004 93 2PX -0.00129 -0.00205 -0.00004 -0.00065 -0.00006 94 2PY -0.00002 -0.00004 -0.00008 -0.00001 0.00000 95 2PZ -0.00029 -0.00074 -0.00001 0.00004 -0.00004 96 3S -0.01492 0.00161 0.00002 0.00198 0.00123 97 3PX 0.03289 0.03884 0.00093 0.01473 0.00272 98 3PY 0.00041 0.00093 0.00168 0.00018 0.00010 99 3PZ 0.00834 0.01688 0.00021 -0.00246 0.00231 100 4S -0.03653 -0.00135 -0.00002 -0.00670 0.00037 101 4PX -0.00419 0.00351 0.00028 0.00531 0.00105 102 4PY -0.00005 0.00028 0.00608 0.00007 0.00003 103 4PZ 0.00274 0.00919 0.00011 -0.00232 0.00147 104 5XX 0.00625 0.00310 0.00022 0.00336 0.00017 105 5YY -0.00210 -0.00299 -0.00007 -0.00056 -0.00002 106 5ZZ -0.00075 0.00070 0.00001 -0.00072 0.00000 107 5XY 0.00010 0.00010 0.00194 0.00004 0.00000 108 5XZ 0.00165 0.00185 0.00004 0.00014 0.00018 109 5YZ 0.00002 0.00004 0.00020 0.00000 0.00001 41 42 43 44 45 41 4YY 0.00108 42 4ZZ -0.00011 0.00117 43 4XY 0.00000 0.00000 0.00053 44 4XZ 0.00000 0.00000 0.00000 0.00073 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00060 46 6 H 1S 0.00203 -0.00105 0.00100 0.00010 0.00134 47 2S 0.00205 -0.00145 0.00017 0.00003 0.00021 48 3PX -0.00003 -0.00001 -0.00002 0.00001 0.00003 49 3PY 0.00003 -0.00006 0.00001 0.00001 0.00002 50 3PZ -0.00002 -0.00001 0.00001 -0.00001 -0.00002 51 7 H 1S 0.00095 -0.00105 0.00191 0.00033 0.00110 52 2S 0.00127 -0.00145 0.00034 0.00007 0.00017 53 3PX -0.00004 -0.00002 0.00001 0.00000 0.00005 54 3PY 0.00002 -0.00005 0.00002 0.00002 0.00000 55 3PZ -0.00003 -0.00001 0.00002 -0.00002 -0.00001 56 8 H 1S -0.00119 0.00411 0.00000 0.00019 0.00000 57 2S -0.00215 0.00366 0.00000 0.00003 0.00000 58 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 60 3PZ -0.00005 0.00005 0.00000 0.00001 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00001 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 0.00007 -0.00003 0.00004 0.00000 0.00000 67 3PX 0.00008 -0.00002 0.00007 0.00000 0.00000 68 3PY 0.00007 -0.00005 0.00005 0.00000 0.00000 69 3PZ 0.00000 0.00000 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 0.00001 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 0.00000 0.00003 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 93 2PX 0.00000 0.00000 0.00000 -0.00006 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 -0.00029 0.00024 0.00003 0.00100 0.00001 97 3PX -0.00093 -0.00026 0.00012 0.00211 0.00004 98 3PY 0.00000 0.00000 0.00054 0.00004 0.00006 99 3PZ -0.00005 -0.00037 0.00004 -0.00002 0.00000 100 4S -0.00068 0.00119 0.00001 0.00019 0.00000 101 4PX -0.00026 -0.00021 0.00001 0.00012 0.00000 102 4PY -0.00001 0.00000 0.00007 0.00000 0.00005 103 4PZ -0.00007 -0.00066 0.00001 0.00005 0.00000 104 5XX -0.00002 -0.00011 0.00000 0.00022 0.00001 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 0.00000 -0.00011 0.00001 0.00004 108 5XZ -0.00007 0.00001 0.00002 0.00007 0.00000 109 5YZ 0.00000 0.00000 0.00004 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.20877 47 2S 0.08370 0.08511 48 3PX 0.00000 0.00000 0.00021 49 3PY 0.00000 0.00000 0.00000 0.00041 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 51 7 H 1S -0.00031 -0.00366 0.00001 0.00009 0.00000 52 2S -0.00366 -0.00774 0.00003 0.00016 0.00000 53 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 54 3PY 0.00010 0.00021 0.00000 0.00001 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00036 -0.00420 0.00000 0.00001 0.00007 57 2S -0.00449 -0.00988 -0.00002 -0.00005 0.00023 58 3PX 0.00001 0.00004 0.00000 0.00000 0.00000 59 3PY 0.00004 0.00013 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 0.00007 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 0.00056 0.00000 0.00000 0.00000 67 3PX 0.00002 0.00054 0.00000 0.00000 0.00000 68 3PY 0.00005 0.00071 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 0.00018 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00006 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 -0.00089 -0.00701 0.00011 0.00000 0.00001 98 3PY -0.00016 -0.00232 0.00002 0.00000 0.00000 99 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 100 4S -0.00361 -0.00802 -0.00002 -0.00006 0.00000 101 4PX -0.00252 -0.00409 0.00005 -0.00004 0.00003 102 4PY 0.00094 0.00053 0.00004 0.00000 0.00000 103 4PZ -0.00033 -0.00028 0.00002 -0.00001 -0.00002 104 5XX 0.00002 -0.00030 0.00000 0.00000 0.00000 105 5YY 0.00002 0.00052 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00011 0.00053 0.00000 0.00000 0.00000 108 5XZ -0.00002 -0.00015 0.00000 0.00000 0.00000 109 5YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20877 52 2S 0.08371 0.08514 53 3PX 0.00000 0.00000 0.00028 54 3PY 0.00000 0.00000 0.00000 0.00033 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 -0.00003 -0.00004 0.00023 58 3PX 0.00002 0.00007 0.00000 0.00000 0.00000 59 3PY 0.00003 0.00010 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 -0.00001 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00006 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 -0.00014 -0.00017 -0.00001 0.00000 0.00000 68 3PY 0.00004 -0.00006 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 0.00000 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 0.00124 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 0.00022 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00002 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 -0.00102 -0.00852 0.00013 -0.00001 0.00002 98 3PY -0.00003 -0.00082 0.00001 0.00000 0.00000 99 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 100 4S -0.00360 -0.00801 -0.00005 -0.00003 0.00000 101 4PX -0.00228 -0.00415 0.00007 -0.00003 0.00003 102 4PY 0.00070 0.00058 0.00002 0.00000 0.00000 103 4PZ -0.00033 -0.00028 0.00001 0.00000 -0.00002 104 5XX 0.00008 0.00019 0.00001 0.00000 0.00000 105 5YY 0.00000 0.00018 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00007 0.00038 0.00000 0.00000 0.00000 108 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 109 5YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.21042 57 2S 0.08950 0.10206 58 3PX 0.00000 0.00000 0.00013 59 3PY 0.00000 0.00000 0.00000 0.00011 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 -0.00021 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00020 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 -0.00002 -0.00051 0.00000 0.00000 0.00000 68 3PY -0.00032 -0.00133 0.00000 0.00000 0.00000 69 3PZ -0.00001 0.00044 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00003 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 0.00335 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 0.00010 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 -0.00051 -0.00395 0.00004 0.00000 0.00001 98 3PY -0.00001 -0.00005 0.00000 0.00000 0.00000 99 3PZ -0.00092 -0.01242 0.00006 0.00000 0.00001 100 4S 0.00204 0.01147 0.00001 0.00000 -0.00002 101 4PX -0.00342 -0.00547 0.00002 0.00000 -0.00007 102 4PY -0.00004 -0.00007 0.00000 0.00001 0.00000 103 4PZ -0.00400 -0.01685 0.00015 0.00000 0.00000 104 5XX -0.00003 -0.00067 0.00000 0.00000 0.00000 105 5YY 0.00000 -0.00010 0.00000 0.00000 0.00000 106 5ZZ 0.00005 0.00056 0.00000 0.00000 0.00000 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00007 0.00021 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 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 0.41716 64 2PY 0.00000 0.00000 0.00000 0.35333 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.41095 66 3S -0.03592 0.25413 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.11696 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.11074 70 4XX -0.00116 -0.00483 0.00000 0.00000 0.00000 71 4YY -0.00121 -0.00487 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 0.03115 0.05701 0.01040 77 2S -0.00114 0.01576 0.01452 0.02890 0.00483 78 3PX -0.00009 0.00098 -0.00002 0.00119 0.00022 79 3PY -0.00015 0.00181 0.00146 0.00050 0.00046 80 3PZ -0.00003 0.00033 0.00021 0.00038 0.00056 81 11 H 1S -0.00190 0.03101 0.08711 0.00102 0.01042 82 2S -0.00114 0.01576 0.04270 0.00071 0.00485 83 3PX -0.00024 0.00276 0.00192 0.00012 0.00067 84 3PY 0.00000 0.00003 0.00019 0.00091 0.00001 85 3PZ -0.00003 0.00033 0.00058 0.00001 0.00056 86 12 H 1S -0.00191 0.03128 0.00017 0.00090 0.09739 87 2S -0.00097 0.01435 0.00004 0.00020 0.05100 88 3PX 0.00000 0.00000 0.00104 0.00000 -0.00001 89 3PY 0.00000 0.00002 0.00000 0.00095 -0.00003 90 3PZ -0.00026 0.00306 0.00001 0.00003 0.00291 91 13 S 1S 0.00000 0.00000 0.00000 0.00001 0.00000 92 2S 0.00000 -0.00001 -0.00008 -0.00042 -0.00006 93 2PX 0.00000 -0.00002 -0.00001 -0.00019 -0.00005 94 2PY 0.00000 -0.00012 -0.00019 -0.00078 -0.00025 95 2PZ 0.00000 -0.00005 -0.00005 -0.00028 -0.00004 96 3S 0.00002 -0.00146 0.00209 0.01086 0.00214 97 3PX -0.00014 0.00228 -0.00070 0.01027 0.00264 98 3PY -0.00071 0.01188 0.01027 0.03754 0.01377 99 3PZ -0.00024 0.00464 0.00305 0.01587 -0.00002 100 4S 0.00137 -0.01152 0.00113 0.00589 -0.00411 101 4PX 0.00010 -0.00069 0.00138 0.00304 0.00094 102 4PY 0.00051 -0.00359 0.00304 0.00356 0.00490 103 4PZ 0.00006 0.00157 0.00154 0.00803 -0.00260 104 5XX 0.00000 -0.00024 -0.00003 -0.00040 0.00001 105 5YY -0.00004 0.00145 0.00180 0.00016 0.00202 106 5ZZ 0.00000 -0.00006 0.00009 0.00046 -0.00013 107 5XY -0.00002 0.00080 0.00003 0.00211 0.00077 108 5XZ -0.00001 0.00022 0.00000 0.00088 -0.00002 109 5YZ -0.00004 0.00114 0.00088 0.00323 -0.00008 66 67 68 69 70 66 3S 0.34363 67 3PX 0.00000 0.10278 68 3PY 0.00000 0.00000 0.07905 69 3PZ 0.00000 0.00000 0.00000 0.09423 70 4XX -0.00383 0.00000 0.00000 0.00000 0.00099 71 4YY -0.00310 0.00000 0.00000 0.00000 0.00002 72 4ZZ -0.00398 0.00000 0.00000 0.00000 -0.00010 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.04231 0.02311 0.03493 0.00754 -0.00029 77 2S 0.02006 0.01636 0.02897 0.00521 -0.00002 78 3PX 0.00057 0.00017 0.00022 0.00006 0.00000 79 3PY 0.00114 0.00039 -0.00006 0.00012 -0.00005 80 3PZ 0.00018 0.00006 0.00007 0.00045 -0.00002 81 11 H 1S 0.04231 0.05800 0.00002 0.00755 0.00289 82 2S 0.02006 0.04487 0.00044 0.00522 0.00253 83 3PX 0.00168 0.00006 0.00001 0.00018 0.00003 84 3PY 0.00003 0.00005 0.00061 0.00000 0.00000 85 3PZ 0.00018 0.00013 0.00000 0.00045 -0.00002 86 12 H 1S 0.04046 0.00018 0.00096 0.06297 -0.00114 87 2S 0.01482 0.00006 0.00033 0.05123 -0.00213 88 3PX 0.00000 0.00069 0.00000 0.00000 0.00000 89 3PY 0.00001 0.00000 0.00058 -0.00001 0.00000 90 3PZ 0.00182 0.00000 0.00002 0.00017 -0.00005 91 13 S 1S -0.00004 -0.00001 -0.00003 0.00001 0.00000 92 2S 0.00156 0.00010 0.00052 -0.00015 0.00000 93 2PX -0.00021 0.00004 -0.00046 -0.00011 0.00000 94 2PY -0.00110 -0.00046 -0.00132 -0.00055 0.00000 95 2PZ -0.00029 -0.00012 -0.00063 0.00004 0.00000 96 3S -0.01493 0.00026 0.00137 0.00198 -0.00023 97 3PX 0.00537 -0.00215 0.01043 0.00240 -0.00013 98 3PY 0.02794 0.01043 0.02366 0.01251 -0.00044 99 3PZ 0.00835 0.00275 0.01434 -0.00246 0.00010 100 4S -0.03655 -0.00022 -0.00116 -0.00670 -0.00056 101 4PX -0.00068 0.00280 0.00317 0.00087 -0.00006 102 4PY -0.00356 0.00317 0.00100 0.00451 0.00003 103 4PZ 0.00274 0.00150 0.00780 -0.00232 0.00012 104 5XX -0.00132 -0.00086 -0.00082 -0.00018 0.00001 105 5YY 0.00448 0.00221 0.00054 0.00254 -0.00005 106 5ZZ -0.00075 0.00011 0.00059 -0.00072 -0.00001 107 5XY 0.00109 0.00045 0.00077 0.00048 0.00000 108 5XZ 0.00027 0.00000 0.00050 0.00002 0.00000 109 5YZ 0.00140 0.00050 0.00114 0.00012 -0.00007 71 72 73 74 75 71 4YY 0.00120 72 4ZZ -0.00004 0.00117 73 4XY 0.00000 0.00000 0.00072 74 4XZ 0.00000 0.00000 0.00000 0.00062 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 76 10 H 1S 0.00010 -0.00105 0.00214 0.00067 0.00076 77 2S 0.00037 -0.00145 0.00038 0.00010 0.00014 78 3PX -0.00007 -0.00003 0.00001 0.00000 0.00002 79 3PY 0.00001 -0.00004 0.00003 0.00005 0.00000 80 3PZ -0.00003 -0.00001 0.00002 0.00000 -0.00003 81 11 H 1S -0.00097 -0.00105 0.00002 0.00146 -0.00002 82 2S -0.00180 -0.00145 0.00000 0.00024 0.00000 83 3PX -0.00004 -0.00007 0.00000 0.00004 0.00000 84 3PY 0.00000 0.00000 -0.00007 0.00000 0.00002 85 3PZ -0.00001 -0.00001 0.00000 -0.00003 0.00000 86 12 H 1S -0.00089 0.00411 0.00000 0.00003 0.00016 87 2S -0.00199 0.00366 0.00000 0.00000 0.00003 88 3PX 0.00000 0.00000 0.00000 -0.00007 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 90 3PZ -0.00004 0.00005 0.00000 0.00000 0.00001 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 -0.00001 -0.00001 -0.00003 93 2PX -0.00002 0.00000 0.00000 0.00000 -0.00001 94 2PY -0.00002 0.00000 -0.00003 -0.00001 -0.00004 95 2PZ -0.00003 0.00000 -0.00001 0.00000 0.00000 96 3S 0.00082 0.00024 0.00038 0.00016 0.00085 97 3PX 0.00094 -0.00004 0.00002 -0.00001 0.00042 98 3PY 0.00110 -0.00022 0.00106 0.00042 0.00142 99 3PZ 0.00173 -0.00037 0.00047 0.00000 -0.00002 100 4S 0.00017 0.00119 0.00008 0.00003 0.00016 101 4PX 0.00027 -0.00003 -0.00001 0.00002 0.00005 102 4PY 0.00062 -0.00018 0.00004 0.00005 0.00006 103 4PZ 0.00119 -0.00066 0.00010 0.00001 0.00004 104 5XX -0.00005 -0.00001 0.00000 0.00000 -0.00002 105 5YY 0.00014 -0.00008 -0.00002 0.00008 0.00008 106 5ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 107 5XY -0.00002 -0.00002 0.00001 0.00000 0.00012 108 5XZ 0.00006 0.00000 0.00000 0.00000 0.00001 109 5YZ 0.00005 0.00001 0.00013 0.00001 0.00005 76 77 78 79 80 76 10 H 1S 0.20877 77 2S 0.08370 0.08512 78 3PX 0.00000 0.00000 0.00023 79 3PY 0.00000 0.00000 0.00000 0.00039 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 81 11 H 1S -0.00031 -0.00366 0.00009 0.00000 0.00000 82 2S -0.00366 -0.00773 0.00024 -0.00005 0.00000 83 3PX 0.00006 0.00008 0.00001 0.00000 0.00000 84 3PY 0.00003 0.00011 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00036 -0.00420 0.00000 0.00001 0.00007 87 2S -0.00449 -0.00989 -0.00002 -0.00005 0.00023 88 3PX 0.00001 0.00005 0.00000 0.00000 0.00000 89 3PY 0.00004 0.00012 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00104 -0.00934 0.00000 0.00012 0.00002 99 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 100 4S -0.00360 -0.00801 0.00000 -0.00009 0.00000 101 4PX -0.00007 -0.00008 -0.00001 0.00000 0.00000 102 4PY -0.00151 -0.00349 0.00000 0.00007 0.00003 103 4PZ -0.00033 -0.00028 0.00000 0.00001 -0.00002 104 5XX -0.00001 -0.00017 0.00000 0.00000 0.00000 105 5YY 0.00016 0.00094 0.00000 0.00001 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00000 -0.00003 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 81 82 83 84 85 81 11 H 1S 0.20877 82 2S 0.08370 0.08511 83 3PX 0.00000 0.00000 0.00047 84 3PY 0.00000 0.00000 0.00000 0.00014 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 86 12 H 1S -0.00036 -0.00420 0.00001 0.00000 0.00007 87 2S -0.00449 -0.00988 -0.00007 0.00000 0.00023 88 3PX 0.00005 0.00017 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00001 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 0.00013 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00011 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 -0.00044 -0.00503 0.00001 0.00005 0.00001 98 3PY -0.00060 -0.00430 0.00002 0.00005 0.00001 99 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 100 4S -0.00360 -0.00802 -0.00009 0.00001 0.00000 101 4PX 0.00073 -0.00025 0.00001 0.00006 0.00001 102 4PY -0.00231 -0.00332 -0.00003 0.00002 0.00002 103 4PZ -0.00033 -0.00028 0.00000 0.00001 -0.00002 104 5XX 0.00008 0.00105 0.00000 0.00000 0.00000 105 5YY -0.00003 -0.00062 0.00000 0.00000 0.00000 106 5ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 107 5XY 0.00010 0.00032 0.00000 0.00000 0.00000 108 5XZ -0.00001 -0.00008 0.00000 0.00000 0.00000 109 5YZ -0.00001 -0.00010 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.21043 87 2S 0.08951 0.10207 88 3PX 0.00000 0.00000 0.00012 89 3PY 0.00000 0.00000 0.00000 0.00013 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 0.00002 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00008 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 -0.00008 -0.00065 0.00000 0.00001 0.00000 98 3PY -0.00043 -0.00335 0.00001 0.00003 0.00001 99 3PZ -0.00092 -0.01242 0.00001 0.00005 0.00001 100 4S 0.00204 0.01147 0.00000 0.00001 -0.00002 101 4PX -0.00056 -0.00089 0.00000 0.00001 -0.00001 102 4PY -0.00291 -0.00464 0.00001 0.00001 -0.00006 103 4PZ -0.00401 -0.01686 0.00002 0.00013 0.00000 104 5XX 0.00000 -0.00016 0.00000 0.00000 0.00000 105 5YY -0.00002 -0.00056 0.00000 0.00000 0.00000 106 5ZZ 0.00005 0.00056 0.00000 0.00000 0.00000 107 5XY 0.00000 -0.00005 0.00000 0.00000 0.00000 108 5XZ 0.00001 0.00003 0.00000 0.00000 0.00000 109 5YZ 0.00006 0.00018 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 S 1S 2.15359 92 2S -0.15759 2.35106 93 2PX 0.00000 0.00000 2.05839 94 2PY 0.00000 0.00000 0.00000 2.05839 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.09494 96 3S 0.00030 -0.12575 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.05778 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.05778 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08920 100 4S 0.00237 -0.06948 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.00460 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.00460 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01114 104 5XX 0.00007 -0.00540 0.00000 0.00000 0.00000 105 5YY 0.00007 -0.00540 0.00000 0.00000 0.00000 106 5ZZ 0.00006 -0.00382 0.00000 0.00000 0.00000 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 1.21261 97 3PX 0.00000 0.65308 98 3PY 0.00000 0.00000 0.65306 99 3PZ 0.00000 0.00000 0.00000 0.92394 100 4S 0.37355 0.00000 0.00000 0.00000 0.24134 101 4PX 0.00000 0.07789 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.07787 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.24138 0.00000 104 5XX -0.00099 0.00000 0.00000 0.00000 -0.00371 105 5YY -0.00099 0.00000 0.00000 0.00000 -0.00371 106 5ZZ -0.01923 0.00000 0.00000 0.00000 0.00089 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PX 0.03092 102 4PY 0.00000 0.03092 103 4PZ 0.00000 0.00000 0.16197 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 0.70609 4 2PY 0.65989 5 2PZ 0.72600 6 3S 0.71238 7 3PX 0.34648 8 3PY 0.30281 9 3PZ 0.35859 10 4XX -0.00779 11 4YY -0.00706 12 4ZZ -0.00668 13 4XY 0.00589 14 4XZ 0.00414 15 4YZ 0.00461 16 2 H 1S 0.51496 17 2S 0.25545 18 3PX 0.00773 19 3PY 0.00213 20 3PZ 0.00260 21 3 H 1S 0.51495 22 2S 0.25539 23 3PX 0.00279 24 3PY 0.00706 25 3PZ 0.00261 26 4 H 1S 0.51816 27 2S 0.26814 28 3PX 0.00207 29 3PY 0.00203 30 3PZ 0.00821 31 5 C 1S 1.99203 32 2S 0.69064 33 2PX 0.60725 34 2PY 0.75874 35 2PZ 0.72599 36 3S 0.71238 37 3PX 0.25293 38 3PY 0.39636 39 3PZ 0.35859 40 4XX -0.00580 41 4YY -0.00820 42 4ZZ -0.00668 43 4XY 0.00505 44 4XZ 0.00511 45 4YZ 0.00364 46 6 H 1S 0.51495 47 2S 0.25540 48 3PX 0.00328 49 3PY 0.00658 50 3PZ 0.00261 51 7 H 1S 0.51496 52 2S 0.25543 53 3PX 0.00441 54 3PY 0.00545 55 3PZ 0.00261 56 8 H 1S 0.51816 57 2S 0.26814 58 3PX 0.00198 59 3PY 0.00211 60 3PZ 0.00821 61 9 C 1S 1.99203 62 2S 0.69062 63 2PX 0.73561 64 2PY 0.63042 65 2PZ 0.72604 66 3S 0.71236 67 3PX 0.37452 68 3PY 0.27483 69 3PZ 0.35858 70 4XX -0.00808 71 4YY -0.00640 72 4ZZ -0.00668 73 4XY 0.00554 74 4XZ 0.00387 75 4YZ 0.00488 76 10 H 1S 0.51494 77 2S 0.25542 78 3PX 0.00378 79 3PY 0.00607 80 3PZ 0.00261 81 11 H 1S 0.51495 82 2S 0.25541 83 3PX 0.00758 84 3PY 0.00227 85 3PZ 0.00261 86 12 H 1S 0.51818 87 2S 0.26811 88 3PX 0.00209 89 3PY 0.00200 90 3PZ 0.00821 91 13 S 1S 1.99862 92 2S 1.98932 93 2PX 1.98803 94 2PY 1.98803 95 2PZ 1.99106 96 3S 1.43320 97 3PX 0.90910 98 3PY 0.90909 99 3PZ 1.18083 100 4S 0.35916 101 4PX 0.11344 102 4PY 0.11343 103 4PZ 0.38376 104 5XX 0.01476 105 5YY 0.01476 106 5ZZ -0.01922 107 5XY 0.02887 108 5XZ 0.02340 109 5YZ 0.02341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162847 0.381879 0.381900 0.376162 -0.030106 -0.000566 2 H 0.381879 0.462141 -0.014800 -0.018444 0.002099 0.000001 3 H 0.381900 -0.014800 0.462033 -0.018448 -0.000564 0.001486 4 H 0.376162 -0.018444 -0.018448 0.492257 -0.004110 -0.000283 5 C -0.030106 0.002099 -0.000564 -0.004110 5.162871 0.381893 6 H -0.000566 0.000001 0.001486 -0.000283 0.381893 0.462050 7 H 0.002099 -0.000053 0.000000 0.000005 0.381886 -0.014800 8 H -0.004107 0.000005 -0.000282 0.004034 0.376161 -0.018444 9 C -0.030104 -0.000579 0.002098 -0.004091 -0.030115 0.002098 10 H 0.002098 0.000001 -0.000052 0.000005 -0.000573 0.000001 11 H -0.000576 0.001498 0.000001 -0.000282 0.002098 -0.000052 12 H -0.004098 -0.000283 0.000005 0.004019 -0.004097 0.000005 13 S 0.250589 -0.030587 -0.030584 -0.032217 0.250594 -0.030579 7 8 9 10 11 12 1 C 0.002099 -0.004107 -0.030104 0.002098 -0.000576 -0.004098 2 H -0.000053 0.000005 -0.000579 0.000001 0.001498 -0.000283 3 H 0.000000 -0.000282 0.002098 -0.000052 0.000001 0.000005 4 H 0.000005 0.004034 -0.004091 0.000005 -0.000282 0.004019 5 C 0.381886 0.376161 -0.030115 -0.000573 0.002098 -0.004097 6 H -0.014800 -0.018444 0.002098 0.000001 -0.000052 0.000005 7 H 0.462107 -0.018446 -0.000574 0.001495 0.000001 -0.000283 8 H -0.018446 0.492243 -0.004097 -0.000283 0.000005 0.004023 9 C -0.000574 -0.004097 5.162950 0.381889 0.381889 0.376167 10 H 0.001495 -0.000283 0.381889 0.462060 -0.014791 -0.018452 11 H 0.000001 0.000005 0.381889 -0.014791 0.462053 -0.018451 12 H -0.000283 0.004023 0.376167 -0.018452 -0.018451 0.492271 13 S -0.030588 -0.032213 0.250594 -0.030576 -0.030576 -0.032230 13 1 C 0.250589 2 H -0.030587 3 H -0.030584 4 H -0.032217 5 C 0.250594 6 H -0.030579 7 H -0.030588 8 H -0.032213 9 C 0.250594 10 H -0.030576 11 H -0.030576 12 H -0.032230 13 S 14.971421 Mulliken charges: 1 1 C -0.488017 2 H 0.217123 3 H 0.217207 4 H 0.201393 5 C -0.488037 6 H 0.217190 7 H 0.217149 8 H 0.201400 9 C -0.488128 10 H 0.217178 11 H 0.217184 12 H 0.201405 13 S 0.556953 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147706 5 C 0.147701 9 C 0.147640 13 S 0.556953 Electronic spatial extent (au): = 413.9789 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.9652 Tot= 0.9652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8895 YY= -22.8893 ZZ= -30.6374 XY= -0.0003 XZ= -0.0003 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5825 YY= 2.5828 ZZ= -5.1653 XY= -0.0003 XZ= -0.0003 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8431 YYY= 0.9824 ZZZ= 5.4630 XYY= -2.8461 XXY= -0.9773 XXZ= -0.7831 XZZ= 0.0034 YZZ= -0.0046 YYZ= -0.7876 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2136 YYYY= -194.2014 ZZZZ= -76.3927 XXXY= -0.0155 XXXZ= 2.4315 YYYX= 0.0112 YYYZ= 0.8567 ZZZX= 0.0038 ZZZY= -0.0054 XXYY= -64.7408 XXZZ= -50.5301 YYZZ= -50.5148 XXYZ= -0.8429 YYXZ= -2.4406 ZZXY= -0.0045 N-N= 1.859347217072D+02 E-N=-1.583493582115D+03 KE= 5.151291360550D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167073 120.978256 2 O -10.418278 15.883051 3 O -10.418274 15.882936 4 O -10.418261 15.882873 5 O -8.225599 18.498358 6 O -6.188203 17.505061 7 O -6.188202 17.505056 8 O -6.182091 17.520706 9 O -1.069038 1.909439 10 O -0.920913 1.421177 11 O -0.920904 1.421131 12 O -0.812072 1.817012 13 O -0.668528 1.045086 14 O -0.662138 1.229480 15 O -0.662124 1.229741 16 O -0.622209 1.050792 17 O -0.622194 1.050878 18 O -0.602684 1.076939 19 O -0.580629 1.397873 20 O -0.580598 1.398089 21 O -0.515113 1.860635 22 V -0.176293 1.786139 23 V -0.176242 1.786198 24 V -0.134317 2.058792 25 V -0.099325 1.258878 26 V -0.058103 0.834180 27 V -0.058049 0.834793 28 V -0.057529 0.915304 29 V -0.027795 1.093758 30 V -0.027717 1.094190 31 V -0.005023 1.016137 32 V -0.004846 1.017127 33 V 0.013576 1.038261 34 V 0.160870 2.140439 35 V 0.176150 2.096366 36 V 0.176168 2.096434 37 V 0.233669 1.721754 38 V 0.233701 1.721832 39 V 0.252748 1.741917 40 V 0.372667 2.079637 41 V 0.396429 1.912930 42 V 0.396444 1.912841 43 V 0.455443 1.831687 44 V 0.487898 1.887179 45 V 0.488011 1.886982 46 V 0.563934 2.278657 47 V 0.585969 1.814198 48 V 0.592992 2.123015 49 V 0.593173 2.123241 50 V 0.650381 2.430153 51 V 0.650405 2.429725 52 V 0.655190 2.418135 53 V 0.669366 2.430680 54 V 0.710659 2.498580 55 V 0.710711 2.499720 56 V 0.717279 2.478733 57 V 0.717353 2.480095 58 V 0.718395 2.508256 59 V 0.803844 2.776037 60 V 0.803886 2.776097 61 V 1.092668 2.266822 62 V 1.107941 2.319060 63 V 1.108022 2.319187 64 V 1.216195 2.475679 65 V 1.240914 2.512697 66 V 1.240936 2.512718 67 V 1.317289 2.585715 68 V 1.317294 2.585689 69 V 1.399068 2.682252 70 V 1.749332 3.570997 71 V 1.818859 2.881961 72 V 1.818874 2.881810 73 V 1.825559 3.154182 74 V 1.825732 2.832452 75 V 1.843937 3.127065 76 V 1.843959 3.127079 77 V 1.872993 3.216675 78 V 1.873092 3.216833 79 V 1.897322 3.267699 80 V 1.913091 3.547748 81 V 1.913119 3.548036 82 V 2.149999 3.284832 83 V 2.150006 3.284857 84 V 2.152237 3.250786 85 V 2.153354 3.310017 86 V 2.163865 3.353493 87 V 2.163877 3.353535 88 V 2.384588 3.474106 89 V 2.422131 3.506627 90 V 2.422276 3.506803 91 V 2.595191 3.785744 92 V 2.595267 3.785823 93 V 2.621332 3.804474 94 V 2.632949 3.774059 95 V 2.638832 3.793453 96 V 2.638840 3.793471 97 V 2.937274 5.040729 98 V 2.990084 4.939086 99 V 2.990103 4.939118 100 V 3.186896 5.071817 101 V 3.202406 5.067462 102 V 3.202429 5.067419 103 V 3.218436 5.054087 104 V 3.226098 5.083195 105 V 3.226163 5.083284 106 V 3.702355 12.397190 107 V 4.206378 10.207177 108 V 4.239925 9.992034 109 V 4.239929 9.991989 Total kinetic energy from orbitals= 5.151291360550D+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]+ NBO 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 -10.30670 2 C 1 S Val( 2S) 1.21221 -0.55115 3 C 1 S Ryd( 3S) 0.00152 0.95242 4 C 1 S Ryd( 4S) 0.00002 4.06512 5 C 1 px Val( 2p) 1.22572 -0.33520 6 C 1 px Ryd( 3p) 0.00123 0.45710 7 C 1 py Val( 2p) 1.14674 -0.34321 8 C 1 py Ryd( 3p) 0.00162 0.44771 9 C 1 pz Val( 2p) 1.25249 -0.32722 10 C 1 pz Ryd( 3p) 0.00068 0.42903 11 C 1 dxy Ryd( 3d) 0.00100 1.92586 12 C 1 dxz Ryd( 3d) 0.00071 1.89200 13 C 1 dyz Ryd( 3d) 0.00084 1.86093 14 C 1 dx2y2 Ryd( 3d) 0.00048 2.06248 15 C 1 dz2 Ryd( 3d) 0.00077 2.25665 16 H 2 S Val( 1S) 0.70163 -0.09036 17 H 2 S Ryd( 2S) 0.00058 0.44966 18 H 2 px Ryd( 2p) 0.00036 2.73140 19 H 2 py Ryd( 2p) 0.00006 2.10027 20 H 2 pz Ryd( 2p) 0.00008 2.16696 21 H 3 S Val( 1S) 0.70158 -0.09030 22 H 3 S Ryd( 2S) 0.00058 0.44961 23 H 3 px Ryd( 2p) 0.00008 2.19920 24 H 3 py Ryd( 2p) 0.00034 2.63126 25 H 3 pz Ryd( 2p) 0.00008 2.16834 26 H 4 S Val( 1S) 0.71951 -0.10101 27 H 4 S Ryd( 2S) 0.00141 0.45785 28 H 4 px Ryd( 2p) 0.00005 2.09944 29 H 4 py Ryd( 2p) 0.00006 2.08694 30 H 4 pz Ryd( 2p) 0.00038 2.80422 31 C 5 S Cor( 1S) 1.99943 -10.30670 32 C 5 S Val( 2S) 1.21221 -0.55115 33 C 5 S Ryd( 3S) 0.00152 0.95242 34 C 5 S Ryd( 4S) 0.00002 4.06512 35 C 5 px Val( 2p) 1.05668 -0.35233 36 C 5 px Ryd( 3p) 0.00206 0.43691 37 C 5 py Val( 2p) 1.31580 -0.32608 38 C 5 py Ryd( 3p) 0.00079 0.46789 39 C 5 pz Val( 2p) 1.25249 -0.32722 40 C 5 pz Ryd( 3p) 0.00068 0.42903 41 C 5 dxy Ryd( 3d) 0.00045 2.06861 42 C 5 dxz Ryd( 3d) 0.00098 1.82292 43 C 5 dyz Ryd( 3d) 0.00056 1.92999 44 C 5 dx2y2 Ryd( 3d) 0.00103 1.91974 45 C 5 dz2 Ryd( 3d) 0.00077 2.25666 46 H 6 S Val( 1S) 0.70159 -0.09032 47 H 6 S Ryd( 2S) 0.00058 0.44961 48 H 6 px Ryd( 2p) 0.00014 2.19129 49 H 6 py Ryd( 2p) 0.00027 2.63962 50 H 6 pz Ryd( 2p) 0.00008 2.16778 51 H 7 S Val( 1S) 0.70162 -0.09034 52 H 7 S Ryd( 2S) 0.00058 0.44965 53 H 7 px Ryd( 2p) 0.00021 2.31305 54 H 7 py Ryd( 2p) 0.00021 2.51817 55 H 7 pz Ryd( 2p) 0.00008 2.16749 56 H 8 S Val( 1S) 0.71951 -0.10101 57 H 8 S Ryd( 2S) 0.00141 0.45787 58 H 8 px Ryd( 2p) 0.00007 2.07269 59 H 8 py Ryd( 2p) 0.00003 2.11368 60 H 8 pz Ryd( 2p) 0.00038 2.80423 61 C 9 S Cor( 1S) 1.99943 -10.30668 62 C 9 S Val( 2S) 1.21217 -0.55114 63 C 9 S Ryd( 3S) 0.00152 0.95244 64 C 9 S Ryd( 4S) 0.00002 4.06514 65 C 9 px Val( 2p) 1.27628 -0.33011 66 C 9 px Ryd( 3p) 0.00098 0.46318 67 C 9 py Val( 2p) 1.09632 -0.34833 68 C 9 py Ryd( 3p) 0.00187 0.44166 69 C 9 pz Val( 2p) 1.25252 -0.32722 70 C 9 pz Ryd( 3p) 0.00068 0.42901 71 C 9 dxy Ryd( 3d) 0.00076 1.98773 72 C 9 dxz Ryd( 3d) 0.00063 1.91355 73 C 9 dyz Ryd( 3d) 0.00092 1.83922 74 C 9 dx2y2 Ryd( 3d) 0.00071 2.00079 75 C 9 dz2 Ryd( 3d) 0.00077 2.25678 76 H 10 S Val( 1S) 0.70159 -0.09034 77 H 10 S Ryd( 2S) 0.00058 0.44964 78 H 10 px Ryd( 2p) 0.00013 2.32461 79 H 10 py Ryd( 2p) 0.00029 2.50662 80 H 10 pz Ryd( 2p) 0.00008 2.16746 81 H 11 S Val( 1S) 0.70159 -0.09034 82 H 11 S Ryd( 2S) 0.00058 0.44966 83 H 11 px Ryd( 2p) 0.00034 2.73345 84 H 11 py Ryd( 2p) 0.00008 2.09763 85 H 11 pz Ryd( 2p) 0.00008 2.16766 86 H 12 S Val( 1S) 0.71950 -0.10095 87 H 12 S Ryd( 2S) 0.00141 0.45779 88 H 12 px Ryd( 2p) 0.00004 2.10747 89 H 12 py Ryd( 2p) 0.00007 2.07902 90 H 12 pz Ryd( 2p) 0.00038 2.80435 91 S 13 S Cor( 1S) 2.00000 -88.28731 92 S 13 S Cor( 2S) 1.99923 -8.86848 93 S 13 S Val( 3S) 1.54963 -0.91683 94 S 13 S Ryd( 4S) 0.00229 0.67069 95 S 13 S Ryd( 5S) 0.00001 3.65482 96 S 13 px Cor( 2p) 1.99989 -6.18071 97 S 13 px Val( 3p) 0.96897 -0.39979 98 S 13 px Ryd( 4p) 0.00200 0.19079 99 S 13 py Cor( 2p) 1.99989 -6.18071 100 S 13 py Val( 3p) 0.96894 -0.39978 101 S 13 py Ryd( 4p) 0.00201 0.19078 102 S 13 pz Cor( 2p) 1.99993 -6.17628 103 S 13 pz Val( 3p) 1.55202 -0.45672 104 S 13 pz Ryd( 4p) 0.00717 0.19707 105 S 13 dxy Ryd( 3d) 0.00721 0.76519 106 S 13 dxz Ryd( 3d) 0.00688 0.74516 107 S 13 dyz Ryd( 3d) 0.00688 0.74525 108 S 13 dx2y2 Ryd( 3d) 0.00721 0.76518 109 S 13 dz2 Ryd( 3d) 0.00309 0.69973 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84546 1.99943 4.83717 0.00886 6.84546 H 2 0.29729 0.00000 0.70163 0.00107 0.70271 H 3 0.29735 0.00000 0.70158 0.00107 0.70265 H 4 0.27860 0.00000 0.71951 0.00189 0.72140 C 5 -0.84546 1.99943 4.83717 0.00886 6.84546 H 6 0.29734 0.00000 0.70159 0.00107 0.70266 H 7 0.29730 0.00000 0.70162 0.00107 0.70270 H 8 0.27860 0.00000 0.71951 0.00189 0.72140 C 9 -0.84558 1.99943 4.83729 0.00886 6.84558 H 10 0.29734 0.00000 0.70159 0.00107 0.70266 H 11 0.29734 0.00000 0.70159 0.00107 0.70266 H 12 0.27860 0.00000 0.71950 0.00189 0.72140 S 13 0.91675 9.99896 5.03956 0.04474 15.08325 ======================================================================= * Total * 1.00000 15.99724 25.91931 0.08346 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91931 ( 99.6896% of 26) Natural Minimal Basis 41.91654 ( 99.8013% of 42) Natural Rydberg Basis 0.08346 ( 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 41.83525 0.16475 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83803 ( 99.377% of 26) ================== ============================ Total Lewis 41.83525 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12486 ( 0.297% of 42) Rydberg non-Lewis 0.03989 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16475 ( 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( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.8067 0.0039 -0.0977 0.0141 0.2718 -0.0079 0.0081 -0.0141 0.0050 -0.0128 0.0059 ( 35.18%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0222 -0.0012 -0.0058 2. (1.98722) BD ( 1) C 1 - H 3 ( 64.83%) 0.8052* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.3313 -0.0123 -0.7410 -0.0078 -0.2744 0.0079 -0.0138 -0.0090 0.0121 -0.0060 -0.0058 ( 35.17%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0054 0.0216 0.0058 3. (1.99412) BD ( 1) C 1 - H 4 ( 64.23%) 0.8014* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 0.0569 -0.0120 0.0746 -0.0163 0.8473 0.0075 0.0022 0.0053 0.0071 -0.0007 0.0193 ( 35.77%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0011 0.0015 -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 0.4849 -0.0038 0.6590 -0.0051 -0.3635 -0.0098 0.0253 -0.0142 -0.0194 -0.0079 -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 -0.4810 0.0212 0.0000 -0.6540 0.0288 0.0000 0.4039 0.0260 0.0472 -0.0367 -0.0500 -0.0147 -0.0051 5. (1.98722) BD ( 1) C 5 - H 6 ( 64.83%) 0.8051* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 0.0056 -0.0006 -0.3197 -0.0141 0.7465 -0.0037 0.2734 -0.0079 0.0071 0.0028 -0.0148 0.0133 0.0059 ( 35.17%) 0.5931* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0122 -0.0186 -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 0.5147 -0.0056 0.0006 0.4754 0.0129 0.6586 -0.0067 -0.2728 0.0079 0.0121 -0.0059 -0.0138 -0.0090 -0.0059 ( 35.18%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0160 -0.0155 0.0058 7. (1.99412) BD ( 1) C 5 - H 8 ( 64.23%) 0.8014* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0018 0.0010 -0.0933 0.0201 0.0100 -0.0022 0.8473 0.0075 -0.0005 -0.0088 0.0010 0.0023 0.0193 ( 35.77%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 -0.0018 0.0002 -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 0.8131 -0.0063 -0.0903 0.0007 0.3635 0.0098 0.0058 -0.0239 0.0027 -0.0259 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 -0.8069 0.0355 0.0000 0.0897 -0.0039 0.0000 -0.4039 -0.0260 0.0109 -0.0616 0.0069 -0.0482 0.0051 9. (1.98721) BD ( 1) C 9 - H 10 ( 64.83%) 0.8051* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.4870 -0.0103 0.6501 0.0103 -0.2729 0.0079 0.0151 -0.0114 -0.0098 0.0005 -0.0059 ( 35.17%) 0.5931* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0100 -0.0199 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 0.8079 0.0007 -0.0828 -0.0146 0.2732 -0.0079 -0.0017 -0.0149 -0.0018 -0.0150 0.0059 ( 35.17%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0214 0.0061 -0.0058 11. (1.99412) BD ( 1) C 9 - H 12 ( 64.23%) 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 0.0375 -0.0081 -0.0861 0.0185 0.8473 0.0075 -0.0017 0.0036 -0.0081 -0.0016 0.0193 ( 35.77%) 0.5981* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0008 -0.0017 -0.0226 12. (1.98632) BD ( 1) C 9 - S 13 ( 48.67%) 0.6976* C 9 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.3283 0.0026 0.7493 -0.0058 0.3636 0.0098 0.0195 0.0096 -0.0220 0.0180 0.0096 ( 51.33%) 0.7164* S 13 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 0.3258 -0.0143 0.0000 -0.7436 0.0327 0.0000 -0.4039 -0.0259 0.0364 0.0249 -0.0568 0.0335 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 0.0002 0.0000 0.0000 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 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1) S 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99923) CR ( 2) S 13 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99989) CR ( 3) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99989) CR ( 4) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 5) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97343) LP ( 1) S 13 s( 49.14%)p 1.03( 50.85%)d 0.00( 0.01%) 0.0000 -0.0002 0.7010 0.0057 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7121 -0.0364 0.0000 0.0000 0.0000 0.0000 -0.0101 22. (0.00237) RY*( 1) C 1 s( 47.72%)p 0.90( 42.78%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0329 -0.0101 -0.3791 -0.0137 -0.5153 -0.0019 -0.1351 0.0412 -0.1499 -0.2040 -0.0127 0.1705 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.70%)d 0.24( 19.30%) 0.0000 0.0000 0.0001 0.0000 -0.0089 -0.7236 0.0066 0.5323 0.0000 0.0005 -0.1285 0.0624 -0.0459 -0.4129 0.0002 24. (0.00042) RY*( 3) C 1 s( 5.60%)p14.41( 80.63%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1137 -0.0098 0.1604 -0.0134 0.2187 0.0116 -0.8558 0.1421 0.1080 0.1469 -0.0446 -0.2869 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.07( 25.29%)d81.91( 73.80%) 0.0000 -0.0133 -0.0278 0.0898 0.0116 -0.2795 0.0157 -0.3798 -0.0026 0.1739 0.0035 0.4094 0.5576 -0.0011 -0.5093 26. (0.00005) RY*( 5) C 1 s( 16.49%)p 1.75( 28.84%)d 3.32( 54.67%) 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( 2.72%)p 1.16( 3.16%)d34.61( 94.12%) 29. (0.00000) RY*( 8) C 1 s( 97.74%)p 0.01( 1.12%)d 0.01( 1.13%) 30. (0.00001) RY*( 9) C 1 s( 21.26%)p 0.74( 15.66%)d 2.97( 63.08%) 31. (0.00000) RY*(10) C 1 s( 7.63%)p 0.54( 4.14%)d11.56( 88.23%) 32. (0.00061) RY*( 1) H 2 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0470 0.1375 -0.1417 33. (0.00005) RY*( 2) H 2 s( 3.22%)p30.10( 96.78%) 34. (0.00004) RY*( 3) H 2 s( 0.82%)p99.99( 99.18%) 35. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 36. (0.00060) RY*( 1) H 3 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.1170 0.0857 -0.1418 37. (0.00005) RY*( 2) H 3 s( 1.54%)p63.77( 98.46%) 38. (0.00004) RY*( 3) H 3 s( 2.49%)p39.14( 97.51%) 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 0.0840 0.1137 0.0013 41. (0.00004) RY*( 2) H 4 s( 0.72%)p99.99( 99.28%) 42. (0.00004) RY*( 3) H 4 s( 1.23%)p80.38( 98.77%) 43. (0.00000) RY*( 4) H 4 s( 0.11%)p99.99( 99.89%) 44. (0.00237) RY*( 1) C 5 s( 47.71%)p 0.90( 42.79%)d 0.20( 9.50%) 0.0000 -0.0165 0.6898 0.0329 0.0169 0.6358 -0.0019 -0.0709 -0.0019 -0.1351 -0.0093 0.2516 -0.0280 0.0421 0.1705 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.71%)d 0.24( 19.29%) 0.0000 0.0000 0.0004 0.0000 0.0012 0.0993 0.0110 0.8928 0.0000 0.0005 -0.4219 -0.0083 -0.0769 -0.0948 0.0002 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.42( 80.64%)d 2.46( 13.77%) 0.0000 0.0143 0.2069 0.1137 0.0165 -0.2695 -0.0018 0.0303 0.0116 -0.8558 -0.0329 -0.1811 0.0201 0.1453 -0.2868 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.04( 25.28%)d81.86( 73.81%) 0.0000 -0.0133 -0.0277 0.0898 -0.0194 0.4685 0.0022 -0.0517 -0.0026 0.1739 -0.0006 -0.6876 0.0767 0.0037 -0.5093 48. (0.00005) RY*( 5) C 5 s( 16.50%)p 1.75( 28.85%)d 3.31( 54.65%) 49. (0.00002) RY*( 6) C 5 s( 0.00%)p 1.00( 17.89%)d 4.59( 82.11%) 50. (0.00000) RY*( 7) C 5 s( 97.96%)p 0.01( 0.88%)d 0.01( 1.16%) 51. (0.00000) RY*( 8) C 5 s( 0.01%)p99.99( 1.45%)d99.99( 98.54%) 52. (0.00000) RY*( 9) C 5 s( 23.19%)p 0.64( 14.81%)d 2.67( 62.00%) 53. (0.00001) RY*(10) C 5 s( 8.18%)p 0.85( 6.94%)d10.38( 84.89%) 54. (0.00060) RY*( 1) H 6 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1424 -0.0280 -0.1418 55. (0.00005) RY*( 2) H 6 s( 3.21%)p30.20( 96.79%) 56. (0.00004) RY*( 3) H 6 s( 0.83%)p99.99( 99.17%) 57. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 58. (0.00061) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.1329 0.0586 -0.1417 59. (0.00005) RY*( 2) H 7 s( 3.21%)p30.12( 96.79%) 60. (0.00004) RY*( 3) H 7 s( 0.83%)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 0.9899 -0.1405 0.0156 0.0013 63. (0.00005) RY*( 2) H 8 s( 1.95%)p50.39( 98.05%) 64. (0.00003) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.11%)p99.99( 99.89%) 66. (0.00237) RY*( 1) C 9 s( 47.70%)p 0.90( 42.80%)d 0.20( 9.50%) 0.0000 -0.0165 0.6897 0.0328 -0.0068 -0.2571 0.0156 0.5859 -0.0019 -0.1354 -0.0317 -0.1016 0.2318 -0.0293 0.1705 67. (0.00088) RY*( 2) C 9 s( 0.00%)p 1.00( 80.71%)d 0.24( 19.29%) 0.0000 0.0000 0.0002 0.0000 0.0102 0.8227 0.0045 0.3607 0.0000 -0.0001 -0.2931 -0.0709 -0.0310 0.3179 0.0000 68. (0.00042) RY*( 3) C 9 s( 5.59%)p14.42( 80.63%)d 2.46( 13.78%) 0.0000 0.0143 0.2068 0.1136 -0.0067 0.1089 0.0152 -0.2486 0.0117 -0.8557 -0.1096 0.0732 -0.1669 -0.1012 -0.2870 69. (0.00013) RY*( 4) C 9 s( 0.90%)p28.16( 25.28%)d82.22( 73.82%) 0.0000 -0.0133 -0.0275 0.0897 0.0078 -0.1891 -0.0179 0.4317 -0.0026 0.1741 -0.0029 0.2776 -0.6334 -0.0027 -0.5098 70. (0.00005) RY*( 5) C 9 s( 16.49%)p 1.75( 28.85%)d 3.32( 54.67%) 71. (0.00001) RY*( 6) C 9 s( 4.07%)p 2.86( 11.63%)d20.70( 84.30%) 72. (0.00000) RY*( 7) C 9 s( 0.83%)p 1.28( 1.06%)d99.99( 98.10%) 73. (0.00001) RY*( 8) C 9 s( 24.41%)p 0.73( 17.79%)d 2.37( 57.80%) 74. (0.00001) RY*( 9) C 9 s( 2.31%)p 4.50( 10.38%)d37.88( 87.32%) 75. (0.00000) RY*(10) C 9 s( 97.76%)p 0.01( 1.10%)d 0.01( 1.14%) 76. (0.00060) RY*( 1) H 10 s( 95.89%)p 0.04( 4.11%) -0.0015 0.9792 0.0955 -0.1093 -0.1417 77. (0.00005) RY*( 2) H 10 s( 1.24%)p79.83( 98.76%) 78. (0.00004) RY*( 3) H 10 s( 2.80%)p34.75( 97.20%) 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 0.0157 -0.1443 -0.1417 81. (0.00005) RY*( 2) H 11 s( 3.21%)p30.14( 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 0.9900 0.0567 -0.1295 0.0014 85. (0.00005) RY*( 2) H 12 s( 1.94%)p50.41( 98.06%) 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( 23.80%)p 1.43( 34.10%)d 1.77( 42.10%) 0.0000 0.0000 0.0151 0.4876 0.0032 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0394 -0.5827 0.0000 0.0000 0.0000 -0.0001 0.6488 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 -0.0147 -0.0230 0.0000 -0.0445 -0.0696 0.0000 0.0000 0.0002 -0.9745 -0.0647 -0.1961 -0.0126 0.0000 90. (0.00450) RY*( 3) S 13 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0445 0.0696 0.0000 -0.0147 -0.0231 0.0000 0.0000 0.0002 0.0126 0.1962 -0.0646 -0.9745 0.0000 91. (0.00137) RY*( 4) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0011 -0.0013 0.0000 0.0848 -0.0489 0.0000 0.0000 0.0001 0.1956 -0.0129 -0.9736 0.0643 0.0000 92. (0.00137) RY*( 5) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0847 0.0495 0.0000 0.0011 -0.0008 0.0000 0.0000 0.0001 -0.0644 0.9735 -0.0130 0.1957 0.0000 93. (0.00075) RY*( 6) S 13 s( 70.45%)p 0.38( 26.87%)d 0.04( 2.68%) 0.0000 0.0000 -0.0012 0.8381 0.0453 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 -0.0186 0.5181 0.0002 -0.0002 0.0003 0.0002 -0.1637 94. (0.00012) RY*( 7) S 13 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0444 0.9951 0.0000 0.0000 0.0004 -0.0608 0.0002 -0.0597 -0.0211 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 0.0001 0.0000 0.0000 -0.0445 -0.9951 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0003 0.0208 0.0603 0.0006 -0.0607 -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( 5.81%)p 6.71( 38.99%)d 9.51( 55.20%) 98. (0.00460) BD*( 1) C 1 - H 2 ( 35.18%) 0.5931* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.8067 -0.0039 0.0977 -0.0141 -0.2718 0.0079 -0.0081 0.0141 -0.0050 0.0128 -0.0059 ( 64.82%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0222 0.0012 0.0058 99. (0.00461) 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 -0.3313 0.0123 0.7410 0.0078 0.2744 -0.0079 0.0138 0.0090 -0.0121 0.0060 0.0058 ( 64.83%) -0.8052* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0054 -0.0216 -0.0058 100. (0.01010) BD*( 1) C 1 - H 4 ( 35.77%) 0.5981* C 1 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 -0.0569 0.0120 -0.0746 0.0163 -0.8473 -0.0075 -0.0022 -0.0053 -0.0071 0.0007 -0.0193 ( 64.23%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0011 -0.0015 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 0.4849 -0.0038 0.6590 -0.0051 -0.3635 -0.0098 0.0253 -0.0142 -0.0194 -0.0079 -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 -0.4810 0.0212 0.0000 -0.6540 0.0288 0.0000 0.4039 0.0260 0.0472 -0.0367 -0.0500 -0.0147 -0.0051 102. (0.00460) BD*( 1) C 5 - H 6 ( 35.17%) 0.5931* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 -0.0056 0.0006 0.3197 0.0141 -0.7465 0.0037 -0.2734 0.0079 -0.0071 -0.0028 0.0148 -0.0133 -0.0059 ( 64.83%) -0.8051* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0122 0.0186 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 -0.5147 0.0056 -0.0006 -0.4754 -0.0129 -0.6586 0.0067 0.2728 -0.0079 -0.0121 0.0059 0.0138 0.0090 0.0059 ( 64.82%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0160 0.0155 -0.0058 104. (0.01010) BD*( 1) C 5 - H 8 ( 35.77%) 0.5981* C 5 s( 27.24%)p 2.67( 72.71%)d 0.00( 0.05%) -0.0001 -0.5219 0.0018 -0.0010 0.0933 -0.0201 -0.0100 0.0022 -0.8473 -0.0075 0.0005 0.0088 -0.0010 -0.0023 -0.0193 ( 64.23%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 0.0018 -0.0002 0.0226 105. (0.02231) 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 0.8131 -0.0063 -0.0903 0.0007 0.3635 0.0098 0.0058 -0.0239 0.0027 -0.0259 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 -0.8069 0.0355 0.0000 0.0897 -0.0039 0.0000 -0.4039 -0.0260 0.0109 -0.0616 0.0069 -0.0482 0.0051 106. (0.00461) BD*( 1) C 9 - H 10 ( 35.17%) 0.5931* C 9 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.4870 0.0103 -0.6501 -0.0103 0.2729 -0.0079 -0.0151 0.0114 0.0098 -0.0005 0.0059 ( 64.83%) -0.8051* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0100 0.0199 -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 -0.8079 -0.0007 0.0828 0.0146 -0.2732 0.0079 0.0017 0.0149 0.0018 0.0150 -0.0059 ( 64.83%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0214 -0.0061 0.0058 108. (0.01010) BD*( 1) C 9 - H 12 ( 35.77%) 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 -0.0375 0.0081 0.0861 -0.0185 -0.8473 -0.0075 0.0017 -0.0036 0.0081 0.0016 -0.0193 ( 64.23%) -0.8014* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0008 0.0017 0.0226 109. (0.02230) BD*( 1) C 9 - S 13 ( 51.33%) 0.7164* C 9 s( 19.71%)p 4.07( 80.15%)d 0.01( 0.14%) -0.0003 -0.4437 -0.0140 0.0033 -0.3283 0.0026 0.7493 -0.0058 0.3636 0.0098 0.0195 0.0096 -0.0220 0.0180 0.0096 ( 48.67%) -0.6976* S 13 s( 16.95%)p 4.86( 82.41%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4117 0.0076 -0.0012 0.0000 0.3258 -0.0143 0.0000 -0.7436 0.0327 0.0000 -0.4039 -0.0259 0.0364 0.0249 -0.0568 0.0335 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 53.7 -- -- -- 61.0 233.7 3.4 8. BD ( 1) C 5 - S 13 115.6 173.7 -- -- -- 61.0 353.7 3.4 12. BD ( 1) C 9 - S 13 115.6 293.7 -- -- -- 61.0 113.7 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 /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 0.66 1.43 0.027 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 0.54 0.76 0.018 5. BD ( 1) C 5 - H 6 / 89. RY*( 2) S 13 0.65 1.43 0.027 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 0.54 0.76 0.018 9. BD ( 1) C 9 - H 10 / 90. RY*( 3) S 13 0.56 1.43 0.025 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 0.51 1.43 0.024 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 0.54 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 0.54 0.76 0.018 13. CR ( 1) C 1 / 32. RY*( 1) H 2 0.63 10.82 0.074 13. CR ( 1) C 1 / 36. RY*( 1) H 3 0.63 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 0.087 21. LP ( 1) S 13 /100. BD*( 1) C 1 - H 4 2.31 1.02 0.043 21. LP ( 1) S 13 /104. BD*( 1) C 5 - H 8 2.31 1.02 0.043 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) 2. BD ( 1) C 1 - H 3 1.98722 -0.72255 109(v),90(v) 3. BD ( 1) C 1 - H 4 1.99412 -0.72707 4. BD ( 1) C 1 - S 13 1.98631 -0.82996 106(v),103(v),105(g),109(g) 5. BD ( 1) C 5 - H 6 1.98722 -0.72256 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 -0.72708 8. BD ( 1) C 5 - S 13 1.98631 -0.82997 107(v),98(v),109(g),101(g) 9. BD ( 1) C 9 - H 10 1.98721 -0.72255 101(v),90(v) 10. BD ( 1) C 9 - H 11 1.98721 -0.72255 105(v),89(v) 11. BD ( 1) C 9 - H 12 1.99412 -0.72707 12. BD ( 1) C 9 - S 13 1.98632 -0.83006 99(v),102(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30646 101(g),36(v),32(v),40(v) 14. CR ( 1) C 5 1.99942 -10.30646 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 -88.28730 17. CR ( 2) S 13 1.99923 -8.86849 18. CR ( 3) S 13 1.99989 -6.18071 19. CR ( 4) S 13 1.99989 -6.18071 20. CR ( 5) S 13 1.99993 -6.17625 21. LP ( 1) S 13 1.97343 -0.75309 108(v),100(v),104(v) 22. RY*( 1) C 1 0.00237 0.91166 23. RY*( 2) C 1 0.00088 0.76698 24. RY*( 3) C 1 0.00042 0.69085 25. RY*( 4) C 1 0.00013 1.53306 26. RY*( 5) C 1 0.00005 1.37133 27. RY*( 6) C 1 0.00002 1.56573 28. RY*( 7) C 1 0.00000 2.06876 29. RY*( 8) C 1 0.00000 3.98474 30. RY*( 9) C 1 0.00001 1.54993 31. RY*( 10) C 1 0.00000 1.89086 32. RY*( 1) H 2 0.00061 0.51090 33. RY*( 2) H 2 0.00005 2.07648 34. RY*( 3) H 2 0.00004 2.09435 35. RY*( 4) H 2 0.00001 2.76134 36. RY*( 1) H 3 0.00060 0.51076 37. RY*( 2) H 3 0.00005 2.11054 38. RY*( 3) H 3 0.00004 2.06049 39. RY*( 4) H 3 0.00001 2.76140 40. RY*( 1) H 4 0.00145 0.48444 41. RY*( 2) H 4 0.00004 2.10663 42. RY*( 3) H 4 0.00004 2.10154 43. RY*( 4) H 4 0.00000 2.74937 44. RY*( 1) C 5 0.00237 0.91162 45. RY*( 2) C 5 0.00088 0.76688 46. RY*( 3) C 5 0.00042 0.69074 47. RY*( 4) C 5 0.00013 1.53322 48. RY*( 5) C 5 0.00005 1.37110 49. RY*( 6) C 5 0.00002 1.56585 50. RY*( 7) C 5 0.00000 3.99254 51. RY*( 8) C 5 0.00000 2.13747 52. RY*( 9) C 5 0.00000 1.52565 53. RY*( 10) C 5 0.00001 1.83882 54. RY*( 1) H 6 0.00060 0.51079 55. RY*( 2) H 6 0.00005 2.07674 56. RY*( 3) H 6 0.00004 2.09420 57. RY*( 4) H 6 0.00001 2.76136 58. RY*( 1) H 7 0.00061 0.51088 59. RY*( 2) H 7 0.00005 2.07658 60. RY*( 3) H 7 0.00004 2.09433 61. RY*( 4) H 7 0.00001 2.76137 62. RY*( 1) H 8 0.00145 0.48446 63. RY*( 2) H 8 0.00005 2.09398 64. RY*( 3) H 8 0.00003 2.11419 65. RY*( 4) H 8 0.00000 2.74937 66. RY*( 1) C 9 0.00237 0.91159 67. RY*( 2) C 9 0.00088 0.76696 68. RY*( 3) C 9 0.00042 0.69091 69. RY*( 4) C 9 0.00013 1.53344 70. RY*( 5) C 9 0.00005 1.37114 71. RY*( 6) C 9 0.00001 1.82607 72. RY*( 7) C 9 0.00000 1.93565 73. RY*( 8) C 9 0.00001 1.46156 74. RY*( 9) C 9 0.00001 1.85092 75. RY*( 10) C 9 0.00000 3.98586 76. RY*( 1) H 10 0.00060 0.51080 77. RY*( 2) H 10 0.00005 2.11550 78. RY*( 3) H 10 0.00004 2.05547 79. RY*( 4) H 10 0.00001 2.76137 80. RY*( 1) H 11 0.00060 0.51083 81. RY*( 2) H 11 0.00005 2.07663 82. RY*( 3) H 11 0.00004 2.09438 83. RY*( 4) H 11 0.00001 2.76136 84. RY*( 1) H 12 0.00145 0.48435 85. RY*( 2) H 12 0.00005 2.09394 86. RY*( 3) H 12 0.00003 2.11424 87. RY*( 4) H 12 0.00000 2.74962 88. RY*( 1) S 13 0.00672 0.32859 89. RY*( 2) S 13 0.00450 0.70722 90. RY*( 3) S 13 0.00450 0.70719 91. RY*( 4) S 13 0.00137 0.78725 92. RY*( 5) S 13 0.00137 0.78726 93. RY*( 6) S 13 0.00075 0.66092 94. RY*( 7) S 13 0.00012 0.18387 95. RY*( 8) S 13 0.00012 0.18381 96. RY*( 9) S 13 0.00000 3.66838 97. RY*( 10) S 13 0.00000 0.56714 98. BD*( 1) C 1 - H 2 0.00460 0.26955 99. BD*( 1) C 1 - H 3 0.00461 0.26959 100. BD*( 1) C 1 - H 4 0.01010 0.26303 101. BD*( 1) C 1 - S 13 0.02231 -0.06544 102. BD*( 1) C 5 - H 6 0.00460 0.26957 103. BD*( 1) C 5 - H 7 0.00460 0.26957 104. BD*( 1) C 5 - H 8 0.01010 0.26303 105. BD*( 1) C 5 - S 13 0.02231 -0.06544 106. BD*( 1) C 9 - H 10 0.00461 0.26955 107. BD*( 1) C 9 - H 11 0.00461 0.26955 108. BD*( 1) C 9 - H 12 0.01010 0.26313 109. BD*( 1) C 9 - S 13 0.02230 -0.06535 ------------------------------- Total Lewis 41.83525 ( 99.6077%) Valence non-Lewis 0.12486 ( 0.2973%) Rydberg non-Lewis 0.03989 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-10-1\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\13-Oc t-2013\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[S(CH3 )3]+ NBO\\1,1\C,0,0.30842302,1.2976551,-1.42388011\H,0,-0.039956,0.788 45006,-2.32436218\H,0,-0.039824,2.33214918,-1.43389811\H,0,1.39568111, 1.2497741,-1.3411781\C,0,0.31090802,1.2958721,1.42402411\H,0,-0.036024 ,2.33080018,1.43497311\H,0,-0.037176,0.78660906,2.32458618\H,0,1.39801 311,1.24669109,1.3401521\C,0,0.30545102,-1.16953409,-0.001514\H,0,-0.0 4263,-1.69509813,0.88965407\H,0,-0.044648,-1.69411813,-0.89246807\H,0, 1.3928161,-1.07593808,-0.002693\S,0,-0.47842304,0.47592604,0.000247\\V ersion=ES64L-G09RevD.01\State=1-A\HF=-517.6832615\RMSD=4.027e-09\Dipol e=0.3797248,-0.0006836,-0.0003145\Quadrupole=-3.8402701,1.9203777,1.91 98924,0.0094639,0.0049704,0.0001043\PG=C01 [X(C3H9S1)]\\@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 36.2 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 15:07:18 2013.