Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124517/Gau-32496.inp" -scrdir="/scratch/webmo-13362/124517/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32497. 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: EM64L-G09RevD.01 24-Apr-2013 22-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------- Glyoxal ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.5256 B2 1.20212 B3 1.10686 B4 1.20212 B5 1.10686 A1 121.46382 A2 115.04727 A3 121.46382 A4 115.04727 D1 180. D2 180. D3 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.525604 3 8 0 1.025370 0.000000 2.153061 4 1 0 -1.002773 0.000000 1.994212 5 8 0 -1.025370 0.000000 -0.627457 6 1 0 1.002773 0.000000 -0.468608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525604 0.000000 3 O 2.384755 1.202118 0.000000 4 H 2.232137 1.106863 2.034354 0.000000 5 O 1.202118 2.384755 3.454970 2.621767 0.000000 6 H 1.106863 2.232137 2.621767 3.176113 2.034354 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2H[SGH(C2H2O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327981 0.688691 0.000000 2 6 0 0.327981 -0.688691 0.000000 3 8 0 -0.327981 -1.696064 0.000000 4 1 0 1.434815 -0.680610 0.000000 5 8 0 0.327981 1.696064 0.000000 6 1 0 -1.434815 0.680610 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.9272702 4.7914143 4.4133157 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 47 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of BG symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 47 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of BG symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.9915033942 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 120 RedAO= T EigKep= 2.05D-04 NBF= 43 17 17 43 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 17 43 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (BU) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AG) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33286962. 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. SCF Done: E(RB3LYP) = -227.899579588 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) Virtual (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.17485 -19.17485 -10.29800 -10.29776 -1.10805 Alpha occ. eigenvalues -- -1.09479 -0.72203 -0.61424 -0.51670 -0.50772 Alpha occ. eigenvalues -- -0.47500 -0.46517 -0.41418 -0.34532 -0.28385 Alpha virt. eigenvalues -- -0.12868 -0.00882 0.01177 0.01571 0.03507 Alpha virt. eigenvalues -- 0.04945 0.06549 0.08696 0.09130 0.14137 Alpha virt. eigenvalues -- 0.14630 0.15201 0.18091 0.19775 0.21059 Alpha virt. eigenvalues -- 0.22538 0.24557 0.24746 0.27800 0.29343 Alpha virt. eigenvalues -- 0.30068 0.39085 0.39770 0.45913 0.48986 Alpha virt. eigenvalues -- 0.50683 0.51940 0.56945 0.60051 0.60953 Alpha virt. eigenvalues -- 0.61142 0.66321 0.69918 0.74996 0.78703 Alpha virt. eigenvalues -- 0.88476 0.90919 0.98296 0.99365 1.00791 Alpha virt. eigenvalues -- 1.06243 1.06714 1.08112 1.08684 1.09415 Alpha virt. eigenvalues -- 1.17943 1.27281 1.36327 1.42929 1.46952 Alpha virt. eigenvalues -- 1.47431 1.49311 1.55515 1.59596 1.70847 Alpha virt. eigenvalues -- 1.80320 1.83179 1.89048 1.90067 2.02896 Alpha virt. eigenvalues -- 2.16386 2.17834 2.39015 2.43326 2.47747 Alpha virt. eigenvalues -- 2.52436 2.65601 2.66656 2.68639 2.77317 Alpha virt. eigenvalues -- 2.87798 2.96176 3.18471 3.24153 3.24631 Alpha virt. eigenvalues -- 3.29982 3.30060 3.32180 3.37244 3.48788 Alpha virt. eigenvalues -- 3.55599 3.65211 3.91134 3.91287 4.28458 Alpha virt. eigenvalues -- 4.97423 4.97925 5.09786 5.16047 5.90676 Alpha virt. eigenvalues -- 5.96696 6.71527 6.75613 6.77060 6.80939 Alpha virt. eigenvalues -- 6.92685 6.97723 7.11662 7.15121 7.15976 Alpha virt. eigenvalues -- 7.21592 23.90152 24.01857 49.88643 49.92312 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -19.17485 -19.17485 -10.29800 -10.29776 -1.10805 1 1 C 1S 0.00000 0.00000 0.39806 0.39806 -0.05082 2 2S 0.00000 0.00000 0.32743 0.32755 -0.07725 3 2PX 0.00015 -0.00008 0.00033 0.00006 0.03692 4 2PY 0.00006 -0.00028 -0.00025 0.00036 0.04481 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00065 -0.00037 0.01595 0.01417 0.20082 7 3PX -0.00026 -0.00005 0.00123 0.00159 0.04575 8 3PY 0.00049 0.00066 0.00340 0.00229 0.04315 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00557 -0.00922 0.00111 0.00442 0.03050 11 4PX 0.00583 -0.00279 0.00300 0.00222 -0.01905 12 4PY 0.00458 0.00107 0.00433 0.00083 -0.01549 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00100 0.00915 -0.00076 0.00444 0.00929 15 5PX 0.00001 0.00125 0.00254 0.00130 0.00228 16 5PY 0.00008 -0.00151 0.00222 -0.00126 0.00294 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00018 -0.00014 -0.00084 -0.00072 -0.00860 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00002 -0.00010 -0.00029 -0.00014 -0.00565 22 6D-2 -0.00014 0.00018 0.00059 0.00070 0.00957 23 7D 0 -0.00066 0.00067 -0.00085 -0.00183 -0.00097 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00173 0.00036 0.00196 -0.00068 -0.00643 27 7D-2 -0.00051 0.00067 0.00232 0.00016 0.00711 28 2 C 1S 0.00000 0.00000 0.39806 -0.39806 -0.05082 29 2S 0.00000 0.00000 0.32743 -0.32755 -0.07725 30 2PX -0.00015 -0.00008 -0.00033 0.00006 -0.03692 31 2PY -0.00006 -0.00028 0.00025 0.00036 -0.04481 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00065 0.00037 0.01595 -0.01417 0.20082 34 3PX 0.00026 -0.00005 -0.00123 0.00159 -0.04575 35 3PY -0.00049 0.00066 -0.00340 0.00229 -0.04315 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00557 0.00922 0.00111 -0.00442 0.03050 38 4PX -0.00583 -0.00279 -0.00300 0.00222 0.01905 39 4PY -0.00458 0.00107 -0.00433 0.00083 0.01549 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00100 -0.00915 -0.00076 -0.00444 0.00929 42 5PX -0.00001 0.00125 -0.00254 0.00130 -0.00228 43 5PY -0.00008 -0.00151 -0.00222 -0.00126 -0.00294 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00018 0.00014 -0.00084 0.00072 -0.00860 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00002 0.00010 -0.00029 0.00014 -0.00565 49 6D-2 -0.00014 -0.00018 0.00059 -0.00070 0.00957 50 7D 0 -0.00066 -0.00067 -0.00085 0.00183 -0.00097 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00173 -0.00036 0.00196 0.00068 -0.00643 54 7D-2 -0.00051 -0.00067 0.00232 -0.00016 0.00711 55 3 O 1S 0.38983 0.38983 -0.00007 0.00007 -0.07420 56 2S 0.33215 0.33217 -0.00009 0.00011 -0.11870 57 2PX 0.00045 0.00048 0.00027 -0.00026 0.02901 58 2PY 0.00076 0.00071 0.00046 -0.00041 0.04698 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.01012 0.00975 0.00123 -0.00122 0.34203 61 3PX 0.00021 0.00006 -0.00074 0.00067 0.04321 62 3PY 0.00015 0.00033 -0.00134 0.00104 0.06986 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.01046 -0.00809 -0.01082 0.00901 0.24577 65 4PX -0.00071 -0.00086 -0.00221 0.00333 0.01871 66 4PY -0.00285 -0.00192 -0.00591 0.00466 0.03415 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00054 0.00199 -0.00014 0.00046 -0.00645 69 5PX -0.00067 0.00001 0.00022 -0.00110 0.00166 70 5PY -0.00008 -0.00022 0.00261 -0.00068 -0.00096 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00010 -0.00011 -0.00008 0.00016 -0.00250 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00012 -0.00008 -0.00014 0.00006 -0.00226 76 6D-2 0.00015 0.00016 0.00014 -0.00016 0.00474 77 7D 0 0.00026 0.00022 0.00111 -0.00134 -0.00346 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00041 0.00009 0.00127 -0.00064 -0.00402 81 7D-2 -0.00015 -0.00019 -0.00167 0.00167 0.00826 82 4 H 1S -0.00023 -0.00002 0.00006 -0.00028 0.01365 83 2S -0.00075 -0.00060 -0.00357 0.00241 0.01405 84 3S 0.00235 0.00078 0.00358 -0.00188 -0.01110 85 4PX 0.00045 0.00019 0.00153 -0.00124 -0.00399 86 4PY 0.00039 0.00028 -0.00022 -0.00020 -0.00151 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 O 1S 0.38983 -0.38983 -0.00007 -0.00007 -0.07420 89 2S 0.33215 -0.33217 -0.00009 -0.00011 -0.11870 90 2PX -0.00045 0.00048 -0.00027 -0.00026 -0.02901 91 2PY -0.00076 0.00071 -0.00046 -0.00041 -0.04698 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.01012 -0.00975 0.00123 0.00122 0.34203 94 3PX -0.00021 0.00006 0.00074 0.00067 -0.04321 95 3PY -0.00015 0.00033 0.00134 0.00104 -0.06986 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S -0.01046 0.00809 -0.01082 -0.00901 0.24577 98 4PX 0.00071 -0.00086 0.00221 0.00333 -0.01871 99 4PY 0.00285 -0.00192 0.00591 0.00466 -0.03415 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5S -0.00054 -0.00199 -0.00014 -0.00046 -0.00645 102 5PX 0.00067 0.00001 -0.00022 -0.00110 -0.00166 103 5PY 0.00008 -0.00022 -0.00261 -0.00068 0.00096 104 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D 0 -0.00010 0.00011 -0.00008 -0.00016 -0.00250 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 -0.00012 0.00008 -0.00014 -0.00006 -0.00226 109 6D-2 0.00015 -0.00016 0.00014 0.00016 0.00474 110 7D 0 0.00026 -0.00022 0.00111 0.00134 -0.00346 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.00041 -0.00009 0.00127 0.00064 -0.00402 114 7D-2 -0.00015 0.00019 -0.00167 -0.00167 0.00826 115 6 H 1S -0.00023 0.00002 0.00006 0.00028 0.01365 116 2S -0.00075 0.00060 -0.00357 -0.00241 0.01405 117 3S 0.00235 -0.00078 0.00358 0.00188 -0.01110 118 4PX -0.00045 0.00019 -0.00153 -0.00124 0.00399 119 4PY -0.00039 0.00028 0.00022 -0.00020 0.00151 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (BU)--O (AG)--O (BU)--O (AG)--O (BU)--O Eigenvalues -- -1.09479 -0.72203 -0.61424 -0.51670 -0.50772 1 1 C 1S 0.04093 -0.06778 -0.05295 -0.01033 -0.02312 2 2S 0.06191 -0.10655 -0.08343 -0.01620 -0.03671 3 2PX -0.03716 -0.00717 -0.10497 -0.10890 0.08796 4 2PY -0.06393 -0.09902 0.01063 0.10880 0.06217 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15987 0.29512 0.23737 0.04638 0.11350 7 3PX -0.04235 0.00104 -0.14001 -0.15058 0.12375 8 3PY -0.07839 -0.14153 0.01784 0.16348 0.09121 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.01300 0.19667 0.17662 0.05194 0.04833 11 4PX 0.01010 0.00683 -0.06089 -0.07721 0.04805 12 4PY -0.02522 -0.04292 0.00444 0.07858 0.04612 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.07868 0.00140 -0.03186 0.00619 -0.00757 15 5PX -0.01078 -0.01818 -0.01401 -0.00847 -0.00012 16 5PY 0.01309 -0.01405 0.00986 0.01336 -0.00348 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00696 -0.00408 -0.00268 -0.00103 -0.00293 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00374 0.00093 0.00109 0.00127 -0.00003 22 6D-2 -0.01110 -0.00977 0.00136 0.00245 0.00697 23 7D 0 0.00045 -0.00225 0.00375 0.00126 -0.00140 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00139 -0.00317 -0.00789 -0.00759 0.01132 27 7D-2 -0.01191 -0.01315 0.00526 0.00468 0.00730 28 2 C 1S -0.04093 -0.06778 0.05295 -0.01033 0.02312 29 2S -0.06191 -0.10655 0.08343 -0.01620 0.03671 30 2PX -0.03716 0.00717 -0.10497 0.10890 0.08796 31 2PY -0.06393 0.09902 0.01063 -0.10880 0.06217 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.15987 0.29512 -0.23737 0.04638 -0.11350 34 3PX -0.04235 -0.00104 -0.14001 0.15058 0.12375 35 3PY -0.07839 0.14153 0.01784 -0.16348 0.09121 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.01300 0.19667 -0.17662 0.05194 -0.04833 38 4PX 0.01010 -0.00683 -0.06089 0.07721 0.04805 39 4PY -0.02522 0.04292 0.00444 -0.07858 0.04612 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.07868 0.00140 0.03186 0.00619 0.00757 42 5PX -0.01078 0.01818 -0.01401 0.00847 -0.00012 43 5PY 0.01309 0.01405 0.00986 -0.01336 -0.00348 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00696 -0.00408 0.00268 -0.00103 0.00293 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00374 0.00093 -0.00109 0.00127 0.00003 49 6D-2 0.01110 -0.00977 -0.00136 0.00245 -0.00697 50 7D 0 -0.00045 -0.00225 -0.00375 0.00126 0.00140 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00139 -0.00317 0.00789 -0.00759 -0.01132 54 7D-2 0.01191 -0.01315 -0.00526 0.00468 -0.00730 55 3 O 1S -0.07768 0.04035 -0.02226 0.01498 -0.03762 56 2S -0.12435 0.06541 -0.03616 0.02432 -0.06103 57 2PX 0.03055 -0.00252 -0.06323 0.11842 -0.05847 58 2PY 0.04737 0.02815 -0.00750 -0.00662 -0.16037 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.35922 -0.19731 0.10934 -0.07303 0.18395 61 3PX 0.04570 -0.00472 -0.09013 0.17052 -0.08060 62 3PY 0.06925 0.03906 -0.00899 -0.01373 -0.22534 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.24652 -0.18014 0.12439 -0.11215 0.25516 65 4PX 0.01773 -0.00300 -0.05936 0.11630 -0.04583 66 4PY 0.03192 0.02701 0.00051 -0.02379 -0.14460 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.01987 -0.02037 0.01377 -0.02163 0.05467 69 5PX -0.00159 -0.00274 0.00563 0.00067 -0.00049 70 5PY -0.00059 -0.01592 -0.00062 0.00976 -0.00642 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00253 -0.00038 0.00082 -0.00144 0.00410 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00215 -0.00107 -0.00204 0.00350 0.00423 76 6D-2 0.00499 -0.00068 -0.00237 0.00414 -0.00520 77 7D 0 -0.00349 -0.00199 0.00172 -0.00189 0.00631 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00371 -0.00421 -0.00683 0.01404 0.00796 81 7D-2 0.00816 -0.00059 -0.00580 0.00759 -0.00539 82 4 H 1S 0.00822 0.05866 -0.11416 0.08604 0.03543 83 2S 0.00943 0.07889 -0.16081 0.12616 0.05641 84 3S -0.00515 -0.00377 -0.01371 0.02369 0.00974 85 4PX -0.00192 -0.01313 0.02049 -0.01267 -0.00484 86 4PY -0.00238 0.00406 -0.00024 -0.00637 0.00263 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 O 1S 0.07768 0.04035 0.02226 0.01498 0.03762 89 2S 0.12435 0.06541 0.03616 0.02432 0.06103 90 2PX 0.03055 0.00252 -0.06323 -0.11842 -0.05847 91 2PY 0.04737 -0.02815 -0.00750 0.00662 -0.16037 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.35922 -0.19731 -0.10934 -0.07303 -0.18395 94 3PX 0.04570 0.00472 -0.09013 -0.17052 -0.08060 95 3PY 0.06925 -0.03906 -0.00899 0.01373 -0.22534 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S -0.24652 -0.18014 -0.12439 -0.11215 -0.25516 98 4PX 0.01773 0.00300 -0.05936 -0.11630 -0.04583 99 4PY 0.03192 -0.02701 0.00051 0.02379 -0.14460 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5S 0.01987 -0.02037 -0.01377 -0.02163 -0.05467 102 5PX -0.00159 0.00274 0.00563 -0.00067 -0.00049 103 5PY -0.00059 0.01592 -0.00062 -0.00976 -0.00642 104 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D 0 0.00253 -0.00038 -0.00082 -0.00144 -0.00410 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00215 -0.00107 0.00204 0.00350 -0.00423 109 6D-2 -0.00499 -0.00068 0.00237 0.00414 0.00520 110 7D 0 0.00349 -0.00199 -0.00172 -0.00189 -0.00631 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.00371 -0.00421 0.00683 0.01404 -0.00796 114 7D-2 -0.00816 -0.00059 0.00580 0.00759 0.00539 115 6 H 1S -0.00822 0.05866 0.11416 0.08604 -0.03543 116 2S -0.00943 0.07889 0.16081 0.12616 -0.05641 117 3S 0.00515 -0.00377 0.01371 0.02369 -0.00974 118 4PX -0.00192 0.01313 0.02049 0.01267 -0.00484 119 4PY -0.00238 -0.00406 -0.00024 0.00637 0.00263 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (AG)--O (AU)--O (BG)--O (BU)--O (AG)--O Eigenvalues -- -0.47500 -0.46517 -0.41418 -0.34532 -0.28385 1 1 C 1S -0.00708 0.00000 0.00000 -0.02020 -0.01395 2 2S -0.01129 0.00000 0.00000 -0.03257 -0.02283 3 2PX 0.09916 0.00000 0.00000 -0.01599 0.05752 4 2PY 0.07869 0.00000 0.00000 -0.05194 -0.07380 5 2PZ 0.00000 0.12989 -0.10250 0.00000 0.00000 6 3S 0.04457 0.00000 0.00000 0.09269 0.06820 7 3PX 0.13710 0.00000 0.00000 -0.02340 0.08395 8 3PY 0.10948 0.00000 0.00000 -0.07186 -0.10469 9 3PZ 0.00000 0.19739 -0.15144 0.00000 0.00000 10 4S 0.01046 0.00000 0.00000 0.08516 0.11172 11 4PX 0.06907 0.00000 0.00000 -0.02334 0.07804 12 4PY 0.05074 0.00000 0.00000 -0.00698 -0.05492 13 4PZ 0.00000 0.12499 -0.10263 0.00000 0.00000 14 5S -0.00451 0.00000 0.00000 0.15654 0.00881 15 5PX -0.00036 0.00000 0.00000 0.01965 0.02121 16 5PY -0.01146 0.00000 0.00000 -0.04156 0.01727 17 5PZ 0.00000 0.01141 -0.01511 0.00000 0.00000 18 6D 0 -0.00326 0.00000 0.00000 0.00108 0.00089 19 6D+1 0.00000 0.00810 -0.00682 0.00000 0.00000 20 6D-1 0.00000 0.00577 -0.01415 0.00000 0.00000 21 6D+2 -0.00742 0.00000 0.00000 0.01917 -0.01924 22 6D-2 0.01182 0.00000 0.00000 0.00467 -0.01256 23 7D 0 -0.00137 0.00000 0.00000 0.00675 0.00197 24 7D+1 0.00000 0.01218 -0.00875 0.00000 0.00000 25 7D-1 0.00000 -0.00025 -0.02518 0.00000 0.00000 26 7D+2 -0.00965 0.00000 0.00000 0.03260 -0.06143 27 7D-2 0.01409 0.00000 0.00000 0.01972 -0.01289 28 2 C 1S -0.00708 0.00000 0.00000 0.02020 -0.01395 29 2S -0.01129 0.00000 0.00000 0.03257 -0.02283 30 2PX -0.09916 0.00000 0.00000 -0.01599 -0.05752 31 2PY -0.07869 0.00000 0.00000 -0.05194 0.07380 32 2PZ 0.00000 0.12989 0.10250 0.00000 0.00000 33 3S 0.04457 0.00000 0.00000 -0.09269 0.06820 34 3PX -0.13710 0.00000 0.00000 -0.02340 -0.08395 35 3PY -0.10948 0.00000 0.00000 -0.07186 0.10469 36 3PZ 0.00000 0.19739 0.15144 0.00000 0.00000 37 4S 0.01046 0.00000 0.00000 -0.08516 0.11172 38 4PX -0.06907 0.00000 0.00000 -0.02334 -0.07804 39 4PY -0.05074 0.00000 0.00000 -0.00698 0.05492 40 4PZ 0.00000 0.12499 0.10263 0.00000 0.00000 41 5S -0.00451 0.00000 0.00000 -0.15654 0.00881 42 5PX 0.00036 0.00000 0.00000 0.01965 -0.02121 43 5PY 0.01146 0.00000 0.00000 -0.04156 -0.01727 44 5PZ 0.00000 0.01141 0.01511 0.00000 0.00000 45 6D 0 -0.00326 0.00000 0.00000 -0.00108 0.00089 46 6D+1 0.00000 -0.00810 -0.00682 0.00000 0.00000 47 6D-1 0.00000 -0.00577 -0.01415 0.00000 0.00000 48 6D+2 -0.00742 0.00000 0.00000 -0.01917 -0.01924 49 6D-2 0.01182 0.00000 0.00000 -0.00467 -0.01256 50 7D 0 -0.00137 0.00000 0.00000 -0.00675 0.00197 51 7D+1 0.00000 -0.01218 -0.00875 0.00000 0.00000 52 7D-1 0.00000 0.00025 -0.02518 0.00000 0.00000 53 7D+2 -0.00965 0.00000 0.00000 -0.03260 -0.06143 54 7D-2 0.01409 0.00000 0.00000 -0.01972 -0.01289 55 3 O 1S 0.02580 0.00000 0.00000 -0.00016 -0.00015 56 2S 0.04169 0.00000 0.00000 -0.00039 -0.00024 57 2PX 0.07346 0.00000 0.00000 0.18671 0.14483 58 2PY 0.15617 0.00000 0.00000 -0.08346 -0.11937 59 2PZ 0.00000 0.14848 0.18222 0.00000 0.00000 60 3S -0.12277 0.00000 0.00000 0.00308 0.00138 61 3PX 0.10229 0.00000 0.00000 0.27144 0.20959 62 3PY 0.22131 0.00000 0.00000 -0.12246 -0.17224 63 3PZ 0.00000 0.21990 0.26960 0.00000 0.00000 64 4S -0.20919 0.00000 0.00000 -0.00635 -0.02384 65 4PX 0.05739 0.00000 0.00000 0.23593 0.18328 66 4PY 0.13923 0.00000 0.00000 -0.11515 -0.16658 67 4PZ 0.00000 0.17809 0.22201 0.00000 0.00000 68 5S -0.05788 0.00000 0.00000 0.01040 -0.00994 69 5PX 0.00879 0.00000 0.00000 0.04876 0.06626 70 5PY 0.00511 0.00000 0.00000 -0.01568 -0.03604 71 5PZ 0.00000 0.00048 0.02267 0.00000 0.00000 72 6D 0 -0.00409 0.00000 0.00000 -0.00080 0.00041 73 6D+1 0.00000 0.00283 0.00323 0.00000 0.00000 74 6D-1 0.00000 0.00477 0.00467 0.00000 0.00000 75 6D+2 -0.00386 0.00000 0.00000 0.00326 0.00201 76 6D-2 0.00590 0.00000 0.00000 0.00284 0.00034 77 7D 0 -0.00531 0.00000 0.00000 -0.00049 0.00161 78 7D+1 0.00000 0.01304 0.01275 0.00000 0.00000 79 7D-1 0.00000 0.02035 0.02143 0.00000 0.00000 80 7D+2 -0.00751 0.00000 0.00000 0.01541 0.00516 81 7D-2 0.00633 0.00000 0.00000 0.00809 0.00181 82 4 H 1S -0.06974 0.00000 0.00000 -0.06400 -0.08000 83 2S -0.09793 0.00000 0.00000 -0.09795 -0.11776 84 3S -0.03428 0.00000 0.00000 -0.05237 -0.12807 85 4PX 0.00874 0.00000 0.00000 0.00743 0.00227 86 4PY -0.00327 0.00000 0.00000 0.00046 0.00015 87 4PZ 0.00000 0.00844 0.00615 0.00000 0.00000 88 5 O 1S 0.02580 0.00000 0.00000 0.00016 -0.00015 89 2S 0.04169 0.00000 0.00000 0.00039 -0.00024 90 2PX -0.07346 0.00000 0.00000 0.18671 -0.14483 91 2PY -0.15617 0.00000 0.00000 -0.08346 0.11937 92 2PZ 0.00000 0.14848 -0.18222 0.00000 0.00000 93 3S -0.12277 0.00000 0.00000 -0.00308 0.00138 94 3PX -0.10229 0.00000 0.00000 0.27144 -0.20959 95 3PY -0.22131 0.00000 0.00000 -0.12246 0.17224 96 3PZ 0.00000 0.21990 -0.26960 0.00000 0.00000 97 4S -0.20919 0.00000 0.00000 0.00635 -0.02384 98 4PX -0.05739 0.00000 0.00000 0.23593 -0.18328 99 4PY -0.13923 0.00000 0.00000 -0.11515 0.16658 100 4PZ 0.00000 0.17809 -0.22201 0.00000 0.00000 101 5S -0.05788 0.00000 0.00000 -0.01040 -0.00994 102 5PX -0.00879 0.00000 0.00000 0.04876 -0.06626 103 5PY -0.00511 0.00000 0.00000 -0.01568 0.03604 104 5PZ 0.00000 0.00048 -0.02267 0.00000 0.00000 105 6D 0 -0.00409 0.00000 0.00000 0.00080 0.00041 106 6D+1 0.00000 -0.00283 0.00323 0.00000 0.00000 107 6D-1 0.00000 -0.00477 0.00467 0.00000 0.00000 108 6D+2 -0.00386 0.00000 0.00000 -0.00326 0.00201 109 6D-2 0.00590 0.00000 0.00000 -0.00284 0.00034 110 7D 0 -0.00531 0.00000 0.00000 0.00049 0.00161 111 7D+1 0.00000 -0.01304 0.01275 0.00000 0.00000 112 7D-1 0.00000 -0.02035 0.02143 0.00000 0.00000 113 7D+2 -0.00751 0.00000 0.00000 -0.01541 0.00516 114 7D-2 0.00633 0.00000 0.00000 -0.00809 0.00181 115 6 H 1S -0.06974 0.00000 0.00000 0.06400 -0.08000 116 2S -0.09793 0.00000 0.00000 0.09795 -0.11776 117 3S -0.03428 0.00000 0.00000 0.05237 -0.12807 118 4PX -0.00874 0.00000 0.00000 0.00743 -0.00227 119 4PY 0.00327 0.00000 0.00000 0.00046 -0.00015 120 4PZ 0.00000 0.00844 -0.00615 0.00000 0.00000 16 17 18 19 20 (AU)--V (BG)--V (AG)--V (BU)--V (BU)--V Eigenvalues -- -0.12868 -0.00882 0.01177 0.01571 0.03507 1 1 C 1S 0.00000 0.00000 0.01429 -0.02452 -0.00657 2 2S 0.00000 0.00000 0.02418 -0.04051 -0.01075 3 2PX 0.00000 0.00000 0.04851 -0.05798 -0.00417 4 2PY 0.00000 0.00000 0.00471 -0.01640 0.01157 5 2PZ 0.13845 0.18051 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.10266 0.12551 0.00733 7 3PX 0.00000 0.00000 0.08310 -0.09694 0.00409 8 3PY 0.00000 0.00000 0.00862 -0.02220 0.03297 9 3PZ 0.21722 0.26743 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.22869 0.51043 0.57958 11 4PX 0.00000 0.00000 0.25285 -0.07164 0.12306 12 4PY 0.00000 0.00000 0.22890 -0.11038 0.30628 13 4PZ 0.28202 0.52837 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 1.41862 4.87217 -1.17701 15 5PX 0.00000 0.00000 -0.25633 1.36024 0.12942 16 5PY 0.00000 0.00000 0.34530 -1.62444 1.37818 17 5PZ 0.07689 0.66555 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00441 0.00276 0.00359 19 6D+1 -0.00284 -0.01009 0.00000 0.00000 0.00000 20 6D-1 -0.01615 0.00081 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00286 -0.00370 0.00359 22 6D-2 0.00000 0.00000 -0.00069 0.00364 -0.00779 23 7D 0 0.00000 0.00000 0.01027 -0.00748 -0.01570 24 7D+1 -0.01028 -0.04828 0.00000 0.00000 0.00000 25 7D-1 -0.04399 -0.00849 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.00845 -0.01810 0.00147 27 7D-2 0.00000 0.00000 0.02196 0.00680 0.00410 28 2 C 1S 0.00000 0.00000 0.01429 0.02452 0.00657 29 2S 0.00000 0.00000 0.02418 0.04051 0.01075 30 2PX 0.00000 0.00000 -0.04851 -0.05798 -0.00417 31 2PY 0.00000 0.00000 -0.00471 -0.01640 0.01157 32 2PZ 0.13845 -0.18051 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 -0.10266 -0.12551 -0.00733 34 3PX 0.00000 0.00000 -0.08310 -0.09694 0.00409 35 3PY 0.00000 0.00000 -0.00862 -0.02220 0.03297 36 3PZ 0.21722 -0.26743 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 0.22869 -0.51043 -0.57958 38 4PX 0.00000 0.00000 -0.25285 -0.07164 0.12306 39 4PY 0.00000 0.00000 -0.22890 -0.11038 0.30628 40 4PZ 0.28202 -0.52837 0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 1.41862 -4.87217 1.17701 42 5PX 0.00000 0.00000 0.25633 1.36024 0.12942 43 5PY 0.00000 0.00000 -0.34530 -1.62444 1.37818 44 5PZ 0.07689 -0.66555 0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.00441 -0.00276 -0.00359 46 6D+1 0.00284 -0.01009 0.00000 0.00000 0.00000 47 6D-1 0.01615 0.00081 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 -0.00286 0.00370 -0.00359 49 6D-2 0.00000 0.00000 -0.00069 -0.00364 0.00779 50 7D 0 0.00000 0.00000 0.01027 0.00748 0.01570 51 7D+1 0.01028 -0.04828 0.00000 0.00000 0.00000 52 7D-1 0.04399 -0.00849 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 -0.00845 0.01810 -0.00147 54 7D-2 0.00000 0.00000 0.02196 -0.00680 -0.00410 55 3 O 1S 0.00000 0.00000 0.01130 -0.00012 -0.02178 56 2S 0.00000 0.00000 0.01891 -0.00030 -0.03642 57 2PX 0.00000 0.00000 0.01953 -0.00546 0.00149 58 2PY 0.00000 0.00000 0.00692 0.00807 0.00126 59 2PZ -0.16431 0.11035 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 -0.06614 0.00228 0.12476 61 3PX 0.00000 0.00000 0.02363 -0.01661 0.00313 62 3PY 0.00000 0.00000 0.01018 0.01488 0.00363 63 3PZ -0.24075 0.16414 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 -0.18358 0.00446 0.30608 65 4PX 0.00000 0.00000 0.01271 0.04669 0.07035 66 4PY 0.00000 0.00000 -0.06465 0.00877 0.10833 67 4PZ -0.25438 0.18094 0.00000 0.00000 0.00000 68 5S 0.00000 0.00000 -1.03776 0.21224 1.33362 69 5PX 0.00000 0.00000 -0.20488 -0.23513 0.11805 70 5PY 0.00000 0.00000 -0.18244 0.15783 0.18157 71 5PZ -0.13668 0.34839 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00012 -0.00014 0.00085 73 6D+1 0.00027 -0.00249 0.00000 0.00000 0.00000 74 6D-1 0.00097 -0.00253 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 -0.00081 -0.00134 -0.00006 76 6D-2 0.00000 0.00000 0.00015 -0.00085 -0.00019 77 7D 0 0.00000 0.00000 0.00473 -0.00223 -0.00663 78 7D+1 -0.00093 -0.01051 0.00000 0.00000 0.00000 79 7D-1 0.00086 -0.00656 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00169 -0.00300 -0.00674 81 7D-2 0.00000 0.00000 -0.00670 -0.00243 0.00938 82 4 H 1S 0.00000 0.00000 -0.03086 0.01230 0.00177 83 2S 0.00000 0.00000 0.01493 0.10809 0.04697 84 3S 0.00000 0.00000 -0.21796 0.06508 -0.08472 85 4PX 0.00000 0.00000 0.01330 0.01563 -0.00011 86 4PY 0.00000 0.00000 -0.00221 -0.00528 0.01251 87 4PZ 0.01334 -0.02319 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 0.01130 0.00012 0.02178 89 2S 0.00000 0.00000 0.01891 0.00030 0.03642 90 2PX 0.00000 0.00000 -0.01953 -0.00546 0.00149 91 2PY 0.00000 0.00000 -0.00692 0.00807 0.00126 92 2PZ -0.16431 -0.11035 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 -0.06614 -0.00228 -0.12476 94 3PX 0.00000 0.00000 -0.02363 -0.01661 0.00313 95 3PY 0.00000 0.00000 -0.01018 0.01488 0.00363 96 3PZ -0.24075 -0.16414 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 -0.18358 -0.00446 -0.30608 98 4PX 0.00000 0.00000 -0.01271 0.04669 0.07035 99 4PY 0.00000 0.00000 0.06465 0.00877 0.10833 100 4PZ -0.25438 -0.18094 0.00000 0.00000 0.00000 101 5S 0.00000 0.00000 -1.03776 -0.21224 -1.33362 102 5PX 0.00000 0.00000 0.20488 -0.23513 0.11805 103 5PY 0.00000 0.00000 0.18244 0.15783 0.18157 104 5PZ -0.13668 -0.34839 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00012 0.00014 -0.00085 106 6D+1 -0.00027 -0.00249 0.00000 0.00000 0.00000 107 6D-1 -0.00097 -0.00253 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 -0.00081 0.00134 0.00006 109 6D-2 0.00000 0.00000 0.00015 0.00085 0.00019 110 7D 0 0.00000 0.00000 0.00473 0.00223 0.00663 111 7D+1 0.00093 -0.01051 0.00000 0.00000 0.00000 112 7D-1 -0.00086 -0.00656 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00169 0.00300 0.00674 114 7D-2 0.00000 0.00000 -0.00670 0.00243 -0.00938 115 6 H 1S 0.00000 0.00000 -0.03086 -0.01230 -0.00177 116 2S 0.00000 0.00000 0.01493 -0.10809 -0.04697 117 3S 0.00000 0.00000 -0.21796 -0.06508 0.08472 118 4PX 0.00000 0.00000 -0.01330 0.01563 -0.00011 119 4PY 0.00000 0.00000 0.00221 -0.00528 0.01251 120 4PZ 0.01334 0.02319 0.00000 0.00000 0.00000 21 22 23 24 25 (AU)--V (AG)--V (AG)--V (BG)--V (BU)--V Eigenvalues -- 0.04945 0.06549 0.08696 0.09130 0.14137 1 1 C 1S 0.00000 -0.00756 -0.01013 0.00000 0.01627 2 2S 0.00000 -0.01306 -0.01721 0.00000 0.02676 3 2PX 0.00000 -0.05345 -0.00406 0.00000 0.04948 4 2PY 0.00000 0.03460 -0.00438 0.00000 0.01838 5 2PZ -0.07257 0.00000 0.00000 -0.09544 0.00000 6 3S 0.00000 0.03961 0.06201 0.00000 -0.06683 7 3PX 0.00000 -0.07904 -0.00673 0.00000 0.07308 8 3PY 0.00000 0.07467 0.01268 0.00000 0.03148 9 3PZ -0.09967 0.00000 0.00000 -0.13704 0.00000 10 4S 0.00000 0.42192 0.22899 0.00000 -0.41572 11 4PX 0.00000 0.08155 0.04389 0.00000 0.36448 12 4PY 0.00000 0.30137 -0.00431 0.00000 0.40289 13 4PZ -0.21849 0.00000 0.00000 -0.33816 0.00000 14 5S 0.00000 0.77963 0.13697 0.00000 32.06015 15 5PX 0.00000 2.37432 0.68744 0.00000 4.59990 16 5PY 0.00000 0.60440 2.38716 0.00000 -8.49359 17 5PZ 0.69585 0.00000 0.00000 2.10000 0.00000 18 6D 0 0.00000 0.00740 -0.00439 0.00000 -0.00021 19 6D+1 -0.00243 0.00000 0.00000 0.00020 0.00000 20 6D-1 0.00156 0.00000 0.00000 -0.00343 0.00000 21 6D+2 0.00000 0.00097 0.00095 0.00000 0.00354 22 6D-2 0.00000 -0.00034 -0.00005 0.00000 -0.00577 23 7D 0 0.00000 0.01170 -0.01976 0.00000 0.03451 24 7D+1 -0.01975 0.00000 0.00000 -0.01315 0.00000 25 7D-1 -0.00163 0.00000 0.00000 0.00720 0.00000 26 7D+2 0.00000 -0.00409 0.04555 0.00000 -0.02051 27 7D-2 0.00000 0.02571 -0.02358 0.00000 0.01363 28 2 C 1S 0.00000 -0.00756 -0.01013 0.00000 -0.01627 29 2S 0.00000 -0.01306 -0.01721 0.00000 -0.02676 30 2PX 0.00000 0.05345 0.00406 0.00000 0.04948 31 2PY 0.00000 -0.03460 0.00438 0.00000 0.01838 32 2PZ -0.07257 0.00000 0.00000 0.09544 0.00000 33 3S 0.00000 0.03961 0.06201 0.00000 0.06683 34 3PX 0.00000 0.07904 0.00673 0.00000 0.07308 35 3PY 0.00000 -0.07467 -0.01268 0.00000 0.03148 36 3PZ -0.09967 0.00000 0.00000 0.13704 0.00000 37 4S 0.00000 0.42192 0.22899 0.00000 0.41572 38 4PX 0.00000 -0.08155 -0.04389 0.00000 0.36448 39 4PY 0.00000 -0.30137 0.00431 0.00000 0.40289 40 4PZ -0.21849 0.00000 0.00000 0.33816 0.00000 41 5S 0.00000 0.77963 0.13697 0.00000 -32.06015 42 5PX 0.00000 -2.37432 -0.68744 0.00000 4.59990 43 5PY 0.00000 -0.60440 -2.38716 0.00000 -8.49359 44 5PZ 0.69585 0.00000 0.00000 -2.10000 0.00000 45 6D 0 0.00000 0.00740 -0.00439 0.00000 0.00021 46 6D+1 0.00243 0.00000 0.00000 0.00020 0.00000 47 6D-1 -0.00156 0.00000 0.00000 -0.00343 0.00000 48 6D+2 0.00000 0.00097 0.00095 0.00000 -0.00354 49 6D-2 0.00000 -0.00034 -0.00005 0.00000 0.00577 50 7D 0 0.00000 0.01170 -0.01976 0.00000 -0.03451 51 7D+1 0.01975 0.00000 0.00000 -0.01315 0.00000 52 7D-1 0.00163 0.00000 0.00000 0.00720 0.00000 53 7D+2 0.00000 -0.00409 0.04555 0.00000 0.02051 54 7D-2 0.00000 0.02571 -0.02358 0.00000 -0.01363 55 3 O 1S 0.00000 0.01099 0.00509 0.00000 -0.00589 56 2S 0.00000 0.01839 0.00845 0.00000 -0.01011 57 2PX 0.00000 -0.01607 -0.03702 0.00000 -0.02111 58 2PY 0.00000 0.00662 0.03016 0.00000 0.00890 59 2PZ -0.01024 0.00000 0.00000 -0.01121 0.00000 60 3S 0.00000 -0.06175 -0.02646 0.00000 0.04142 61 3PX 0.00000 -0.01654 -0.05599 0.00000 -0.03451 62 3PY 0.00000 0.01115 0.05575 0.00000 0.01600 63 3PZ -0.02378 0.00000 0.00000 -0.00544 0.00000 64 4S 0.00000 -0.20377 -0.02955 0.00000 0.04921 65 4PX 0.00000 -0.12224 -0.04696 0.00000 0.01042 66 4PY 0.00000 -0.09124 -0.03396 0.00000 0.02847 67 4PZ 0.03496 0.00000 0.00000 -0.08227 0.00000 68 5S 0.00000 -1.37361 -0.40039 0.00000 1.99792 69 5PX 0.00000 0.11541 -0.15037 0.00000 0.03637 70 5PY 0.00000 -0.08847 0.44335 0.00000 0.62572 71 5PZ -0.12780 0.00000 0.00000 0.17342 0.00000 72 6D 0 0.00000 0.00009 -0.00118 0.00000 -0.00037 73 6D+1 -0.00131 0.00000 0.00000 0.00125 0.00000 74 6D-1 -0.00219 0.00000 0.00000 0.00285 0.00000 75 6D+2 0.00000 0.00073 -0.00159 0.00000 0.00082 76 6D-2 0.00000 0.00159 0.00028 0.00000 -0.00074 77 7D 0 0.00000 0.01002 0.00028 0.00000 -0.00438 78 7D+1 -0.00361 0.00000 0.00000 0.00285 0.00000 79 7D-1 -0.00426 0.00000 0.00000 0.01090 0.00000 80 7D+2 0.00000 0.00701 0.00260 0.00000 0.00060 81 7D-2 0.00000 -0.00271 -0.00213 0.00000 -0.00053 82 4 H 1S 0.00000 -0.01245 0.01105 0.00000 -0.01378 83 2S 0.00000 -0.07445 -0.05139 0.00000 -0.19013 84 3S 0.00000 0.03615 0.40515 0.00000 -0.13178 85 4PX 0.00000 -0.01467 0.00007 0.00000 -0.00076 86 4PY 0.00000 0.00140 -0.00726 0.00000 -0.00357 87 4PZ 0.00298 0.00000 0.00000 -0.00046 0.00000 88 5 O 1S 0.00000 0.01099 0.00509 0.00000 0.00589 89 2S 0.00000 0.01839 0.00845 0.00000 0.01011 90 2PX 0.00000 0.01607 0.03702 0.00000 -0.02111 91 2PY 0.00000 -0.00662 -0.03016 0.00000 0.00890 92 2PZ -0.01024 0.00000 0.00000 0.01121 0.00000 93 3S 0.00000 -0.06175 -0.02646 0.00000 -0.04142 94 3PX 0.00000 0.01654 0.05599 0.00000 -0.03451 95 3PY 0.00000 -0.01115 -0.05575 0.00000 0.01600 96 3PZ -0.02378 0.00000 0.00000 0.00544 0.00000 97 4S 0.00000 -0.20377 -0.02955 0.00000 -0.04921 98 4PX 0.00000 0.12224 0.04696 0.00000 0.01042 99 4PY 0.00000 0.09124 0.03396 0.00000 0.02847 100 4PZ 0.03496 0.00000 0.00000 0.08227 0.00000 101 5S 0.00000 -1.37361 -0.40039 0.00000 -1.99792 102 5PX 0.00000 -0.11541 0.15037 0.00000 0.03637 103 5PY 0.00000 0.08847 -0.44335 0.00000 0.62572 104 5PZ -0.12780 0.00000 0.00000 -0.17342 0.00000 105 6D 0 0.00000 0.00009 -0.00118 0.00000 0.00037 106 6D+1 0.00131 0.00000 0.00000 0.00125 0.00000 107 6D-1 0.00219 0.00000 0.00000 0.00285 0.00000 108 6D+2 0.00000 0.00073 -0.00159 0.00000 -0.00082 109 6D-2 0.00000 0.00159 0.00028 0.00000 0.00074 110 7D 0 0.00000 0.01002 0.00028 0.00000 0.00438 111 7D+1 0.00361 0.00000 0.00000 0.00285 0.00000 112 7D-1 0.00426 0.00000 0.00000 0.01090 0.00000 113 7D+2 0.00000 0.00701 0.00260 0.00000 -0.00060 114 7D-2 0.00000 -0.00271 -0.00213 0.00000 0.00053 115 6 H 1S 0.00000 -0.01245 0.01105 0.00000 0.01378 116 2S 0.00000 -0.07445 -0.05139 0.00000 0.19013 117 3S 0.00000 0.03615 0.40515 0.00000 0.13178 118 4PX 0.00000 0.01467 -0.00007 0.00000 -0.00076 119 4PY 0.00000 -0.00140 0.00726 0.00000 -0.00357 120 4PZ 0.00298 0.00000 0.00000 0.00046 0.00000 26 27 28 29 30 (AG)--V (BU)--V (BU)--V (BG)--V (AG)--V Eigenvalues -- 0.14630 0.15201 0.18091 0.19775 0.21059 1 1 C 1S 0.00433 -0.03933 -0.00503 0.00000 0.03308 2 2S 0.00785 -0.06362 -0.00588 0.00000 0.05320 3 2PX 0.06189 -0.02456 0.04521 0.00000 0.09433 4 2PY -0.00664 -0.07298 -0.02815 0.00000 -0.03065 5 2PZ 0.00000 0.00000 0.00000 -0.04424 0.00000 6 3S -0.03963 0.15177 -0.08099 0.00000 -0.11249 7 3PX 0.03926 -0.00124 0.07450 0.00000 0.11375 8 3PY -0.07451 -0.12959 -0.07323 0.00000 -0.02832 9 3PZ 0.00000 0.00000 0.00000 -0.13089 0.00000 10 4S 0.26240 1.47736 2.18595 0.00000 -2.09947 11 4PX 0.61792 -0.19420 0.85609 0.00000 0.55764 12 4PY 0.21935 -0.53692 -0.29794 0.00000 -0.37718 13 4PZ 0.00000 0.00000 0.00000 0.15624 0.00000 14 5S -0.28229 14.53069 -0.10288 0.00000 -0.86950 15 5PX 0.98695 1.02772 0.36468 0.00000 2.38798 16 5PY 0.25878 -3.48318 0.30589 0.00000 0.45891 17 5PZ 0.00000 0.00000 0.00000 1.29214 0.00000 18 6D 0 -0.01009 0.01267 -0.00388 0.00000 -0.00130 19 6D+1 0.00000 0.00000 0.00000 0.00061 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00305 0.00000 21 6D+2 -0.00413 -0.00627 0.00091 0.00000 0.00485 22 6D-2 0.00114 0.01125 0.01731 0.00000 0.00578 23 7D 0 -0.04314 0.04019 -0.08989 0.00000 0.00771 24 7D+1 0.00000 0.00000 0.00000 -0.00490 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.04210 0.00000 26 7D+2 0.07574 -0.04709 -0.08948 0.00000 -0.01738 27 7D-2 0.00920 -0.00880 0.04732 0.00000 -0.03361 28 2 C 1S 0.00433 0.03933 0.00503 0.00000 0.03308 29 2S 0.00785 0.06362 0.00588 0.00000 0.05320 30 2PX -0.06189 -0.02456 0.04521 0.00000 -0.09433 31 2PY 0.00664 -0.07298 -0.02815 0.00000 0.03065 32 2PZ 0.00000 0.00000 0.00000 0.04424 0.00000 33 3S -0.03963 -0.15177 0.08099 0.00000 -0.11249 34 3PX -0.03926 -0.00124 0.07450 0.00000 -0.11375 35 3PY 0.07451 -0.12959 -0.07323 0.00000 0.02832 36 3PZ 0.00000 0.00000 0.00000 0.13089 0.00000 37 4S 0.26240 -1.47736 -2.18595 0.00000 -2.09947 38 4PX -0.61792 -0.19420 0.85609 0.00000 -0.55764 39 4PY -0.21935 -0.53692 -0.29794 0.00000 0.37718 40 4PZ 0.00000 0.00000 0.00000 -0.15624 0.00000 41 5S -0.28229 -14.53069 0.10288 0.00000 -0.86950 42 5PX -0.98695 1.02772 0.36468 0.00000 -2.38798 43 5PY -0.25878 -3.48318 0.30589 0.00000 -0.45891 44 5PZ 0.00000 0.00000 0.00000 -1.29214 0.00000 45 6D 0 -0.01009 -0.01267 0.00388 0.00000 -0.00130 46 6D+1 0.00000 0.00000 0.00000 0.00061 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00305 0.00000 48 6D+2 -0.00413 0.00627 -0.00091 0.00000 0.00485 49 6D-2 0.00114 -0.01125 -0.01731 0.00000 0.00578 50 7D 0 -0.04314 -0.04019 0.08989 0.00000 0.00771 51 7D+1 0.00000 0.00000 0.00000 -0.00490 0.00000 52 7D-1 0.00000 0.00000 0.00000 -0.04210 0.00000 53 7D+2 0.07574 0.04709 0.08948 0.00000 -0.01738 54 7D-2 0.00920 0.00880 -0.04732 0.00000 -0.03361 55 3 O 1S 0.00305 -0.00441 0.01037 0.00000 -0.00257 56 2S 0.00476 -0.00776 0.01735 0.00000 -0.00423 57 2PX 0.07578 0.00907 -0.02412 0.00000 0.01395 58 2PY 0.00830 0.00365 -0.04891 0.00000 0.00686 59 2PZ 0.00000 0.00000 0.00000 -0.10836 0.00000 60 3S -0.01439 0.03419 -0.06064 0.00000 0.00980 61 3PX 0.09855 0.01459 -0.03382 0.00000 0.03517 62 3PY 0.01403 0.00663 -0.06770 0.00000 0.01689 63 3PZ 0.00000 0.00000 0.00000 -0.12444 0.00000 64 4S -0.08561 -0.05396 0.04508 0.00000 0.16719 65 4PX 0.27027 0.02305 0.04708 0.00000 0.00911 66 4PY -0.01235 -0.02037 0.05919 0.00000 0.06778 67 4PZ 0.00000 0.00000 0.00000 -0.40837 0.00000 68 5S -1.08253 0.47788 2.26908 0.00000 0.55513 69 5PX -0.78935 0.03035 0.32411 0.00000 1.15302 70 5PY -0.71991 0.17108 1.51542 0.00000 0.44701 71 5PZ 0.00000 0.00000 0.00000 1.32813 0.00000 72 6D 0 -0.00161 -0.00116 0.00291 0.00000 0.00101 73 6D+1 0.00000 0.00000 0.00000 -0.00021 0.00000 74 6D-1 0.00000 0.00000 0.00000 -0.00051 0.00000 75 6D+2 -0.00235 0.00047 0.00453 0.00000 -0.00201 76 6D-2 0.00046 -0.00034 -0.00327 0.00000 -0.00383 77 7D 0 -0.01505 -0.00847 -0.00394 0.00000 0.00410 78 7D+1 0.00000 0.00000 0.00000 -0.01238 0.00000 79 7D-1 0.00000 0.00000 0.00000 -0.00636 0.00000 80 7D+2 0.00714 0.01029 0.01177 0.00000 -0.01334 81 7D-2 0.02007 -0.00095 -0.00215 0.00000 -0.01320 82 4 H 1S 0.03348 0.09194 -0.00797 0.00000 0.04040 83 2S -0.02652 0.10011 -0.00794 0.00000 0.12037 84 3S 1.75893 2.31396 -0.81665 0.00000 2.03661 85 4PX 0.02514 0.01818 -0.00914 0.00000 0.01354 86 4PY 0.01602 -0.01890 -0.02511 0.00000 0.00565 87 4PZ 0.00000 0.00000 0.00000 0.00034 0.00000 88 5 O 1S 0.00305 0.00441 -0.01037 0.00000 -0.00257 89 2S 0.00476 0.00776 -0.01735 0.00000 -0.00423 90 2PX -0.07578 0.00907 -0.02412 0.00000 -0.01395 91 2PY -0.00830 0.00365 -0.04891 0.00000 -0.00686 92 2PZ 0.00000 0.00000 0.00000 0.10836 0.00000 93 3S -0.01439 -0.03419 0.06064 0.00000 0.00980 94 3PX -0.09855 0.01459 -0.03382 0.00000 -0.03517 95 3PY -0.01403 0.00663 -0.06770 0.00000 -0.01689 96 3PZ 0.00000 0.00000 0.00000 0.12444 0.00000 97 4S -0.08561 0.05396 -0.04508 0.00000 0.16719 98 4PX -0.27027 0.02305 0.04708 0.00000 -0.00911 99 4PY 0.01235 -0.02037 0.05919 0.00000 -0.06778 100 4PZ 0.00000 0.00000 0.00000 0.40837 0.00000 101 5S -1.08253 -0.47788 -2.26908 0.00000 0.55513 102 5PX 0.78935 0.03035 0.32411 0.00000 -1.15302 103 5PY 0.71991 0.17108 1.51542 0.00000 -0.44701 104 5PZ 0.00000 0.00000 0.00000 -1.32813 0.00000 105 6D 0 -0.00161 0.00116 -0.00291 0.00000 0.00101 106 6D+1 0.00000 0.00000 0.00000 -0.00021 0.00000 107 6D-1 0.00000 0.00000 0.00000 -0.00051 0.00000 108 6D+2 -0.00235 -0.00047 -0.00453 0.00000 -0.00201 109 6D-2 0.00046 0.00034 0.00327 0.00000 -0.00383 110 7D 0 -0.01505 0.00847 0.00394 0.00000 0.00410 111 7D+1 0.00000 0.00000 0.00000 -0.01238 0.00000 112 7D-1 0.00000 0.00000 0.00000 -0.00636 0.00000 113 7D+2 0.00714 -0.01029 -0.01177 0.00000 -0.01334 114 7D-2 0.02007 0.00095 0.00215 0.00000 -0.01320 115 6 H 1S 0.03348 -0.09194 0.00797 0.00000 0.04040 116 2S -0.02652 -0.10011 0.00794 0.00000 0.12037 117 3S 1.75893 -2.31396 0.81665 0.00000 2.03661 118 4PX -0.02514 0.01818 -0.00914 0.00000 -0.01354 119 4PY -0.01602 -0.01890 -0.02511 0.00000 -0.00565 120 4PZ 0.00000 0.00000 0.00000 -0.00034 0.00000 31 32 33 34 35 (BU)--V (AU)--V (BU)--V (AG)--V (AG)--V Eigenvalues -- 0.22538 0.24557 0.24746 0.27800 0.29343 1 1 C 1S -0.00634 0.00000 0.02625 -0.00165 0.01545 2 2S -0.01146 0.00000 0.04401 -0.00155 0.02445 3 2PX 0.07283 0.00000 -0.03478 -0.00726 -0.02589 4 2PY -0.06439 0.00000 -0.01997 0.04293 -0.00637 5 2PZ 0.00000 -0.01393 0.00000 0.00000 0.00000 6 3S 0.01843 0.00000 -0.15808 -0.00677 -0.03110 7 3PX 0.13850 0.00000 -0.04160 -0.03998 -0.02594 8 3PY -0.11994 0.00000 -0.02972 0.03149 -0.03622 9 3PZ 0.00000 0.01305 0.00000 0.00000 0.00000 10 4S 0.66017 0.00000 0.47589 -1.51147 -1.66237 11 4PX 0.93406 0.00000 0.14675 -1.01623 -0.64944 12 4PY -1.59777 0.00000 -0.66071 -0.88762 -0.57512 13 4PZ 0.00000 -0.15373 0.00000 0.00000 0.00000 14 5S 2.39378 0.00000 7.08390 -2.26657 -0.31825 15 5PX 1.26396 0.00000 1.40713 -2.12845 0.09098 16 5PY -1.13498 0.00000 -0.45280 -1.65880 2.91840 17 5PZ 0.00000 -0.83020 0.00000 0.00000 0.00000 18 6D 0 0.00899 0.00000 -0.00693 0.00877 0.00034 19 6D+1 0.00000 -0.00306 0.00000 0.00000 0.00000 20 6D-1 0.00000 -0.00415 0.00000 0.00000 0.00000 21 6D+2 0.01374 0.00000 -0.01211 0.00182 -0.00496 22 6D-2 0.00548 0.00000 0.01984 -0.00374 0.00631 23 7D 0 -0.01271 0.00000 -0.07972 0.11427 0.02813 24 7D+1 0.00000 0.00919 0.00000 0.00000 0.00000 25 7D-1 0.00000 -0.00011 0.00000 0.00000 0.00000 26 7D+2 -0.09769 0.00000 -0.07702 0.02055 0.09539 27 7D-2 -0.14201 0.00000 0.02274 -0.11685 -0.03610 28 2 C 1S 0.00634 0.00000 -0.02625 -0.00165 0.01545 29 2S 0.01146 0.00000 -0.04401 -0.00155 0.02445 30 2PX 0.07283 0.00000 -0.03478 0.00726 0.02589 31 2PY -0.06439 0.00000 -0.01997 -0.04293 0.00637 32 2PZ 0.00000 -0.01393 0.00000 0.00000 0.00000 33 3S -0.01843 0.00000 0.15808 -0.00677 -0.03110 34 3PX 0.13850 0.00000 -0.04160 0.03998 0.02594 35 3PY -0.11994 0.00000 -0.02972 -0.03149 0.03622 36 3PZ 0.00000 0.01305 0.00000 0.00000 0.00000 37 4S -0.66017 0.00000 -0.47589 -1.51147 -1.66237 38 4PX 0.93406 0.00000 0.14675 1.01623 0.64944 39 4PY -1.59777 0.00000 -0.66071 0.88762 0.57512 40 4PZ 0.00000 -0.15373 0.00000 0.00000 0.00000 41 5S -2.39378 0.00000 -7.08390 -2.26657 -0.31825 42 5PX 1.26396 0.00000 1.40713 2.12845 -0.09098 43 5PY -1.13498 0.00000 -0.45280 1.65880 -2.91840 44 5PZ 0.00000 -0.83020 0.00000 0.00000 0.00000 45 6D 0 -0.00899 0.00000 0.00693 0.00877 0.00034 46 6D+1 0.00000 0.00306 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00415 0.00000 0.00000 0.00000 48 6D+2 -0.01374 0.00000 0.01211 0.00182 -0.00496 49 6D-2 -0.00548 0.00000 -0.01984 -0.00374 0.00631 50 7D 0 0.01271 0.00000 0.07972 0.11427 0.02813 51 7D+1 0.00000 -0.00919 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00011 0.00000 0.00000 0.00000 53 7D+2 0.09769 0.00000 0.07702 0.02055 0.09539 54 7D-2 0.14201 0.00000 -0.02274 -0.11685 -0.03610 55 3 O 1S -0.00604 0.00000 0.03360 0.03158 -0.00387 56 2S -0.00988 0.00000 0.05485 0.05209 -0.00621 57 2PX 0.03782 0.00000 -0.00804 -0.00931 0.07141 58 2PY 0.00870 0.00000 -0.04066 0.01870 -0.03551 59 2PZ 0.00000 -0.08300 0.00000 0.00000 0.00000 60 3S 0.02854 0.00000 -0.15797 -0.17094 0.01136 61 3PX 0.03884 0.00000 -0.02398 -0.02852 0.08323 62 3PY 0.01544 0.00000 -0.09626 -0.00335 -0.02075 63 3PZ 0.00000 -0.08087 0.00000 0.00000 0.00000 64 4S 0.01821 0.00000 -0.76987 -0.19857 0.39552 65 4PX 0.14410 0.00000 0.06016 0.21214 0.44127 66 4PY -0.06438 0.00000 0.11540 0.49768 -0.08492 67 4PZ 0.00000 -0.38983 0.00000 0.00000 0.00000 68 5S -1.22306 0.00000 2.66443 5.22673 1.81274 69 5PX -1.79224 0.00000 -0.39856 0.35817 -0.59971 70 5PY 0.00455 0.00000 -0.47382 0.32392 2.57266 71 5PZ 0.00000 1.62887 0.00000 0.00000 0.00000 72 6D 0 -0.00134 0.00000 -0.00022 0.00131 0.00178 73 6D+1 0.00000 -0.00129 0.00000 0.00000 0.00000 74 6D-1 0.00000 -0.00210 0.00000 0.00000 0.00000 75 6D+2 0.00332 0.00000 -0.00062 0.00269 0.00221 76 6D-2 0.00343 0.00000 -0.00091 -0.00295 -0.00313 77 7D 0 -0.00974 0.00000 -0.02042 -0.01232 0.00525 78 7D+1 0.00000 -0.01000 0.00000 0.00000 0.00000 79 7D-1 0.00000 -0.02049 0.00000 0.00000 0.00000 80 7D+2 0.03106 0.00000 -0.01113 -0.01042 0.02682 81 7D-2 0.01615 0.00000 0.01141 0.02271 0.00879 82 4 H 1S -0.00794 0.00000 0.00427 -0.04174 -0.00727 83 2S -0.13661 0.00000 0.05881 -0.28595 -0.10942 84 3S -0.68728 0.00000 -0.06339 -0.71916 -0.23744 85 4PX 0.01071 0.00000 -0.00717 -0.00222 0.00656 86 4PY -0.01107 0.00000 -0.01757 -0.00670 0.02327 87 4PZ 0.00000 0.00346 0.00000 0.00000 0.00000 88 5 O 1S 0.00604 0.00000 -0.03360 0.03158 -0.00387 89 2S 0.00988 0.00000 -0.05485 0.05209 -0.00621 90 2PX 0.03782 0.00000 -0.00804 0.00931 -0.07141 91 2PY 0.00870 0.00000 -0.04066 -0.01870 0.03551 92 2PZ 0.00000 -0.08300 0.00000 0.00000 0.00000 93 3S -0.02854 0.00000 0.15797 -0.17094 0.01136 94 3PX 0.03884 0.00000 -0.02398 0.02852 -0.08323 95 3PY 0.01544 0.00000 -0.09626 0.00335 0.02075 96 3PZ 0.00000 -0.08087 0.00000 0.00000 0.00000 97 4S -0.01821 0.00000 0.76987 -0.19857 0.39552 98 4PX 0.14410 0.00000 0.06016 -0.21214 -0.44127 99 4PY -0.06438 0.00000 0.11540 -0.49768 0.08492 100 4PZ 0.00000 -0.38983 0.00000 0.00000 0.00000 101 5S 1.22306 0.00000 -2.66443 5.22673 1.81274 102 5PX -1.79224 0.00000 -0.39856 -0.35817 0.59971 103 5PY 0.00455 0.00000 -0.47382 -0.32392 -2.57266 104 5PZ 0.00000 1.62887 0.00000 0.00000 0.00000 105 6D 0 0.00134 0.00000 0.00022 0.00131 0.00178 106 6D+1 0.00000 0.00129 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00210 0.00000 0.00000 0.00000 108 6D+2 -0.00332 0.00000 0.00062 0.00269 0.00221 109 6D-2 -0.00343 0.00000 0.00091 -0.00295 -0.00313 110 7D 0 0.00974 0.00000 0.02042 -0.01232 0.00525 111 7D+1 0.00000 0.01000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.02049 0.00000 0.00000 0.00000 113 7D+2 -0.03106 0.00000 0.01113 -0.01042 0.02682 114 7D-2 -0.01615 0.00000 -0.01141 0.02271 0.00879 115 6 H 1S 0.00794 0.00000 -0.00427 -0.04174 -0.00727 116 2S 0.13661 0.00000 -0.05881 -0.28595 -0.10942 117 3S 0.68728 0.00000 0.06339 -0.71916 -0.23744 118 4PX 0.01071 0.00000 -0.00717 0.00222 -0.00656 119 4PY -0.01107 0.00000 -0.01757 0.00670 -0.02327 120 4PZ 0.00000 0.00346 0.00000 0.00000 0.00000 36 37 38 39 40 (BU)--V (BU)--V (AG)--V (BU)--V (AU)--V Eigenvalues -- 0.30068 0.39085 0.39770 0.45913 0.48986 1 1 C 1S 0.04464 -0.02477 0.01810 0.01517 0.00000 2 2S 0.07598 -0.04321 0.03621 0.02750 0.00000 3 2PX -0.12479 0.02325 -0.04188 0.01158 0.00000 4 2PY 0.14958 0.06664 -0.04354 -0.00295 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.16204 6 3S -0.21946 0.08981 -0.12023 -0.06268 0.00000 7 3PX -0.19131 0.12782 -0.15479 0.14807 0.00000 8 3PY 0.19267 0.20249 -0.11360 -0.10921 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.59340 10 4S -1.38211 3.05241 -3.03253 0.15078 0.00000 11 4PX -0.76040 0.76065 -1.80713 0.69069 0.00000 12 4PY 0.94434 2.40812 -2.53350 -1.78044 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 1.10886 14 5S 12.36304 14.28871 -0.40436 7.36649 0.00000 15 5PX 1.47291 2.03342 -1.90387 0.36441 0.00000 16 5PY -3.52473 -2.42105 -1.59357 -1.75465 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 -0.30074 18 6D 0 -0.01703 0.00599 -0.00882 -0.01450 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00635 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00122 21 6D+2 -0.01334 0.01672 0.01185 0.02092 0.00000 22 6D-2 -0.00358 -0.02649 0.01988 0.00553 0.00000 23 7D 0 -0.01758 -0.07354 -0.02773 -0.02370 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.09633 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.15194 26 7D+2 -0.10211 0.01560 0.06242 -0.15427 0.00000 27 7D-2 -0.07625 0.06838 -0.08671 -0.22792 0.00000 28 2 C 1S -0.04464 0.02477 0.01810 -0.01517 0.00000 29 2S -0.07598 0.04321 0.03621 -0.02750 0.00000 30 2PX -0.12479 0.02325 0.04188 0.01158 0.00000 31 2PY 0.14958 0.06664 0.04354 -0.00295 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.16204 33 3S 0.21946 -0.08981 -0.12023 0.06268 0.00000 34 3PX -0.19131 0.12782 0.15479 0.14807 0.00000 35 3PY 0.19267 0.20249 0.11360 -0.10921 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -0.59340 37 4S 1.38211 -3.05241 -3.03253 -0.15078 0.00000 38 4PX -0.76040 0.76065 1.80713 0.69069 0.00000 39 4PY 0.94434 2.40812 2.53350 -1.78044 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 1.10886 41 5S -12.36304 -14.28871 -0.40436 -7.36649 0.00000 42 5PX 1.47291 2.03342 1.90387 0.36441 0.00000 43 5PY -3.52473 -2.42105 1.59357 -1.75465 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 -0.30074 45 6D 0 0.01703 -0.00599 -0.00882 0.01450 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00635 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00122 48 6D+2 0.01334 -0.01672 0.01185 -0.02092 0.00000 49 6D-2 0.00358 0.02649 0.01988 -0.00553 0.00000 50 7D 0 0.01758 0.07354 -0.02773 0.02370 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.09633 52 7D-1 0.00000 0.00000 0.00000 0.00000 -0.15194 53 7D+2 0.10211 -0.01560 0.06242 0.15427 0.00000 54 7D-2 0.07625 -0.06838 -0.08671 0.22792 0.00000 55 3 O 1S 0.00599 -0.00333 -0.01169 0.00412 0.00000 56 2S 0.01033 -0.00564 -0.01657 0.00634 0.00000 57 2PX 0.06503 0.07539 0.06428 -0.06692 0.00000 58 2PY -0.10555 0.10955 0.07175 0.01207 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.01287 60 3S -0.03650 -0.00018 -0.03464 -0.00205 0.00000 61 3PX 0.06892 0.08840 0.09289 -0.08906 0.00000 62 3PY -0.13930 0.16117 0.08263 0.00542 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.03307 64 4S -0.14619 0.67719 1.71209 -0.55041 0.00000 65 4PX 0.31358 0.65920 0.57628 -0.29299 0.00000 66 4PY -0.45091 0.80880 0.93264 -0.19530 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 -0.15065 68 5S 0.19052 6.60825 3.93282 -0.93462 0.00000 69 5PX -0.44689 0.42034 0.83579 -0.43130 0.00000 70 5PY 0.70122 1.51729 -0.00443 -0.25675 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 -0.24672 72 6D 0 0.00015 0.00497 0.00200 -0.00090 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00143 74 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00023 75 6D+2 -0.00631 0.00369 -0.00036 0.00144 0.00000 76 6D-2 -0.00238 -0.00548 -0.00667 0.00237 0.00000 77 7D 0 0.01239 -0.00735 -0.02787 0.00906 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 -0.02195 79 7D-1 0.00000 0.00000 0.00000 0.00000 -0.02613 80 7D+2 0.00152 -0.01227 -0.03480 0.03793 0.00000 81 7D-2 0.00175 0.03671 0.02710 0.01137 0.00000 82 4 H 1S 0.00453 -0.00957 0.05148 -0.11788 0.00000 83 2S -0.21968 -0.13575 0.37669 -1.49368 0.00000 84 3S 1.49679 0.71212 -2.44884 2.04334 0.00000 85 4PX 0.02243 0.00425 -0.00838 0.05817 0.00000 86 4PY 0.00844 0.02148 0.04244 -0.02583 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.01071 88 5 O 1S -0.00599 0.00333 -0.01169 -0.00412 0.00000 89 2S -0.01033 0.00564 -0.01657 -0.00634 0.00000 90 2PX 0.06503 0.07539 -0.06428 -0.06692 0.00000 91 2PY -0.10555 0.10955 -0.07175 0.01207 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.01287 93 3S 0.03650 0.00018 -0.03464 0.00205 0.00000 94 3PX 0.06892 0.08840 -0.09289 -0.08906 0.00000 95 3PY -0.13930 0.16117 -0.08263 0.00542 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.03307 97 4S 0.14619 -0.67719 1.71209 0.55041 0.00000 98 4PX 0.31358 0.65920 -0.57628 -0.29299 0.00000 99 4PY -0.45091 0.80880 -0.93264 -0.19530 0.00000 100 4PZ 0.00000 0.00000 0.00000 0.00000 -0.15065 101 5S -0.19052 -6.60825 3.93282 0.93462 0.00000 102 5PX -0.44689 0.42034 -0.83579 -0.43130 0.00000 103 5PY 0.70122 1.51729 0.00443 -0.25675 0.00000 104 5PZ 0.00000 0.00000 0.00000 0.00000 -0.24672 105 6D 0 -0.00015 -0.00497 0.00200 0.00090 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00143 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00023 108 6D+2 0.00631 -0.00369 -0.00036 -0.00144 0.00000 109 6D-2 0.00238 0.00548 -0.00667 -0.00237 0.00000 110 7D 0 -0.01239 0.00735 -0.02787 -0.00906 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.02195 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.02613 113 7D+2 -0.00152 0.01227 -0.03480 -0.03793 0.00000 114 7D-2 -0.00175 -0.03671 0.02710 -0.01137 0.00000 115 6 H 1S -0.00453 0.00957 0.05148 0.11788 0.00000 116 2S 0.21968 0.13575 0.37669 1.49368 0.00000 117 3S -1.49679 -0.71212 -2.44884 -2.04334 0.00000 118 4PX 0.02243 0.00425 0.00838 0.05817 0.00000 119 4PY 0.00844 0.02148 -0.04244 -0.02583 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.01071 41 42 43 44 45 (BG)--V (AG)--V (BU)--V (AU)--V (BU)--V Eigenvalues -- 0.50683 0.51940 0.56945 0.60051 0.60953 1 1 C 1S 0.00000 0.00155 -0.00345 0.00000 -0.01522 2 2S 0.00000 0.00765 -0.00895 0.00000 -0.03026 3 2PX 0.00000 -0.03832 0.12017 0.00000 -0.13873 4 2PY 0.00000 0.10006 -0.17269 0.00000 -0.14904 5 2PZ -0.15875 0.00000 0.00000 -0.07177 0.00000 6 3S 0.00000 -0.15296 0.31239 0.00000 0.26717 7 3PX 0.00000 -0.21977 0.15768 0.00000 -0.34169 8 3PY 0.00000 0.39882 -0.26400 0.00000 -0.23985 9 3PZ -0.56389 0.00000 0.00000 -0.25163 0.00000 10 4S 0.00000 -0.23746 -6.54464 0.00000 -0.54354 11 4PX 0.00000 0.60692 -3.62401 0.00000 1.86826 12 4PY 0.00000 -1.23502 4.94854 0.00000 2.75700 13 4PZ 1.37678 0.00000 0.00000 0.11571 0.00000 14 5S 0.00000 -0.17187 8.31623 0.00000 11.03096 15 5PX 0.00000 0.50110 0.50084 0.00000 1.86169 16 5PY 0.00000 0.32791 -2.13232 0.00000 -2.70001 17 5PZ -1.13768 0.00000 0.00000 0.00679 0.00000 18 6D 0 0.00000 0.01375 -0.01482 0.00000 -0.00034 19 6D+1 -0.01007 0.00000 0.00000 0.01017 0.00000 20 6D-1 0.00220 0.00000 0.00000 -0.01828 0.00000 21 6D+2 0.00000 0.00326 -0.00652 0.00000 0.00200 22 6D-2 0.00000 0.02001 -0.00349 0.00000 -0.00638 23 7D 0 0.00000 0.30386 0.25041 0.00000 -0.03628 24 7D+1 -0.22643 0.00000 0.00000 0.45513 0.00000 25 7D-1 -0.13582 0.00000 0.00000 -0.36029 0.00000 26 7D+2 0.00000 0.12706 0.58403 0.00000 -0.28503 27 7D-2 0.00000 -0.05437 0.44589 0.00000 0.44791 28 2 C 1S 0.00000 0.00155 0.00345 0.00000 0.01522 29 2S 0.00000 0.00765 0.00895 0.00000 0.03026 30 2PX 0.00000 0.03832 0.12017 0.00000 -0.13873 31 2PY 0.00000 -0.10006 -0.17269 0.00000 -0.14904 32 2PZ 0.15875 0.00000 0.00000 -0.07177 0.00000 33 3S 0.00000 -0.15296 -0.31239 0.00000 -0.26717 34 3PX 0.00000 0.21977 0.15768 0.00000 -0.34169 35 3PY 0.00000 -0.39882 -0.26400 0.00000 -0.23985 36 3PZ 0.56389 0.00000 0.00000 -0.25163 0.00000 37 4S 0.00000 -0.23746 6.54464 0.00000 0.54354 38 4PX 0.00000 -0.60692 -3.62401 0.00000 1.86826 39 4PY 0.00000 1.23502 4.94854 0.00000 2.75700 40 4PZ -1.37678 0.00000 0.00000 0.11571 0.00000 41 5S 0.00000 -0.17187 -8.31623 0.00000 -11.03096 42 5PX 0.00000 -0.50110 0.50084 0.00000 1.86169 43 5PY 0.00000 -0.32791 -2.13232 0.00000 -2.70001 44 5PZ 1.13768 0.00000 0.00000 0.00679 0.00000 45 6D 0 0.00000 0.01375 0.01482 0.00000 0.00034 46 6D+1 -0.01007 0.00000 0.00000 -0.01017 0.00000 47 6D-1 0.00220 0.00000 0.00000 0.01828 0.00000 48 6D+2 0.00000 0.00326 0.00652 0.00000 -0.00200 49 6D-2 0.00000 0.02001 0.00349 0.00000 0.00638 50 7D 0 0.00000 0.30386 -0.25041 0.00000 0.03628 51 7D+1 -0.22643 0.00000 0.00000 -0.45513 0.00000 52 7D-1 -0.13582 0.00000 0.00000 0.36029 0.00000 53 7D+2 0.00000 0.12706 -0.58403 0.00000 0.28503 54 7D-2 0.00000 -0.05437 -0.44589 0.00000 -0.44791 55 3 O 1S 0.00000 -0.00085 0.00916 0.00000 0.01021 56 2S 0.00000 -0.00119 0.01448 0.00000 0.01760 57 2PX 0.00000 -0.01420 -0.01293 0.00000 -0.02660 58 2PY 0.00000 -0.04020 -0.03339 0.00000 -0.03777 59 2PZ -0.01094 0.00000 0.00000 0.01712 0.00000 60 3S 0.00000 0.00052 -0.01948 0.00000 -0.07863 61 3PX 0.00000 -0.01829 -0.06594 0.00000 -0.00461 62 3PY 0.00000 -0.03808 -0.02518 0.00000 -0.02770 63 3PZ -0.04234 0.00000 0.00000 0.02489 0.00000 64 4S 0.00000 0.72572 -0.56212 0.00000 1.18546 65 4PX 0.00000 0.15795 -0.01453 0.00000 0.17927 66 4PY 0.00000 -0.10724 -0.47618 0.00000 0.28034 67 4PZ 0.05979 0.00000 0.00000 0.06348 0.00000 68 5S 0.00000 -0.96266 0.93737 0.00000 3.66909 69 5PX 0.00000 0.18606 0.86888 0.00000 0.19073 70 5PY 0.00000 -0.61764 0.18793 0.00000 1.33918 71 5PZ -0.11169 0.00000 0.00000 -0.07564 0.00000 72 6D 0 0.00000 -0.00210 -0.00260 0.00000 -0.00496 73 6D+1 0.00257 0.00000 0.00000 -0.00516 0.00000 74 6D-1 0.00493 0.00000 0.00000 -0.00058 0.00000 75 6D+2 0.00000 -0.00568 0.00342 0.00000 -0.00162 76 6D-2 0.00000 0.00283 0.00522 0.00000 0.00695 77 7D 0 0.00000 0.00632 0.05566 0.00000 -0.00902 78 7D+1 -0.01435 0.00000 0.00000 -0.06142 0.00000 79 7D-1 0.03524 0.00000 0.00000 0.02129 0.00000 80 7D+2 0.00000 0.00893 -0.00895 0.00000 -0.01384 81 7D-2 0.00000 0.01752 0.01299 0.00000 0.05904 82 4 H 1S 0.00000 -0.04125 -0.02468 0.00000 0.03739 83 2S 0.00000 -0.27053 0.12770 0.00000 -0.55465 84 3S 0.00000 1.42497 2.18149 0.00000 -1.44031 85 4PX 0.00000 0.00510 -0.05095 0.00000 0.09633 86 4PY 0.00000 0.03174 0.00137 0.00000 0.02927 87 4PZ -0.01418 0.00000 0.00000 -0.05061 0.00000 88 5 O 1S 0.00000 -0.00085 -0.00916 0.00000 -0.01021 89 2S 0.00000 -0.00119 -0.01448 0.00000 -0.01760 90 2PX 0.00000 0.01420 -0.01293 0.00000 -0.02660 91 2PY 0.00000 0.04020 -0.03339 0.00000 -0.03777 92 2PZ 0.01094 0.00000 0.00000 0.01712 0.00000 93 3S 0.00000 0.00052 0.01948 0.00000 0.07863 94 3PX 0.00000 0.01829 -0.06594 0.00000 -0.00461 95 3PY 0.00000 0.03808 -0.02518 0.00000 -0.02770 96 3PZ 0.04234 0.00000 0.00000 0.02489 0.00000 97 4S 0.00000 0.72572 0.56212 0.00000 -1.18546 98 4PX 0.00000 -0.15795 -0.01453 0.00000 0.17927 99 4PY 0.00000 0.10724 -0.47618 0.00000 0.28034 100 4PZ -0.05979 0.00000 0.00000 0.06348 0.00000 101 5S 0.00000 -0.96266 -0.93737 0.00000 -3.66909 102 5PX 0.00000 -0.18606 0.86888 0.00000 0.19073 103 5PY 0.00000 0.61764 0.18793 0.00000 1.33918 104 5PZ 0.11169 0.00000 0.00000 -0.07564 0.00000 105 6D 0 0.00000 -0.00210 0.00260 0.00000 0.00496 106 6D+1 0.00257 0.00000 0.00000 0.00516 0.00000 107 6D-1 0.00493 0.00000 0.00000 0.00058 0.00000 108 6D+2 0.00000 -0.00568 -0.00342 0.00000 0.00162 109 6D-2 0.00000 0.00283 -0.00522 0.00000 -0.00695 110 7D 0 0.00000 0.00632 -0.05566 0.00000 0.00902 111 7D+1 -0.01435 0.00000 0.00000 0.06142 0.00000 112 7D-1 0.03524 0.00000 0.00000 -0.02129 0.00000 113 7D+2 0.00000 0.00893 0.00895 0.00000 0.01384 114 7D-2 0.00000 0.01752 -0.01299 0.00000 -0.05904 115 6 H 1S 0.00000 -0.04125 0.02468 0.00000 -0.03739 116 2S 0.00000 -0.27053 -0.12770 0.00000 0.55465 117 3S 0.00000 1.42497 -2.18149 0.00000 1.44031 118 4PX 0.00000 -0.00510 -0.05095 0.00000 0.09633 119 4PY 0.00000 -0.03174 0.00137 0.00000 0.02927 120 4PZ 0.01418 0.00000 0.00000 -0.05061 0.00000 46 47 48 49 50 (AG)--V (BG)--V (AG)--V (AG)--V (BU)--V Eigenvalues -- 0.61142 0.66321 0.69918 0.74996 0.78703 1 1 C 1S -0.00727 0.00000 0.00357 0.06907 0.07786 2 2S -0.01350 0.00000 0.00541 0.12895 0.15385 3 2PX -0.19248 0.00000 -0.07661 -0.03142 -0.02100 4 2PY -0.09152 0.00000 -0.04892 -0.13238 -0.08421 5 2PZ 0.00000 -0.06399 0.00000 0.00000 0.00000 6 3S 0.09816 0.00000 0.02353 -0.99275 -1.51388 7 3PX -0.59369 0.00000 -0.22081 0.17472 0.19063 8 3PY -0.34520 0.00000 -0.02205 -0.21157 -0.02289 9 3PZ 0.00000 -0.26706 0.00000 0.00000 0.00000 10 4S -1.05386 0.00000 1.09710 5.19647 8.49567 11 4PX 0.09141 0.00000 5.60595 -0.38048 1.58241 12 4PY -0.17894 0.00000 2.82324 1.74968 0.81175 13 4PZ 0.00000 1.26360 0.00000 0.00000 0.00000 14 5S -0.30538 0.00000 0.36052 0.52073 -3.41029 15 5PX 1.27747 0.00000 0.79948 -0.69409 -0.60182 16 5PY 0.06402 0.00000 0.19360 -0.16087 1.39974 17 5PZ 0.00000 -0.10634 0.00000 0.00000 0.00000 18 6D 0 0.00019 0.00000 0.00246 -0.01448 0.00302 19 6D+1 0.00000 0.00441 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00474 0.00000 0.00000 0.00000 21 6D+2 -0.01527 0.00000 0.00356 -0.00509 0.00129 22 6D-2 -0.00007 0.00000 0.00236 0.00882 0.00901 23 7D 0 -0.12819 0.00000 0.09477 0.05133 -0.30354 24 7D+1 0.00000 0.64706 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.25369 0.00000 0.00000 0.00000 26 7D+2 0.13821 0.00000 -0.36983 0.04559 -0.22643 27 7D-2 -0.05425 0.00000 0.31910 0.60295 0.24351 28 2 C 1S -0.00727 0.00000 0.00357 0.06907 -0.07786 29 2S -0.01350 0.00000 0.00541 0.12895 -0.15385 30 2PX 0.19248 0.00000 0.07661 0.03142 -0.02100 31 2PY 0.09152 0.00000 0.04892 0.13238 -0.08421 32 2PZ 0.00000 0.06399 0.00000 0.00000 0.00000 33 3S 0.09816 0.00000 0.02353 -0.99275 1.51388 34 3PX 0.59369 0.00000 0.22081 -0.17472 0.19063 35 3PY 0.34520 0.00000 0.02205 0.21157 -0.02289 36 3PZ 0.00000 0.26706 0.00000 0.00000 0.00000 37 4S -1.05386 0.00000 1.09710 5.19647 -8.49567 38 4PX -0.09141 0.00000 -5.60595 0.38048 1.58241 39 4PY 0.17894 0.00000 -2.82324 -1.74968 0.81175 40 4PZ 0.00000 -1.26360 0.00000 0.00000 0.00000 41 5S -0.30538 0.00000 0.36052 0.52073 3.41029 42 5PX -1.27747 0.00000 -0.79948 0.69409 -0.60182 43 5PY -0.06402 0.00000 -0.19360 0.16087 1.39974 44 5PZ 0.00000 0.10634 0.00000 0.00000 0.00000 45 6D 0 0.00019 0.00000 0.00246 -0.01448 -0.00302 46 6D+1 0.00000 0.00441 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00474 0.00000 0.00000 0.00000 48 6D+2 -0.01527 0.00000 0.00356 -0.00509 -0.00129 49 6D-2 -0.00007 0.00000 0.00236 0.00882 -0.00901 50 7D 0 -0.12819 0.00000 0.09477 0.05133 0.30354 51 7D+1 0.00000 0.64706 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.25369 0.00000 0.00000 0.00000 53 7D+2 0.13821 0.00000 -0.36983 0.04559 0.22643 54 7D-2 -0.05425 0.00000 0.31910 0.60295 -0.24351 55 3 O 1S -0.01861 0.00000 0.00471 -0.01872 0.00827 56 2S -0.03103 0.00000 0.00504 -0.03421 0.01690 57 2PX -0.00239 0.00000 0.02112 0.04951 -0.04577 58 2PY 0.06821 0.00000 0.02300 0.08670 -0.03846 59 2PZ 0.00000 0.05348 0.00000 0.00000 0.00000 60 3S 0.08184 0.00000 0.07248 0.19923 -0.16044 61 3PX 0.00215 0.00000 -0.01656 0.06734 -0.04638 62 3PY 0.10472 0.00000 0.03445 0.09745 -0.00105 63 3PZ 0.00000 0.10893 0.00000 0.00000 0.00000 64 4S 0.69606 0.00000 -2.70896 -1.44218 2.22433 65 4PX 0.29951 0.00000 -0.17907 -0.33569 0.53231 66 4PY 0.48011 0.00000 -0.81508 -0.49350 0.90249 67 4PZ 0.00000 0.41451 0.00000 0.00000 0.00000 68 5S -0.53263 0.00000 -2.82060 -2.41509 3.77387 69 5PX 0.22493 0.00000 -0.10636 -1.03486 0.80101 70 5PY -0.31154 0.00000 -0.62842 -0.94596 1.27261 71 5PZ 0.00000 0.29028 0.00000 0.00000 0.00000 72 6D 0 0.00487 0.00000 0.00652 0.00498 -0.00123 73 6D+1 0.00000 -0.00422 0.00000 0.00000 0.00000 74 6D-1 0.00000 -0.01108 0.00000 0.00000 0.00000 75 6D+2 0.00564 0.00000 -0.00055 -0.00150 -0.00130 76 6D-2 -0.00991 0.00000 -0.00332 -0.00325 0.00473 77 7D 0 -0.02017 0.00000 0.08536 0.08195 -0.14226 78 7D+1 0.00000 0.03728 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00131 0.00000 0.00000 0.00000 80 7D+2 0.04282 0.00000 0.00654 0.04448 -0.05914 81 7D-2 0.01937 0.00000 -0.02586 -0.10154 0.11362 82 4 H 1S -0.10298 0.00000 0.01329 0.03456 -0.04361 83 2S -1.13763 0.00000 1.94484 -0.44879 0.20994 84 3S 2.03416 0.00000 2.29764 -0.88015 0.45340 85 4PX -0.00972 0.00000 -0.09767 0.06639 -0.09097 86 4PY 0.03733 0.00000 -0.00977 -0.02041 0.01429 87 4PZ 0.00000 0.01433 0.00000 0.00000 0.00000 88 5 O 1S -0.01861 0.00000 0.00471 -0.01872 -0.00827 89 2S -0.03103 0.00000 0.00504 -0.03421 -0.01690 90 2PX 0.00239 0.00000 -0.02112 -0.04951 -0.04577 91 2PY -0.06821 0.00000 -0.02300 -0.08670 -0.03846 92 2PZ 0.00000 -0.05348 0.00000 0.00000 0.00000 93 3S 0.08184 0.00000 0.07248 0.19923 0.16044 94 3PX -0.00215 0.00000 0.01656 -0.06734 -0.04638 95 3PY -0.10472 0.00000 -0.03445 -0.09745 -0.00105 96 3PZ 0.00000 -0.10893 0.00000 0.00000 0.00000 97 4S 0.69606 0.00000 -2.70896 -1.44218 -2.22433 98 4PX -0.29951 0.00000 0.17907 0.33569 0.53231 99 4PY -0.48011 0.00000 0.81508 0.49350 0.90249 100 4PZ 0.00000 -0.41451 0.00000 0.00000 0.00000 101 5S -0.53263 0.00000 -2.82060 -2.41509 -3.77387 102 5PX -0.22493 0.00000 0.10636 1.03486 0.80101 103 5PY 0.31154 0.00000 0.62842 0.94596 1.27261 104 5PZ 0.00000 -0.29028 0.00000 0.00000 0.00000 105 6D 0 0.00487 0.00000 0.00652 0.00498 0.00123 106 6D+1 0.00000 -0.00422 0.00000 0.00000 0.00000 107 6D-1 0.00000 -0.01108 0.00000 0.00000 0.00000 108 6D+2 0.00564 0.00000 -0.00055 -0.00150 0.00130 109 6D-2 -0.00991 0.00000 -0.00332 -0.00325 -0.00473 110 7D 0 -0.02017 0.00000 0.08536 0.08195 0.14226 111 7D+1 0.00000 0.03728 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00131 0.00000 0.00000 0.00000 113 7D+2 0.04282 0.00000 0.00654 0.04448 0.05914 114 7D-2 0.01937 0.00000 -0.02586 -0.10154 -0.11362 115 6 H 1S -0.10298 0.00000 0.01329 0.03456 0.04361 116 2S -1.13763 0.00000 1.94484 -0.44879 -0.20994 117 3S 2.03416 0.00000 2.29764 -0.88015 -0.45340 118 4PX 0.00972 0.00000 0.09767 -0.06639 -0.09097 119 4PY -0.03733 0.00000 0.00977 0.02041 0.01429 120 4PZ 0.00000 -0.01433 0.00000 0.00000 0.00000 51 52 53 54 55 (AU)--V (AG)--V (AG)--V (BG)--V (BU)--V Eigenvalues -- 0.88476 0.90919 0.98296 0.99365 1.00791 1 1 C 1S 0.00000 0.02178 0.00001 0.00000 -0.00264 2 2S 0.00000 0.05180 -0.00770 0.00000 -0.01652 3 2PX 0.00000 0.03543 -0.06265 0.00000 0.02811 4 2PY 0.00000 0.08096 -0.02995 0.00000 0.01635 5 2PZ 0.02164 0.00000 0.00000 -0.04057 0.00000 6 3S 0.00000 -0.80916 0.08543 0.00000 0.16934 7 3PX 0.00000 -0.15911 0.15742 0.00000 0.55289 8 3PY 0.00000 0.35224 0.67929 0.00000 0.79448 9 3PZ 0.06453 0.00000 0.00000 -0.02775 0.00000 10 4S 0.00000 4.20918 4.44381 0.00000 5.59880 11 4PX 0.00000 2.20374 2.19642 0.00000 2.26919 12 4PY 0.00000 1.75215 2.55030 0.00000 3.59897 13 4PZ 0.36122 0.00000 0.00000 -0.58003 0.00000 14 5S 0.00000 0.79249 0.66364 0.00000 5.18876 15 5PX 0.00000 0.48364 1.00745 0.00000 0.77850 16 5PY 0.00000 0.13671 0.12913 0.00000 -0.48474 17 5PZ -0.10320 0.00000 0.00000 -0.22753 0.00000 18 6D 0 0.00000 0.01208 -0.01607 0.00000 -0.00892 19 6D+1 0.00503 0.00000 0.00000 0.00777 0.00000 20 6D-1 0.01644 0.00000 0.00000 -0.00353 0.00000 21 6D+2 0.00000 0.01664 -0.00011 0.00000 -0.02081 22 6D-2 0.00000 -0.00764 0.02918 0.00000 0.02994 23 7D 0 0.00000 -0.73067 -0.46932 0.00000 -0.33380 24 7D+1 0.65431 0.00000 0.00000 -0.33240 0.00000 25 7D-1 0.70065 0.00000 0.00000 1.13196 0.00000 26 7D+2 0.00000 0.49096 -0.94355 0.00000 -0.35559 27 7D-2 0.00000 0.15762 0.73065 0.00000 1.13663 28 2 C 1S 0.00000 0.02178 0.00001 0.00000 0.00264 29 2S 0.00000 0.05180 -0.00770 0.00000 0.01652 30 2PX 0.00000 -0.03543 0.06265 0.00000 0.02811 31 2PY 0.00000 -0.08096 0.02995 0.00000 0.01635 32 2PZ 0.02164 0.00000 0.00000 0.04057 0.00000 33 3S 0.00000 -0.80916 0.08543 0.00000 -0.16934 34 3PX 0.00000 0.15911 -0.15742 0.00000 0.55289 35 3PY 0.00000 -0.35224 -0.67929 0.00000 0.79448 36 3PZ 0.06453 0.00000 0.00000 0.02775 0.00000 37 4S 0.00000 4.20918 4.44381 0.00000 -5.59880 38 4PX 0.00000 -2.20374 -2.19642 0.00000 2.26919 39 4PY 0.00000 -1.75215 -2.55030 0.00000 3.59897 40 4PZ 0.36122 0.00000 0.00000 0.58003 0.00000 41 5S 0.00000 0.79249 0.66364 0.00000 -5.18876 42 5PX 0.00000 -0.48364 -1.00745 0.00000 0.77850 43 5PY 0.00000 -0.13671 -0.12913 0.00000 -0.48474 44 5PZ -0.10320 0.00000 0.00000 0.22753 0.00000 45 6D 0 0.00000 0.01208 -0.01607 0.00000 0.00892 46 6D+1 -0.00503 0.00000 0.00000 0.00777 0.00000 47 6D-1 -0.01644 0.00000 0.00000 -0.00353 0.00000 48 6D+2 0.00000 0.01664 -0.00011 0.00000 0.02081 49 6D-2 0.00000 -0.00764 0.02918 0.00000 -0.02994 50 7D 0 0.00000 -0.73067 -0.46932 0.00000 0.33380 51 7D+1 -0.65431 0.00000 0.00000 -0.33240 0.00000 52 7D-1 -0.70065 0.00000 0.00000 1.13196 0.00000 53 7D+2 0.00000 0.49096 -0.94355 0.00000 0.35559 54 7D-2 0.00000 0.15762 0.73065 0.00000 -1.13663 55 3 O 1S 0.00000 0.02621 0.01073 0.00000 -0.01371 56 2S 0.00000 0.04766 0.01665 0.00000 -0.01985 57 2PX 0.00000 -0.01994 0.13755 0.00000 -0.00484 58 2PY 0.00000 -0.08115 0.04631 0.00000 -0.09562 59 2PZ -0.05924 0.00000 0.00000 -0.07223 0.00000 60 3S 0.00000 -0.23584 0.03592 0.00000 -0.09264 61 3PX 0.00000 -0.07250 0.37351 0.00000 0.03457 62 3PY 0.00000 -0.20133 0.05521 0.00000 -0.23755 63 3PZ -0.10004 0.00000 0.00000 -0.23793 0.00000 64 4S 0.00000 -1.62353 -3.45077 0.00000 4.29856 65 4PX 0.00000 -0.06833 -2.30282 0.00000 1.36645 66 4PY 0.00000 -0.71648 -1.67402 0.00000 3.02788 67 4PZ -0.65305 0.00000 0.00000 0.92643 0.00000 68 5S 0.00000 -3.53677 -3.53244 0.00000 5.49393 69 5PX 0.00000 -0.54472 0.25864 0.00000 0.43796 70 5PY 0.00000 -0.97223 -0.66302 0.00000 0.72716 71 5PZ 0.15615 0.00000 0.00000 -0.50599 0.00000 72 6D 0 0.00000 -0.00271 -0.01006 0.00000 0.01395 73 6D+1 0.00900 0.00000 0.00000 -0.01357 0.00000 74 6D-1 0.01824 0.00000 0.00000 -0.00852 0.00000 75 6D+2 0.00000 -0.00549 0.00515 0.00000 0.01623 76 6D-2 0.00000 -0.00747 0.02431 0.00000 -0.02104 77 7D 0 0.00000 -0.05214 0.04899 0.00000 -0.12871 78 7D+1 0.03356 0.00000 0.00000 -0.11727 0.00000 79 7D-1 0.00684 0.00000 0.00000 0.05646 0.00000 80 7D+2 0.00000 0.03000 0.01515 0.00000 -0.05581 81 7D-2 0.00000 -0.08768 -0.15697 0.00000 0.07968 82 4 H 1S 0.00000 -0.01654 -0.01370 0.00000 -0.00617 83 2S 0.00000 -0.66417 0.34866 0.00000 -0.53968 84 3S 0.00000 0.91150 0.94336 0.00000 -0.05836 85 4PX 0.00000 0.09042 -0.07902 0.00000 0.02912 86 4PY 0.00000 0.00294 -0.02575 0.00000 0.05991 87 4PZ -0.11409 0.00000 0.00000 0.01318 0.00000 88 5 O 1S 0.00000 0.02621 0.01073 0.00000 0.01371 89 2S 0.00000 0.04766 0.01665 0.00000 0.01985 90 2PX 0.00000 0.01994 -0.13755 0.00000 -0.00484 91 2PY 0.00000 0.08115 -0.04631 0.00000 -0.09562 92 2PZ -0.05924 0.00000 0.00000 0.07223 0.00000 93 3S 0.00000 -0.23584 0.03592 0.00000 0.09264 94 3PX 0.00000 0.07250 -0.37351 0.00000 0.03457 95 3PY 0.00000 0.20133 -0.05521 0.00000 -0.23755 96 3PZ -0.10004 0.00000 0.00000 0.23793 0.00000 97 4S 0.00000 -1.62353 -3.45077 0.00000 -4.29856 98 4PX 0.00000 0.06833 2.30282 0.00000 1.36645 99 4PY 0.00000 0.71648 1.67402 0.00000 3.02788 100 4PZ -0.65305 0.00000 0.00000 -0.92643 0.00000 101 5S 0.00000 -3.53677 -3.53244 0.00000 -5.49393 102 5PX 0.00000 0.54472 -0.25864 0.00000 0.43796 103 5PY 0.00000 0.97223 0.66302 0.00000 0.72716 104 5PZ 0.15615 0.00000 0.00000 0.50599 0.00000 105 6D 0 0.00000 -0.00271 -0.01006 0.00000 -0.01395 106 6D+1 -0.00900 0.00000 0.00000 -0.01357 0.00000 107 6D-1 -0.01824 0.00000 0.00000 -0.00852 0.00000 108 6D+2 0.00000 -0.00549 0.00515 0.00000 -0.01623 109 6D-2 0.00000 -0.00747 0.02431 0.00000 0.02104 110 7D 0 0.00000 -0.05214 0.04899 0.00000 0.12871 111 7D+1 -0.03356 0.00000 0.00000 -0.11727 0.00000 112 7D-1 -0.00684 0.00000 0.00000 0.05646 0.00000 113 7D+2 0.00000 0.03000 0.01515 0.00000 0.05581 114 7D-2 0.00000 -0.08768 -0.15697 0.00000 -0.07968 115 6 H 1S 0.00000 -0.01654 -0.01370 0.00000 0.00617 116 2S 0.00000 -0.66417 0.34866 0.00000 0.53968 117 3S 0.00000 0.91150 0.94336 0.00000 0.05836 118 4PX 0.00000 -0.09042 0.07902 0.00000 0.02912 119 4PY 0.00000 -0.00294 0.02575 0.00000 0.05991 120 4PZ -0.11409 0.00000 0.00000 -0.01318 0.00000 56 57 58 59 60 (AU)--V (BU)--V (AG)--V (BG)--V (BU)--V Eigenvalues -- 1.06243 1.06714 1.08112 1.08684 1.09415 1 1 C 1S 0.00000 -0.01772 0.03161 0.00000 0.00791 2 2S 0.00000 -0.03914 0.07709 0.00000 0.01076 3 2PX 0.00000 0.05030 0.00139 0.00000 -0.07655 4 2PY 0.00000 -0.05131 -0.04522 0.00000 -0.07027 5 2PZ 0.00408 0.00000 0.00000 -0.00167 0.00000 6 3S 0.00000 0.40709 -0.77397 0.00000 -0.32454 7 3PX 0.00000 0.38707 -0.27434 0.00000 -0.22775 8 3PY 0.00000 -0.17374 0.04968 0.00000 0.08656 9 3PZ -0.11621 0.00000 0.00000 0.06157 0.00000 10 4S 0.00000 0.52078 -2.17931 0.00000 6.95451 11 4PX 0.00000 0.37297 -1.32125 0.00000 1.02926 12 4PY 0.00000 0.66862 -2.04350 0.00000 -1.69420 13 4PZ -0.09362 0.00000 0.00000 0.87428 0.00000 14 5S 0.00000 7.55843 -0.38743 0.00000 -4.13826 15 5PX 0.00000 1.23193 -1.01857 0.00000 -0.11500 16 5PY 0.00000 -1.93990 -1.66155 0.00000 1.36495 17 5PZ 0.40955 0.00000 0.00000 -0.64862 0.00000 18 6D 0 0.00000 -0.00097 0.01315 0.00000 -0.02046 19 6D+1 -0.00155 0.00000 0.00000 0.00383 0.00000 20 6D-1 -0.00156 0.00000 0.00000 0.00865 0.00000 21 6D+2 0.00000 -0.01885 0.00766 0.00000 0.01070 22 6D-2 0.00000 0.02054 -0.01420 0.00000 0.01952 23 7D 0 0.00000 0.03146 0.22382 0.00000 -0.97149 24 7D+1 -0.13056 0.00000 0.00000 0.32207 0.00000 25 7D-1 -0.13517 0.00000 0.00000 -0.52062 0.00000 26 7D+2 0.00000 -0.96057 -0.64387 0.00000 0.62046 27 7D-2 0.00000 -0.39457 -0.68275 0.00000 -0.10592 28 2 C 1S 0.00000 0.01772 0.03161 0.00000 -0.00791 29 2S 0.00000 0.03914 0.07709 0.00000 -0.01076 30 2PX 0.00000 0.05030 -0.00139 0.00000 -0.07655 31 2PY 0.00000 -0.05131 0.04522 0.00000 -0.07027 32 2PZ 0.00408 0.00000 0.00000 0.00167 0.00000 33 3S 0.00000 -0.40709 -0.77397 0.00000 0.32454 34 3PX 0.00000 0.38707 0.27434 0.00000 -0.22775 35 3PY 0.00000 -0.17374 -0.04968 0.00000 0.08656 36 3PZ -0.11621 0.00000 0.00000 -0.06157 0.00000 37 4S 0.00000 -0.52078 -2.17931 0.00000 -6.95451 38 4PX 0.00000 0.37297 1.32125 0.00000 1.02926 39 4PY 0.00000 0.66862 2.04350 0.00000 -1.69420 40 4PZ -0.09362 0.00000 0.00000 -0.87428 0.00000 41 5S 0.00000 -7.55843 -0.38743 0.00000 4.13826 42 5PX 0.00000 1.23193 1.01857 0.00000 -0.11500 43 5PY 0.00000 -1.93990 1.66155 0.00000 1.36495 44 5PZ 0.40955 0.00000 0.00000 0.64862 0.00000 45 6D 0 0.00000 0.00097 0.01315 0.00000 0.02046 46 6D+1 0.00155 0.00000 0.00000 0.00383 0.00000 47 6D-1 0.00156 0.00000 0.00000 0.00865 0.00000 48 6D+2 0.00000 0.01885 0.00766 0.00000 -0.01070 49 6D-2 0.00000 -0.02054 -0.01420 0.00000 -0.01952 50 7D 0 0.00000 -0.03146 0.22382 0.00000 0.97149 51 7D+1 0.13056 0.00000 0.00000 0.32207 0.00000 52 7D-1 0.13517 0.00000 0.00000 -0.52062 0.00000 53 7D+2 0.00000 0.96057 -0.64387 0.00000 -0.62046 54 7D-2 0.00000 0.39457 -0.68275 0.00000 0.10592 55 3 O 1S 0.00000 0.00072 -0.01586 0.00000 -0.00496 56 2S 0.00000 0.00306 -0.02616 0.00000 -0.00689 57 2PX 0.00000 -0.11594 0.05629 0.00000 -0.11012 58 2PY 0.00000 0.05444 -0.07131 0.00000 -0.06035 59 2PZ -0.17969 0.00000 0.00000 -0.15970 0.00000 60 3S 0.00000 -0.06819 0.05588 0.00000 -0.03043 61 3PX 0.00000 -0.40779 0.16533 0.00000 -0.31961 62 3PY 0.00000 0.16633 -0.28244 0.00000 -0.18328 63 3PZ -0.59424 0.00000 0.00000 -0.53840 0.00000 64 4S 0.00000 0.44866 1.86078 0.00000 1.12142 65 4PX 0.00000 1.67115 -0.22357 0.00000 0.69972 66 4PY 0.00000 -0.42863 1.99577 0.00000 1.31541 67 4PZ 1.48011 0.00000 0.00000 1.16261 0.00000 68 5S 0.00000 1.33874 2.19831 0.00000 1.18853 69 5PX 0.00000 -0.86210 0.78652 0.00000 -0.21146 70 5PY 0.00000 0.78168 -0.98665 0.00000 -0.12414 71 5PZ -1.04598 0.00000 0.00000 -0.65198 0.00000 72 6D 0 0.00000 0.00313 0.00784 0.00000 0.01021 73 6D+1 -0.00584 0.00000 0.00000 0.00095 0.00000 74 6D-1 -0.00999 0.00000 0.00000 -0.00578 0.00000 75 6D+2 0.00000 -0.01502 0.02311 0.00000 0.00772 76 6D-2 0.00000 -0.01459 -0.00495 0.00000 -0.00120 77 7D 0 0.00000 0.01561 -0.04630 0.00000 0.05183 78 7D+1 -0.01328 0.00000 0.00000 0.08309 0.00000 79 7D-1 -0.01231 0.00000 0.00000 -0.11317 0.00000 80 7D+2 0.00000 -0.00871 0.01814 0.00000 -0.05484 81 7D-2 0.00000 -0.00329 -0.02732 0.00000 0.13611 82 4 H 1S 0.00000 0.04290 -0.00085 0.00000 -0.05939 83 2S 0.00000 -1.03899 0.72630 0.00000 2.15051 84 3S 0.00000 0.68531 -1.22334 0.00000 -1.04712 85 4PX 0.00000 0.08691 -0.00639 0.00000 -0.11306 86 4PY 0.00000 -0.02318 -0.07854 0.00000 -0.00262 87 4PZ -0.03008 0.00000 0.00000 -0.04095 0.00000 88 5 O 1S 0.00000 -0.00072 -0.01586 0.00000 0.00496 89 2S 0.00000 -0.00306 -0.02616 0.00000 0.00689 90 2PX 0.00000 -0.11594 -0.05629 0.00000 -0.11012 91 2PY 0.00000 0.05444 0.07131 0.00000 -0.06035 92 2PZ -0.17969 0.00000 0.00000 0.15970 0.00000 93 3S 0.00000 0.06819 0.05588 0.00000 0.03043 94 3PX 0.00000 -0.40779 -0.16533 0.00000 -0.31961 95 3PY 0.00000 0.16633 0.28244 0.00000 -0.18328 96 3PZ -0.59424 0.00000 0.00000 0.53840 0.00000 97 4S 0.00000 -0.44866 1.86078 0.00000 -1.12142 98 4PX 0.00000 1.67115 0.22357 0.00000 0.69972 99 4PY 0.00000 -0.42863 -1.99577 0.00000 1.31541 100 4PZ 1.48011 0.00000 0.00000 -1.16261 0.00000 101 5S 0.00000 -1.33874 2.19831 0.00000 -1.18853 102 5PX 0.00000 -0.86210 -0.78652 0.00000 -0.21146 103 5PY 0.00000 0.78168 0.98665 0.00000 -0.12414 104 5PZ -1.04598 0.00000 0.00000 0.65198 0.00000 105 6D 0 0.00000 -0.00313 0.00784 0.00000 -0.01021 106 6D+1 0.00584 0.00000 0.00000 0.00095 0.00000 107 6D-1 0.00999 0.00000 0.00000 -0.00578 0.00000 108 6D+2 0.00000 0.01502 0.02311 0.00000 -0.00772 109 6D-2 0.00000 0.01459 -0.00495 0.00000 0.00120 110 7D 0 0.00000 -0.01561 -0.04630 0.00000 -0.05183 111 7D+1 0.01328 0.00000 0.00000 0.08309 0.00000 112 7D-1 0.01231 0.00000 0.00000 -0.11317 0.00000 113 7D+2 0.00000 0.00871 0.01814 0.00000 0.05484 114 7D-2 0.00000 0.00329 -0.02732 0.00000 -0.13611 115 6 H 1S 0.00000 -0.04290 -0.00085 0.00000 0.05939 116 2S 0.00000 1.03899 0.72630 0.00000 -2.15051 117 3S 0.00000 -0.68531 -1.22334 0.00000 1.04712 118 4PX 0.00000 0.08691 0.00639 0.00000 -0.11306 119 4PY 0.00000 -0.02318 0.07854 0.00000 -0.00262 120 4PZ -0.03008 0.00000 0.00000 0.04095 0.00000 61 62 63 64 65 (AG)--V (BU)--V (AG)--V (BU)--V (AU)--V Eigenvalues -- 1.17943 1.27281 1.36327 1.42929 1.46952 1 1 C 1S 0.03264 -0.01923 0.00949 0.00158 0.00000 2 2S 0.06416 -0.03156 0.02927 0.00884 0.00000 3 2PX -0.04446 0.09800 0.02604 0.05066 0.00000 4 2PY -0.08018 -0.07991 0.04286 0.17751 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01554 6 3S -0.40903 -0.29990 -0.52886 -0.41697 0.00000 7 3PX -0.11195 0.52991 0.10673 0.09346 0.00000 8 3PY 0.35494 -0.63807 0.40599 0.47662 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.04269 10 4S -0.75927 9.17094 2.01131 2.48583 0.00000 11 4PX 0.84103 2.93200 0.99309 0.43212 0.00000 12 4PY -0.96058 -4.45455 0.85759 3.12171 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.09479 14 5S 0.19659 -3.26295 0.38559 2.23543 0.00000 15 5PX 0.35637 -0.39863 -0.23214 0.34247 0.00000 16 5PY 1.04874 1.18370 -0.10848 -0.48293 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.02001 18 6D 0 -0.02554 0.01416 0.01687 0.00016 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00273 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03079 21 6D+2 -0.02235 0.00469 -0.01670 0.00507 0.00000 22 6D-2 0.03735 -0.00789 -0.01954 -0.00839 0.00000 23 7D 0 -0.01514 -1.10893 -0.30207 -0.66687 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.05601 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.10216 26 7D+2 0.25509 -1.13692 -1.44248 0.19571 0.00000 27 7D-2 -0.95205 -0.91424 0.63200 1.17602 0.00000 28 2 C 1S 0.03264 0.01923 0.00949 -0.00158 0.00000 29 2S 0.06416 0.03156 0.02927 -0.00884 0.00000 30 2PX 0.04446 0.09800 -0.02604 0.05066 0.00000 31 2PY 0.08018 -0.07991 -0.04286 0.17751 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01554 33 3S -0.40903 0.29990 -0.52886 0.41697 0.00000 34 3PX 0.11195 0.52991 -0.10673 0.09346 0.00000 35 3PY -0.35494 -0.63807 -0.40599 0.47662 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.04269 37 4S -0.75927 -9.17094 2.01131 -2.48583 0.00000 38 4PX -0.84103 2.93200 -0.99309 0.43212 0.00000 39 4PY 0.96058 -4.45455 -0.85759 3.12171 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.09479 41 5S 0.19659 3.26295 0.38559 -2.23543 0.00000 42 5PX -0.35637 -0.39863 0.23214 0.34247 0.00000 43 5PY -1.04874 1.18370 0.10848 -0.48293 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.02001 45 6D 0 -0.02554 -0.01416 0.01687 -0.00016 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00273 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.03079 48 6D+2 -0.02235 -0.00469 -0.01670 -0.00507 0.00000 49 6D-2 0.03735 0.00789 -0.01954 0.00839 0.00000 50 7D 0 -0.01514 1.10893 -0.30207 0.66687 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.05601 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.10216 53 7D+2 0.25509 1.13692 -1.44248 -0.19571 0.00000 54 7D-2 -0.95205 0.91424 0.63200 -1.17602 0.00000 55 3 O 1S -0.00302 -0.02713 0.01229 -0.01915 0.00000 56 2S -0.00816 -0.05235 0.02576 -0.03599 0.00000 57 2PX -0.01272 0.08348 -0.11107 0.02138 0.00000 58 2PY 0.14368 -0.02707 0.02863 0.11435 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.01617 60 3S 0.11892 0.35393 -0.20248 0.19801 0.00000 61 3PX -0.04874 0.29487 -0.35986 0.07518 0.00000 62 3PY 0.49520 -0.12488 -0.03226 0.40786 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.02791 64 4S 0.84768 0.42909 -1.73473 2.71042 0.00000 65 4PX 0.40662 -0.18370 -0.38505 0.50594 0.00000 66 4PY -0.93514 0.60132 -0.46963 0.56782 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00540 68 5S -0.49814 0.39912 -0.99736 2.46567 0.00000 69 5PX -0.16372 -0.12937 -0.16437 0.50258 0.00000 70 5PY 0.70569 -0.08559 -0.33125 0.84333 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 -0.07236 72 6D 0 -0.00708 0.00558 0.00127 0.00588 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00212 74 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00538 75 6D+2 -0.00379 -0.00955 0.01713 0.00623 0.00000 76 6D-2 0.00179 0.00231 0.01026 -0.00078 0.00000 77 7D 0 -0.07557 0.05588 -0.02527 0.09885 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.46392 79 7D-1 0.00000 0.00000 0.00000 0.00000 -0.43953 80 7D+2 0.09095 -0.05248 0.14321 -0.14203 0.00000 81 7D-2 -0.13772 0.05520 0.02041 0.04338 0.00000 82 4 H 1S 0.00438 0.06553 -0.10234 -0.03089 0.00000 83 2S 0.11388 -0.32894 1.26174 0.69549 0.00000 84 3S 0.48512 -0.33894 -0.48093 -0.22905 0.00000 85 4PX 0.04306 0.02995 0.01132 -0.01487 0.00000 86 4PY -0.08362 -0.05556 0.22030 -0.34053 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 -0.32913 88 5 O 1S -0.00302 0.02713 0.01229 0.01915 0.00000 89 2S -0.00816 0.05235 0.02576 0.03599 0.00000 90 2PX 0.01272 0.08348 0.11107 0.02138 0.00000 91 2PY -0.14368 -0.02707 -0.02863 0.11435 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.01617 93 3S 0.11892 -0.35393 -0.20248 -0.19801 0.00000 94 3PX 0.04874 0.29487 0.35986 0.07518 0.00000 95 3PY -0.49520 -0.12488 0.03226 0.40786 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.02791 97 4S 0.84768 -0.42909 -1.73473 -2.71042 0.00000 98 4PX -0.40662 -0.18370 0.38505 0.50594 0.00000 99 4PY 0.93514 0.60132 0.46963 0.56782 0.00000 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00540 101 5S -0.49814 -0.39912 -0.99736 -2.46567 0.00000 102 5PX 0.16372 -0.12937 0.16437 0.50258 0.00000 103 5PY -0.70569 -0.08559 0.33125 0.84333 0.00000 104 5PZ 0.00000 0.00000 0.00000 0.00000 -0.07236 105 6D 0 -0.00708 -0.00558 0.00127 -0.00588 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00212 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00538 108 6D+2 -0.00379 0.00955 0.01713 -0.00623 0.00000 109 6D-2 0.00179 -0.00231 0.01026 0.00078 0.00000 110 7D 0 -0.07557 -0.05588 -0.02527 -0.09885 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 -0.46392 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.43953 113 7D+2 0.09095 0.05248 0.14321 0.14203 0.00000 114 7D-2 -0.13772 -0.05520 0.02041 -0.04338 0.00000 115 6 H 1S 0.00438 -0.06553 -0.10234 0.03089 0.00000 116 2S 0.11388 0.32894 1.26174 -0.69549 0.00000 117 3S 0.48512 0.33894 -0.48093 0.22905 0.00000 118 4PX -0.04306 0.02995 -0.01132 -0.01487 0.00000 119 4PY 0.08362 -0.05556 -0.22030 -0.34053 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 -0.32913 66 67 68 69 70 (BU)--V (BG)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 1.47431 1.49311 1.55515 1.59596 1.70847 1 1 C 1S -0.00297 0.00000 -0.00740 -0.00755 -0.01788 2 2S -0.00476 0.00000 -0.01326 -0.01016 -0.04195 3 2PX 0.04698 0.00000 0.02704 0.04204 0.01944 4 2PY -0.04170 0.00000 -0.02409 -0.03128 -0.01150 5 2PZ 0.00000 0.07345 0.00000 0.00000 0.00000 6 3S -0.39789 0.00000 0.17710 -0.21063 0.49019 7 3PX 0.32619 0.00000 -0.15257 0.24651 -0.01058 8 3PY 0.19181 0.00000 -0.43128 0.04424 -0.28750 9 3PZ 0.00000 0.00916 0.00000 0.00000 0.00000 10 4S 8.22001 0.00000 -2.98383 4.16022 0.15019 11 4PX 2.41847 0.00000 -2.78446 0.69402 0.90104 12 4PY -1.67267 0.00000 -2.33970 -0.46902 1.16340 13 4PZ 0.00000 0.65684 0.00000 0.00000 0.00000 14 5S -7.40681 0.00000 0.55057 -3.46804 0.08195 15 5PX -0.96999 0.00000 0.24232 -0.32446 0.19535 16 5PY 1.39453 0.00000 0.17171 0.91797 -0.03427 17 5PZ 0.00000 -0.23601 0.00000 0.00000 0.00000 18 6D 0 -0.02425 0.00000 0.05077 -0.01485 0.02693 19 6D+1 0.00000 0.02840 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00035 0.00000 0.00000 0.00000 21 6D+2 -0.00539 0.00000 -0.00343 0.03744 0.03913 22 6D-2 0.02924 0.00000 -0.04215 -0.01400 0.02654 23 7D 0 -0.94600 0.00000 0.37251 -0.96753 0.36688 24 7D+1 0.00000 0.01271 0.00000 0.00000 0.00000 25 7D-1 0.00000 -0.47631 0.00000 0.00000 0.00000 26 7D+2 -0.36111 0.00000 0.57568 -0.03468 0.04663 27 7D-2 0.21568 0.00000 -0.54939 0.16610 0.24641 28 2 C 1S 0.00297 0.00000 -0.00740 0.00755 -0.01788 29 2S 0.00476 0.00000 -0.01326 0.01016 -0.04195 30 2PX 0.04698 0.00000 -0.02704 0.04204 -0.01944 31 2PY -0.04170 0.00000 0.02409 -0.03128 0.01150 32 2PZ 0.00000 -0.07345 0.00000 0.00000 0.00000 33 3S 0.39789 0.00000 0.17710 0.21063 0.49019 34 3PX 0.32619 0.00000 0.15257 0.24651 0.01058 35 3PY 0.19181 0.00000 0.43128 0.04424 0.28750 36 3PZ 0.00000 -0.00916 0.00000 0.00000 0.00000 37 4S -8.22001 0.00000 -2.98383 -4.16022 0.15019 38 4PX 2.41847 0.00000 2.78446 0.69402 -0.90104 39 4PY -1.67267 0.00000 2.33970 -0.46902 -1.16340 40 4PZ 0.00000 -0.65684 0.00000 0.00000 0.00000 41 5S 7.40681 0.00000 0.55057 3.46804 0.08195 42 5PX -0.96999 0.00000 -0.24232 -0.32446 -0.19535 43 5PY 1.39453 0.00000 -0.17171 0.91797 0.03427 44 5PZ 0.00000 0.23601 0.00000 0.00000 0.00000 45 6D 0 0.02425 0.00000 0.05077 0.01485 0.02693 46 6D+1 0.00000 0.02840 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00035 0.00000 0.00000 0.00000 48 6D+2 0.00539 0.00000 -0.00343 -0.03744 0.03913 49 6D-2 -0.02924 0.00000 -0.04215 0.01400 0.02654 50 7D 0 0.94600 0.00000 0.37251 0.96753 0.36688 51 7D+1 0.00000 0.01271 0.00000 0.00000 0.00000 52 7D-1 0.00000 -0.47631 0.00000 0.00000 0.00000 53 7D+2 0.36111 0.00000 0.57568 0.03468 0.04663 54 7D-2 -0.21568 0.00000 -0.54939 -0.16610 0.24641 55 3 O 1S 0.06847 0.00000 0.07340 -0.01112 -0.00347 56 2S 0.14013 0.00000 0.15083 -0.02190 -0.00816 57 2PX 0.02752 0.00000 0.02856 -0.01054 0.01772 58 2PY 0.03452 0.00000 0.01384 0.03860 -0.02291 59 2PZ 0.00000 -0.01832 0.00000 0.00000 0.00000 60 3S -1.21469 0.00000 -1.32872 0.14435 0.09196 61 3PX 0.17048 0.00000 0.15656 0.03072 0.06215 62 3PY 0.16625 0.00000 0.09312 0.16564 -0.03670 63 3PZ 0.00000 -0.07601 0.00000 0.00000 0.00000 64 4S 4.65450 0.00000 5.27628 1.29356 -0.66557 65 4PX 0.27900 0.00000 0.59327 0.29061 -0.14054 66 4PY 1.10574 0.00000 1.13967 0.39213 0.00520 67 4PZ 0.00000 0.04851 0.00000 0.00000 0.00000 68 5S -1.31846 0.00000 -0.08504 0.50309 -0.52975 69 5PX 0.02525 0.00000 0.26641 0.09948 -0.05961 70 5PY 0.09176 0.00000 0.09138 0.17666 -0.10916 71 5PZ 0.00000 -0.01787 0.00000 0.00000 0.00000 72 6D 0 0.00991 0.00000 0.00733 -0.00263 -0.00885 73 6D+1 0.00000 0.00103 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00351 0.00000 0.00000 0.00000 75 6D+2 0.00665 0.00000 0.00457 0.00466 -0.00143 76 6D-2 -0.00670 0.00000 -0.01407 0.00071 -0.00539 77 7D 0 0.08782 0.00000 0.10692 -0.60112 -0.60971 78 7D+1 0.00000 -0.38514 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.21194 0.00000 0.00000 0.00000 80 7D+2 0.07019 0.00000 0.09943 0.10570 0.14784 81 7D-2 0.00269 0.00000 -0.03121 -0.23539 -0.29577 82 4 H 1S -0.02784 0.00000 -0.06009 -0.11162 0.09437 83 2S 0.59194 0.00000 -0.56201 0.96289 0.31323 84 3S -0.78777 0.00000 -0.75768 -0.57100 0.35783 85 4PX 0.03417 0.00000 0.11367 0.15367 0.06587 86 4PY 0.20552 0.00000 0.13195 0.10288 0.19405 87 4PZ 0.00000 0.59944 0.00000 0.00000 0.00000 88 5 O 1S -0.06847 0.00000 0.07340 0.01112 -0.00347 89 2S -0.14013 0.00000 0.15083 0.02190 -0.00816 90 2PX 0.02752 0.00000 -0.02856 -0.01054 -0.01772 91 2PY 0.03452 0.00000 -0.01384 0.03860 0.02291 92 2PZ 0.00000 0.01832 0.00000 0.00000 0.00000 93 3S 1.21469 0.00000 -1.32872 -0.14435 0.09196 94 3PX 0.17048 0.00000 -0.15656 0.03072 -0.06215 95 3PY 0.16625 0.00000 -0.09312 0.16564 0.03670 96 3PZ 0.00000 0.07601 0.00000 0.00000 0.00000 97 4S -4.65450 0.00000 5.27628 -1.29356 -0.66557 98 4PX 0.27900 0.00000 -0.59327 0.29061 0.14054 99 4PY 1.10574 0.00000 -1.13967 0.39213 -0.00520 100 4PZ 0.00000 -0.04851 0.00000 0.00000 0.00000 101 5S 1.31846 0.00000 -0.08504 -0.50309 -0.52975 102 5PX 0.02525 0.00000 -0.26641 0.09948 0.05961 103 5PY 0.09176 0.00000 -0.09138 0.17666 0.10916 104 5PZ 0.00000 0.01787 0.00000 0.00000 0.00000 105 6D 0 -0.00991 0.00000 0.00733 0.00263 -0.00885 106 6D+1 0.00000 0.00103 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00351 0.00000 0.00000 0.00000 108 6D+2 -0.00665 0.00000 0.00457 -0.00466 -0.00143 109 6D-2 0.00670 0.00000 -0.01407 -0.00071 -0.00539 110 7D 0 -0.08782 0.00000 0.10692 0.60112 -0.60971 111 7D+1 0.00000 -0.38514 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.21194 0.00000 0.00000 0.00000 113 7D+2 -0.07019 0.00000 0.09943 -0.10570 0.14784 114 7D-2 -0.00269 0.00000 -0.03121 0.23539 -0.29577 115 6 H 1S 0.02784 0.00000 -0.06009 0.11162 0.09437 116 2S -0.59194 0.00000 -0.56201 -0.96289 0.31323 117 3S 0.78777 0.00000 -0.75768 0.57100 0.35783 118 4PX 0.03417 0.00000 -0.11367 0.15367 -0.06587 119 4PY 0.20552 0.00000 -0.13195 0.10288 -0.19405 120 4PZ 0.00000 -0.59944 0.00000 0.00000 0.00000 71 72 73 74 75 (AU)--V (BG)--V (BG)--V (BU)--V (AG)--V Eigenvalues -- 1.80320 1.83179 1.89048 1.90067 2.02896 1 1 C 1S 0.00000 0.00000 0.00000 -0.00072 0.02410 2 2S 0.00000 0.00000 0.00000 0.00262 0.04781 3 2PX 0.00000 0.00000 0.00000 0.06023 0.29164 4 2PY 0.00000 0.00000 0.00000 0.18488 -0.02308 5 2PZ -0.18106 0.07901 0.11491 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.18307 -0.24265 7 3PX 0.00000 0.00000 0.00000 -0.06512 -0.05267 8 3PY 0.00000 0.00000 0.00000 -0.00923 -0.20401 9 3PZ -0.15332 0.07678 0.13492 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.66682 -1.11717 11 4PX 0.00000 0.00000 0.00000 0.05111 0.44120 12 4PY 0.00000 0.00000 0.00000 -0.56238 -0.43871 13 4PZ -0.35445 0.42799 0.13872 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 1.28695 -0.22206 15 5PX 0.00000 0.00000 0.00000 0.14795 0.79937 16 5PY 0.00000 0.00000 0.00000 -0.29656 0.34939 17 5PZ 0.07236 -0.11018 -0.05627 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00851 -0.07866 19 6D+1 0.02964 -0.02513 -0.04065 0.00000 0.00000 20 6D-1 0.02274 -0.03704 -0.05916 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 -0.02003 0.02688 22 6D-2 0.00000 0.00000 0.00000 0.02472 -0.00655 23 7D 0 0.00000 0.00000 0.00000 -0.19544 0.16622 24 7D+1 0.21587 0.68607 -0.08150 0.00000 0.00000 25 7D-1 -0.31259 -0.18387 0.87221 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 -0.41147 0.99887 27 7D-2 0.00000 0.00000 0.00000 0.20735 -0.76924 28 2 C 1S 0.00000 0.00000 0.00000 0.00072 0.02410 29 2S 0.00000 0.00000 0.00000 -0.00262 0.04781 30 2PX 0.00000 0.00000 0.00000 0.06023 -0.29164 31 2PY 0.00000 0.00000 0.00000 0.18488 0.02308 32 2PZ -0.18106 -0.07901 -0.11491 0.00000 0.00000 33 3S 0.00000 0.00000 0.00000 0.18307 -0.24265 34 3PX 0.00000 0.00000 0.00000 -0.06512 0.05267 35 3PY 0.00000 0.00000 0.00000 -0.00923 0.20401 36 3PZ -0.15332 -0.07678 -0.13492 0.00000 0.00000 37 4S 0.00000 0.00000 0.00000 -0.66682 -1.11717 38 4PX 0.00000 0.00000 0.00000 0.05111 -0.44120 39 4PY 0.00000 0.00000 0.00000 -0.56238 0.43871 40 4PZ -0.35445 -0.42799 -0.13872 0.00000 0.00000 41 5S 0.00000 0.00000 0.00000 -1.28695 -0.22206 42 5PX 0.00000 0.00000 0.00000 0.14795 -0.79937 43 5PY 0.00000 0.00000 0.00000 -0.29656 -0.34939 44 5PZ 0.07236 0.11018 0.05627 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.00000 -0.00851 -0.07866 46 6D+1 -0.02964 -0.02513 -0.04065 0.00000 0.00000 47 6D-1 -0.02274 -0.03704 -0.05916 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.02003 0.02688 49 6D-2 0.00000 0.00000 0.00000 -0.02472 -0.00655 50 7D 0 0.00000 0.00000 0.00000 0.19544 0.16622 51 7D+1 -0.21587 0.68607 -0.08150 0.00000 0.00000 52 7D-1 0.31259 -0.18387 0.87221 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.41147 0.99887 54 7D-2 0.00000 0.00000 0.00000 -0.20735 -0.76924 55 3 O 1S 0.00000 0.00000 0.00000 -0.03059 -0.00274 56 2S 0.00000 0.00000 0.00000 -0.06182 -0.00815 57 2PX 0.00000 0.00000 0.00000 -0.00911 0.02114 58 2PY 0.00000 0.00000 0.00000 0.07585 -0.00157 59 2PZ -0.02809 -0.03139 -0.03752 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.53960 0.10207 61 3PX 0.00000 0.00000 0.00000 0.00154 0.10819 62 3PY 0.00000 0.00000 0.00000 0.17175 0.11970 63 3PZ -0.06186 -0.05534 -0.05529 0.00000 0.00000 64 4S 0.00000 0.00000 0.00000 -0.55281 1.25108 65 4PX 0.00000 0.00000 0.00000 0.20914 0.55797 66 4PY 0.00000 0.00000 0.00000 -0.52148 0.08010 67 4PZ 0.35882 0.38651 0.66452 0.00000 0.00000 68 5S 0.00000 0.00000 0.00000 0.07960 -0.49938 69 5PX 0.00000 0.00000 0.00000 -0.10203 0.07379 70 5PY 0.00000 0.00000 0.00000 0.12641 -0.04435 71 5PZ -0.00054 -0.02742 -0.04620 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00304 -0.00174 73 6D+1 0.00938 -0.00371 0.00944 0.00000 0.00000 74 6D-1 0.00452 0.01027 0.00829 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.01074 0.00189 76 6D-2 0.00000 0.00000 0.00000 0.00767 0.00197 77 7D 0 0.00000 0.00000 0.00000 0.08631 0.04631 78 7D+1 0.56238 -0.22165 0.67257 0.00000 0.00000 79 7D-1 0.26917 0.61490 0.50680 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.47400 0.39862 81 7D-2 0.00000 0.00000 0.00000 0.35596 0.31058 82 4 H 1S 0.00000 0.00000 0.00000 0.16345 0.54331 83 2S 0.00000 0.00000 0.00000 -0.28211 -1.16576 84 3S 0.00000 0.00000 0.00000 0.28860 1.63577 85 4PX 0.00000 0.00000 0.00000 -0.01335 -0.36808 86 4PY 0.00000 0.00000 0.00000 0.46040 0.35241 87 4PZ 0.55379 -0.55252 0.26938 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 0.00000 0.03059 -0.00274 89 2S 0.00000 0.00000 0.00000 0.06182 -0.00815 90 2PX 0.00000 0.00000 0.00000 -0.00911 -0.02114 91 2PY 0.00000 0.00000 0.00000 0.07585 0.00157 92 2PZ -0.02809 0.03139 0.03752 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 -0.53960 0.10207 94 3PX 0.00000 0.00000 0.00000 0.00154 -0.10819 95 3PY 0.00000 0.00000 0.00000 0.17175 -0.11970 96 3PZ -0.06186 0.05534 0.05529 0.00000 0.00000 97 4S 0.00000 0.00000 0.00000 0.55281 1.25108 98 4PX 0.00000 0.00000 0.00000 0.20914 -0.55797 99 4PY 0.00000 0.00000 0.00000 -0.52148 -0.08010 100 4PZ 0.35882 -0.38651 -0.66452 0.00000 0.00000 101 5S 0.00000 0.00000 0.00000 -0.07960 -0.49938 102 5PX 0.00000 0.00000 0.00000 -0.10203 -0.07379 103 5PY 0.00000 0.00000 0.00000 0.12641 0.04435 104 5PZ -0.00054 0.02742 0.04620 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00000 -0.00304 -0.00174 106 6D+1 -0.00938 -0.00371 0.00944 0.00000 0.00000 107 6D-1 -0.00452 0.01027 0.00829 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 -0.01074 0.00189 109 6D-2 0.00000 0.00000 0.00000 -0.00767 0.00197 110 7D 0 0.00000 0.00000 0.00000 -0.08631 0.04631 111 7D+1 -0.56238 -0.22165 0.67257 0.00000 0.00000 112 7D-1 -0.26917 0.61490 0.50680 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00000 -0.47400 0.39862 114 7D-2 0.00000 0.00000 0.00000 -0.35596 0.31058 115 6 H 1S 0.00000 0.00000 0.00000 -0.16345 0.54331 116 2S 0.00000 0.00000 0.00000 0.28211 -1.16576 117 3S 0.00000 0.00000 0.00000 -0.28860 1.63577 118 4PX 0.00000 0.00000 0.00000 -0.01335 0.36808 119 4PY 0.00000 0.00000 0.00000 0.46040 -0.35241 120 4PZ 0.55379 0.55252 -0.26938 0.00000 0.00000 76 77 78 79 80 (AU)--V (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 2.16386 2.17834 2.39015 2.43326 2.47747 1 1 C 1S 0.00000 -0.01266 0.01617 -0.03074 0.03058 2 2S 0.00000 -0.01980 0.04047 -0.08760 0.09487 3 2PX 0.00000 -0.31506 -0.07267 -0.14734 -0.06263 4 2PY 0.00000 -0.03972 -0.06109 0.00248 -0.18527 5 2PZ 0.14737 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.02926 -0.46610 1.03081 -1.24866 7 3PX 0.00000 0.05115 0.18348 1.35247 -1.06750 8 3PY 0.00000 -0.37419 0.85495 1.48193 -1.17425 9 3PZ 0.09715 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 1.05347 -0.03041 4.89422 -3.79143 11 4PX 0.00000 -0.31601 0.33278 1.57565 -1.53496 12 4PY 0.00000 -0.62468 0.01285 2.26474 -2.05406 13 4PZ 0.30545 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.63761 0.08637 3.45833 -0.23370 15 5PX 0.00000 -0.19603 -0.08063 0.37500 -0.26708 16 5PY 0.00000 -0.12235 -0.31428 -0.50387 -0.33265 17 5PZ -0.10868 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.02585 0.00471 0.02554 0.05816 19 6D+1 -0.01248 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.04721 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.03811 0.09125 0.00397 -0.02022 22 6D-2 0.00000 0.03141 0.01565 -0.06113 0.01619 23 7D 0 0.00000 -0.23583 -0.02626 -0.46914 0.33456 24 7D+1 1.06120 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.71068 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 -0.35915 -1.21049 -0.16593 1.16849 27 7D-2 0.00000 -0.87171 -0.99049 1.03782 -1.31894 28 2 C 1S 0.00000 0.01266 0.01617 0.03074 0.03058 29 2S 0.00000 0.01980 0.04047 0.08760 0.09487 30 2PX 0.00000 -0.31506 0.07267 -0.14734 0.06263 31 2PY 0.00000 -0.03972 0.06109 0.00248 0.18527 32 2PZ 0.14737 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 -0.02926 -0.46610 -1.03081 -1.24866 34 3PX 0.00000 0.05115 -0.18348 1.35247 1.06750 35 3PY 0.00000 -0.37419 -0.85495 1.48193 1.17425 36 3PZ 0.09715 0.00000 0.00000 0.00000 0.00000 37 4S 0.00000 -1.05347 -0.03041 -4.89422 -3.79143 38 4PX 0.00000 -0.31601 -0.33278 1.57565 1.53496 39 4PY 0.00000 -0.62468 -0.01285 2.26474 2.05406 40 4PZ 0.30545 0.00000 0.00000 0.00000 0.00000 41 5S 0.00000 -0.63761 0.08637 -3.45833 -0.23370 42 5PX 0.00000 -0.19603 0.08063 0.37500 0.26708 43 5PY 0.00000 -0.12235 0.31428 -0.50387 0.33265 44 5PZ -0.10868 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00000 -0.02585 0.00471 -0.02554 0.05816 46 6D+1 0.01248 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.04721 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.03811 0.09125 -0.00397 -0.02022 49 6D-2 0.00000 -0.03141 0.01565 0.06113 0.01619 50 7D 0 0.00000 0.23583 -0.02626 0.46914 0.33456 51 7D+1 -1.06120 0.00000 0.00000 0.00000 0.00000 52 7D-1 -0.71068 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.35915 -1.21049 0.16593 1.16849 54 7D-2 0.00000 0.87171 -0.99049 -1.03782 -1.31894 55 3 O 1S 0.00000 0.01030 -0.01183 0.01924 0.01207 56 2S 0.00000 0.02058 -0.02519 0.04373 0.02993 57 2PX 0.00000 -0.00220 0.00863 0.01007 0.07414 58 2PY 0.00000 -0.02527 0.00913 0.02877 0.05637 59 2PZ -0.00185 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 -0.17547 0.29988 -0.65790 -0.50444 61 3PX 0.00000 -0.03363 0.01240 0.07660 0.14793 62 3PY 0.00000 -0.05944 0.01546 0.12949 0.10407 63 3PZ 0.00928 0.00000 0.00000 0.00000 0.00000 64 4S 0.00000 -0.37059 -0.59381 5.20581 5.06387 65 4PX 0.00000 0.22405 -1.14610 1.44390 1.60295 66 4PY 0.00000 -0.41605 0.17080 2.76195 2.35422 67 4PZ -0.92824 0.00000 0.00000 0.00000 0.00000 68 5S 0.00000 -0.37098 0.01259 2.88560 1.66638 69 5PX 0.00000 -0.04545 0.31158 0.20534 0.22889 70 5PY 0.00000 -0.05461 -0.20970 0.49278 0.03687 71 5PZ 0.19050 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00000 -0.00424 0.00476 -0.00490 -0.00335 73 6D+1 -0.00286 0.00000 0.00000 0.00000 0.00000 74 6D-1 -0.00971 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00851 -0.01205 -0.00399 -0.00688 76 6D-2 0.00000 -0.00187 -0.00989 0.00767 0.00246 77 7D 0 0.00000 -0.07487 0.20271 -0.54883 -0.51760 78 7D+1 -0.26295 0.00000 0.00000 0.00000 0.00000 79 7D-1 -0.74201 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.54281 -0.61942 -0.58081 -0.42940 81 7D-2 0.00000 -0.09977 -0.45673 0.83557 1.00534 82 4 H 1S 0.00000 0.56423 -0.09507 0.47642 -0.05562 83 2S 0.00000 -0.71118 1.29184 -1.03677 -0.82623 84 3S 0.00000 1.23114 -0.31639 0.57274 -0.28119 85 4PX 0.00000 -0.28566 -0.37305 0.23786 0.37088 86 4PY 0.00000 -0.48382 0.76864 0.04660 0.30409 87 4PZ 0.67629 0.00000 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 -0.01030 -0.01183 -0.01924 0.01207 89 2S 0.00000 -0.02058 -0.02519 -0.04373 0.02993 90 2PX 0.00000 -0.00220 -0.00863 0.01007 -0.07414 91 2PY 0.00000 -0.02527 -0.00913 0.02877 -0.05637 92 2PZ -0.00185 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.17547 0.29988 0.65790 -0.50444 94 3PX 0.00000 -0.03363 -0.01240 0.07660 -0.14793 95 3PY 0.00000 -0.05944 -0.01546 0.12949 -0.10407 96 3PZ 0.00928 0.00000 0.00000 0.00000 0.00000 97 4S 0.00000 0.37059 -0.59381 -5.20581 5.06387 98 4PX 0.00000 0.22405 1.14610 1.44390 -1.60295 99 4PY 0.00000 -0.41605 -0.17080 2.76195 -2.35422 100 4PZ -0.92824 0.00000 0.00000 0.00000 0.00000 101 5S 0.00000 0.37098 0.01259 -2.88560 1.66638 102 5PX 0.00000 -0.04545 -0.31158 0.20534 -0.22889 103 5PY 0.00000 -0.05461 0.20970 0.49278 -0.03687 104 5PZ 0.19050 0.00000 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00424 0.00476 0.00490 -0.00335 106 6D+1 0.00286 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00971 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 -0.00851 -0.01205 0.00399 -0.00688 109 6D-2 0.00000 0.00187 -0.00989 -0.00767 0.00246 110 7D 0 0.00000 0.07487 0.20271 0.54883 -0.51760 111 7D+1 0.26295 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.74201 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.00000 -0.54281 -0.61942 0.58081 -0.42940 114 7D-2 0.00000 0.09977 -0.45673 -0.83557 1.00534 115 6 H 1S 0.00000 -0.56423 -0.09507 -0.47642 -0.05562 116 2S 0.00000 0.71118 1.29184 1.03677 -0.82623 117 3S 0.00000 -1.23114 -0.31639 -0.57274 -0.28119 118 4PX 0.00000 -0.28566 0.37305 0.23786 -0.37088 119 4PY 0.00000 -0.48382 -0.76864 0.04660 -0.30409 120 4PZ 0.67629 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 (BU)--V (AG)--V (AU)--V (BU)--V (BG)--V Eigenvalues -- 2.52436 2.65601 2.66656 2.68639 2.77317 1 1 C 1S 0.03245 0.01495 0.00000 -0.03265 0.00000 2 2S 0.06438 0.06195 0.00000 -0.09488 0.00000 3 2PX 0.13518 0.28728 0.00000 0.20733 0.00000 4 2PY -0.01086 -0.30691 0.00000 -0.02958 0.00000 5 2PZ 0.00000 0.00000 -0.90376 0.00000 -0.92772 6 3S 0.14846 -0.69692 0.00000 1.09747 0.00000 7 3PX 0.77753 0.26877 0.00000 -0.42312 0.00000 8 3PY -0.37941 0.33389 0.00000 0.51942 0.00000 9 3PZ 0.00000 0.00000 1.24973 0.00000 1.26093 10 4S -5.88921 -1.25421 0.00000 3.23800 0.00000 11 4PX -0.11095 0.76327 0.00000 0.44943 0.00000 12 4PY -0.13417 -0.28137 0.00000 -0.22352 0.00000 13 4PZ 0.00000 0.00000 -0.37219 0.00000 -0.58390 14 5S 5.94180 0.10567 0.00000 -2.60642 0.00000 15 5PX 0.77398 -0.33397 0.00000 -0.02988 0.00000 16 5PY -1.59426 -0.41872 0.00000 0.68400 0.00000 17 5PZ 0.00000 0.00000 0.04131 0.00000 0.27871 18 6D 0 0.00340 0.13371 0.00000 0.00272 0.00000 19 6D+1 0.00000 0.00000 0.00238 0.00000 -0.12038 20 6D-1 0.00000 0.00000 -0.12440 0.00000 -0.03901 21 6D+2 0.15501 0.15376 0.00000 -0.01677 0.00000 22 6D-2 0.00258 0.15434 0.00000 0.00227 0.00000 23 7D 0 1.26673 0.16335 0.00000 -0.32189 0.00000 24 7D+1 0.00000 0.00000 0.17782 0.00000 0.14882 25 7D-1 0.00000 0.00000 0.40330 0.00000 -0.03228 26 7D+2 -1.69847 -1.87082 0.00000 -0.51658 0.00000 27 7D-2 -1.27651 0.64509 0.00000 -0.58944 0.00000 28 2 C 1S -0.03245 0.01495 0.00000 0.03265 0.00000 29 2S -0.06438 0.06195 0.00000 0.09488 0.00000 30 2PX 0.13518 -0.28728 0.00000 0.20733 0.00000 31 2PY -0.01086 0.30691 0.00000 -0.02958 0.00000 32 2PZ 0.00000 0.00000 -0.90376 0.00000 0.92772 33 3S -0.14846 -0.69692 0.00000 -1.09747 0.00000 34 3PX 0.77753 -0.26877 0.00000 -0.42312 0.00000 35 3PY -0.37941 -0.33389 0.00000 0.51942 0.00000 36 3PZ 0.00000 0.00000 1.24973 0.00000 -1.26093 37 4S 5.88921 -1.25421 0.00000 -3.23800 0.00000 38 4PX -0.11095 -0.76327 0.00000 0.44943 0.00000 39 4PY -0.13417 0.28137 0.00000 -0.22352 0.00000 40 4PZ 0.00000 0.00000 -0.37219 0.00000 0.58390 41 5S -5.94180 0.10567 0.00000 2.60642 0.00000 42 5PX 0.77398 0.33397 0.00000 -0.02988 0.00000 43 5PY -1.59426 0.41872 0.00000 0.68400 0.00000 44 5PZ 0.00000 0.00000 0.04131 0.00000 -0.27871 45 6D 0 -0.00340 0.13371 0.00000 -0.00272 0.00000 46 6D+1 0.00000 0.00000 -0.00238 0.00000 -0.12038 47 6D-1 0.00000 0.00000 0.12440 0.00000 -0.03901 48 6D+2 -0.15501 0.15376 0.00000 0.01677 0.00000 49 6D-2 -0.00258 0.15434 0.00000 -0.00227 0.00000 50 7D 0 -1.26673 0.16335 0.00000 0.32189 0.00000 51 7D+1 0.00000 0.00000 -0.17782 0.00000 0.14882 52 7D-1 0.00000 0.00000 -0.40330 0.00000 -0.03228 53 7D+2 1.69847 -1.87082 0.00000 0.51658 0.00000 54 7D-2 1.27651 0.64509 0.00000 0.58944 0.00000 55 3 O 1S 0.00650 0.01468 0.00000 0.01519 0.00000 56 2S 0.01113 0.03459 0.00000 0.03557 0.00000 57 2PX -0.02236 -0.01700 0.00000 0.05386 0.00000 58 2PY -0.06494 0.01681 0.00000 0.00545 0.00000 59 2PZ 0.00000 0.00000 -0.00240 0.00000 0.00253 60 3S -0.03653 -0.42081 0.00000 -0.47809 0.00000 61 3PX -0.02149 -0.18674 0.00000 -0.06314 0.00000 62 3PY -0.15256 -0.12132 0.00000 -0.06512 0.00000 63 3PZ 0.00000 0.00000 -0.01809 0.00000 0.01734 64 4S -2.28744 -0.26382 0.00000 1.61974 0.00000 65 4PX 0.37249 -0.33265 0.00000 1.20729 0.00000 66 4PY -1.27577 0.42033 0.00000 0.65213 0.00000 67 4PZ 0.00000 0.00000 -0.43297 0.00000 0.12873 68 5S -0.58609 0.58982 0.00000 0.62179 0.00000 69 5PX -0.53890 0.35481 0.00000 -0.15803 0.00000 70 5PY 0.01617 -0.13877 0.00000 0.13976 0.00000 71 5PZ 0.00000 0.00000 0.20049 0.00000 -0.05437 72 6D 0 -0.00401 -0.00336 0.00000 -0.00567 0.00000 73 6D+1 0.00000 0.00000 -0.00765 0.00000 -0.00375 74 6D-1 0.00000 0.00000 0.00152 0.00000 0.00482 75 6D+2 0.00802 0.00068 0.00000 0.00761 0.00000 76 6D-2 0.00905 -0.00029 0.00000 0.00842 0.00000 77 7D 0 0.15487 -0.21309 0.00000 -0.32501 0.00000 78 7D+1 0.00000 0.00000 -0.23724 0.00000 0.05061 79 7D-1 0.00000 0.00000 -0.24206 0.00000 0.19038 80 7D+2 0.47136 -0.20418 0.00000 0.32165 0.00000 81 7D-2 0.20696 -0.05079 0.00000 0.60673 0.00000 82 4 H 1S 0.08205 -0.50929 0.00000 -0.73419 0.00000 83 2S -3.44191 3.03492 0.00000 1.74116 0.00000 84 3S 0.47714 -0.67136 0.00000 -0.89638 0.00000 85 4PX 1.23700 -0.95086 0.00000 -0.52906 0.00000 86 4PY -0.47381 -0.34813 0.00000 -0.41113 0.00000 87 4PZ 0.00000 0.00000 -0.03277 0.00000 0.07014 88 5 O 1S -0.00650 0.01468 0.00000 -0.01519 0.00000 89 2S -0.01113 0.03459 0.00000 -0.03557 0.00000 90 2PX -0.02236 0.01700 0.00000 0.05386 0.00000 91 2PY -0.06494 -0.01681 0.00000 0.00545 0.00000 92 2PZ 0.00000 0.00000 -0.00240 0.00000 -0.00253 93 3S 0.03653 -0.42081 0.00000 0.47809 0.00000 94 3PX -0.02149 0.18674 0.00000 -0.06314 0.00000 95 3PY -0.15256 0.12132 0.00000 -0.06512 0.00000 96 3PZ 0.00000 0.00000 -0.01809 0.00000 -0.01734 97 4S 2.28744 -0.26382 0.00000 -1.61974 0.00000 98 4PX 0.37249 0.33265 0.00000 1.20729 0.00000 99 4PY -1.27577 -0.42033 0.00000 0.65213 0.00000 100 4PZ 0.00000 0.00000 -0.43297 0.00000 -0.12873 101 5S 0.58609 0.58982 0.00000 -0.62179 0.00000 102 5PX -0.53890 -0.35481 0.00000 -0.15803 0.00000 103 5PY 0.01617 0.13877 0.00000 0.13976 0.00000 104 5PZ 0.00000 0.00000 0.20049 0.00000 0.05437 105 6D 0 0.00401 -0.00336 0.00000 0.00567 0.00000 106 6D+1 0.00000 0.00000 0.00765 0.00000 -0.00375 107 6D-1 0.00000 0.00000 -0.00152 0.00000 0.00482 108 6D+2 -0.00802 0.00068 0.00000 -0.00761 0.00000 109 6D-2 -0.00905 -0.00029 0.00000 -0.00842 0.00000 110 7D 0 -0.15487 -0.21309 0.00000 0.32501 0.00000 111 7D+1 0.00000 0.00000 0.23724 0.00000 0.05061 112 7D-1 0.00000 0.00000 0.24206 0.00000 0.19038 113 7D+2 -0.47136 -0.20418 0.00000 -0.32165 0.00000 114 7D-2 -0.20696 -0.05079 0.00000 -0.60673 0.00000 115 6 H 1S -0.08205 -0.50929 0.00000 0.73419 0.00000 116 2S 3.44191 3.03492 0.00000 -1.74116 0.00000 117 3S -0.47714 -0.67136 0.00000 0.89638 0.00000 118 4PX 1.23700 0.95086 0.00000 -0.52906 0.00000 119 4PY -0.47381 0.34813 0.00000 -0.41113 0.00000 120 4PZ 0.00000 0.00000 -0.03277 0.00000 -0.07014 86 87 88 89 90 (AG)--V (AG)--V (AU)--V (AG)--V (BG)--V Eigenvalues -- 2.87798 2.96176 3.18471 3.24153 3.24631 1 1 C 1S -0.02880 -0.03117 0.00000 0.02142 0.00000 2 2S -0.06734 -0.06509 0.00000 0.05047 0.00000 3 2PX -0.02483 0.28942 0.00000 0.00312 0.00000 4 2PY -0.35399 -0.51622 0.00000 0.61889 0.00000 5 2PZ 0.00000 0.00000 0.08933 0.00000 -0.15825 6 3S 0.73821 0.33093 0.00000 -0.52453 0.00000 7 3PX 0.38041 -0.75481 0.00000 -0.26788 0.00000 8 3PY 0.60522 1.32602 0.00000 -0.89848 0.00000 9 3PZ 0.00000 0.00000 -0.08803 0.00000 0.29139 10 4S 1.55354 2.27106 0.00000 -1.86314 0.00000 11 4PX 2.47326 0.08334 0.00000 -0.38096 0.00000 12 4PY 1.16166 0.13693 0.00000 -0.83902 0.00000 13 4PZ 0.00000 0.00000 0.09121 0.00000 -0.27858 14 5S 0.20915 -0.06962 0.00000 -0.00789 0.00000 15 5PX 0.27045 0.36089 0.00000 0.07766 0.00000 16 5PY 0.57001 0.09698 0.00000 -0.05904 0.00000 17 5PZ 0.00000 0.00000 -0.01691 0.00000 -0.09315 18 6D 0 0.14857 0.26846 0.00000 0.47785 0.00000 19 6D+1 0.00000 0.00000 0.65427 0.00000 0.74622 20 6D-1 0.00000 0.00000 -0.47645 0.00000 0.26601 21 6D+2 -0.00195 0.11582 0.00000 0.18541 0.00000 22 6D-2 0.01013 0.22382 0.00000 0.44079 0.00000 23 7D 0 -0.34929 -0.69437 0.00000 -0.11788 0.00000 24 7D+1 0.00000 0.00000 -0.45060 0.00000 -0.32976 25 7D-1 0.00000 0.00000 0.16913 0.00000 0.02832 26 7D+2 2.46399 -0.96455 0.00000 0.47611 0.00000 27 7D-2 -0.81814 0.17909 0.00000 -1.19852 0.00000 28 2 C 1S -0.02880 -0.03117 0.00000 0.02142 0.00000 29 2S -0.06734 -0.06509 0.00000 0.05047 0.00000 30 2PX 0.02483 -0.28942 0.00000 -0.00312 0.00000 31 2PY 0.35399 0.51622 0.00000 -0.61889 0.00000 32 2PZ 0.00000 0.00000 0.08933 0.00000 0.15825 33 3S 0.73821 0.33093 0.00000 -0.52453 0.00000 34 3PX -0.38041 0.75481 0.00000 0.26788 0.00000 35 3PY -0.60522 -1.32602 0.00000 0.89848 0.00000 36 3PZ 0.00000 0.00000 -0.08803 0.00000 -0.29139 37 4S 1.55354 2.27106 0.00000 -1.86314 0.00000 38 4PX -2.47326 -0.08334 0.00000 0.38096 0.00000 39 4PY -1.16166 -0.13693 0.00000 0.83902 0.00000 40 4PZ 0.00000 0.00000 0.09121 0.00000 0.27858 41 5S 0.20915 -0.06962 0.00000 -0.00789 0.00000 42 5PX -0.27045 -0.36089 0.00000 -0.07766 0.00000 43 5PY -0.57001 -0.09698 0.00000 0.05904 0.00000 44 5PZ 0.00000 0.00000 -0.01691 0.00000 0.09315 45 6D 0 0.14857 0.26846 0.00000 0.47785 0.00000 46 6D+1 0.00000 0.00000 -0.65427 0.00000 0.74622 47 6D-1 0.00000 0.00000 0.47645 0.00000 0.26601 48 6D+2 -0.00195 0.11582 0.00000 0.18541 0.00000 49 6D-2 0.01013 0.22382 0.00000 0.44079 0.00000 50 7D 0 -0.34929 -0.69437 0.00000 -0.11788 0.00000 51 7D+1 0.00000 0.00000 0.45060 0.00000 -0.32976 52 7D-1 0.00000 0.00000 -0.16913 0.00000 0.02832 53 7D+2 2.46399 -0.96455 0.00000 0.47611 0.00000 54 7D-2 -0.81814 0.17909 0.00000 -1.19852 0.00000 55 3 O 1S -0.03024 -0.00092 0.00000 -0.00894 0.00000 56 2S -0.06534 -0.00261 0.00000 -0.01989 0.00000 57 2PX 0.08064 -0.06905 0.00000 0.06656 0.00000 58 2PY -0.01900 -0.00847 0.00000 0.01515 0.00000 59 2PZ 0.00000 0.00000 0.00632 0.00000 0.08563 60 3S 0.82622 0.10660 0.00000 0.15810 0.00000 61 3PX 0.09306 -0.09646 0.00000 0.09860 0.00000 62 3PY 0.09761 -0.06210 0.00000 0.20452 0.00000 63 3PZ 0.00000 0.00000 -0.00445 0.00000 -0.07169 64 4S -1.84753 -1.91805 0.00000 1.91479 0.00000 65 4PX 0.52867 -1.07784 0.00000 0.54964 0.00000 66 4PY -1.61842 -0.70125 0.00000 0.63069 0.00000 67 4PZ 0.00000 0.00000 0.08801 0.00000 0.07954 68 5S -1.29673 -0.77722 0.00000 0.62251 0.00000 69 5PX -0.34191 0.09081 0.00000 0.13443 0.00000 70 5PY 0.18571 -0.22273 0.00000 0.18710 0.00000 71 5PZ 0.00000 0.00000 -0.04955 0.00000 -0.14678 72 6D 0 0.00691 0.01244 0.00000 0.01255 0.00000 73 6D+1 0.00000 0.00000 -0.00547 0.00000 -0.00195 74 6D-1 0.00000 0.00000 0.00635 0.00000 -0.00976 75 6D+2 0.01682 -0.00399 0.00000 -0.00706 0.00000 76 6D-2 -0.00088 0.00205 0.00000 0.00115 0.00000 77 7D 0 0.26666 0.25822 0.00000 0.05144 0.00000 78 7D+1 0.00000 0.00000 -0.01360 0.00000 0.15591 79 7D-1 0.00000 0.00000 0.08908 0.00000 0.18645 80 7D+2 0.70930 -0.25391 0.00000 0.07673 0.00000 81 7D-2 0.13694 -0.30897 0.00000 0.20067 0.00000 82 4 H 1S -0.65243 0.60600 0.00000 -0.03925 0.00000 83 2S -0.47647 -1.54589 0.00000 -0.18852 0.00000 84 3S 0.80933 0.64081 0.00000 -0.01973 0.00000 85 4PX 0.34447 0.53127 0.00000 0.02270 0.00000 86 4PY 0.41312 -0.02961 0.00000 0.18929 0.00000 87 4PZ 0.00000 0.00000 -0.07563 0.00000 -0.00454 88 5 O 1S -0.03024 -0.00092 0.00000 -0.00894 0.00000 89 2S -0.06534 -0.00261 0.00000 -0.01989 0.00000 90 2PX -0.08064 0.06905 0.00000 -0.06656 0.00000 91 2PY 0.01900 0.00847 0.00000 -0.01515 0.00000 92 2PZ 0.00000 0.00000 0.00632 0.00000 -0.08563 93 3S 0.82622 0.10660 0.00000 0.15810 0.00000 94 3PX -0.09306 0.09646 0.00000 -0.09860 0.00000 95 3PY -0.09761 0.06210 0.00000 -0.20452 0.00000 96 3PZ 0.00000 0.00000 -0.00445 0.00000 0.07169 97 4S -1.84753 -1.91805 0.00000 1.91479 0.00000 98 4PX -0.52867 1.07784 0.00000 -0.54964 0.00000 99 4PY 1.61842 0.70125 0.00000 -0.63069 0.00000 100 4PZ 0.00000 0.00000 0.08801 0.00000 -0.07954 101 5S -1.29673 -0.77722 0.00000 0.62251 0.00000 102 5PX 0.34191 -0.09081 0.00000 -0.13443 0.00000 103 5PY -0.18571 0.22273 0.00000 -0.18710 0.00000 104 5PZ 0.00000 0.00000 -0.04955 0.00000 0.14678 105 6D 0 0.00691 0.01244 0.00000 0.01255 0.00000 106 6D+1 0.00000 0.00000 0.00547 0.00000 -0.00195 107 6D-1 0.00000 0.00000 -0.00635 0.00000 -0.00976 108 6D+2 0.01682 -0.00399 0.00000 -0.00706 0.00000 109 6D-2 -0.00088 0.00205 0.00000 0.00115 0.00000 110 7D 0 0.26666 0.25822 0.00000 0.05144 0.00000 111 7D+1 0.00000 0.00000 0.01360 0.00000 0.15591 112 7D-1 0.00000 0.00000 -0.08908 0.00000 0.18645 113 7D+2 0.70930 -0.25391 0.00000 0.07673 0.00000 114 7D-2 0.13694 -0.30897 0.00000 0.20067 0.00000 115 6 H 1S -0.65243 0.60600 0.00000 -0.03925 0.00000 116 2S -0.47647 -1.54589 0.00000 -0.18852 0.00000 117 3S 0.80933 0.64081 0.00000 -0.01973 0.00000 118 4PX -0.34447 -0.53127 0.00000 -0.02270 0.00000 119 4PY -0.41312 0.02961 0.00000 -0.18929 0.00000 120 4PZ 0.00000 0.00000 -0.07563 0.00000 0.00454 91 92 93 94 95 (BU)--V (AG)--V (AU)--V (BG)--V (BU)--V Eigenvalues -- 3.29982 3.30060 3.32180 3.37244 3.48788 1 1 C 1S -0.00991 -0.00169 0.00000 0.00000 -0.00693 2 2S -0.02150 0.00499 0.00000 0.00000 -0.01997 3 2PX -0.80669 -0.74642 0.00000 0.00000 -0.06395 4 2PY -0.11077 -0.22914 0.00000 0.00000 0.73420 5 2PZ 0.00000 0.00000 -0.10468 0.00795 0.00000 6 3S 0.17048 -0.11086 0.00000 0.00000 0.00439 7 3PX 1.75769 1.44937 0.00000 0.00000 0.26066 8 3PY 0.20800 0.68783 0.00000 0.00000 -1.92618 9 3PZ 0.00000 0.00000 0.17316 0.07481 0.00000 10 4S 2.39227 0.33924 0.00000 0.00000 4.55979 11 4PX 0.60897 -1.26103 0.00000 0.00000 1.14837 12 4PY 0.09494 -0.47693 0.00000 0.00000 -3.20435 13 4PZ 0.00000 0.00000 -0.13904 0.50486 0.00000 14 5S -0.68381 -0.10557 0.00000 0.00000 -2.75857 15 5PX -0.09351 -0.37018 0.00000 0.00000 -0.29978 16 5PY 0.22983 -0.06987 0.00000 0.00000 0.73751 17 5PZ 0.00000 0.00000 0.00520 -0.09799 0.00000 18 6D 0 -0.12704 -0.05383 0.00000 0.00000 0.35668 19 6D+1 0.00000 0.00000 0.48747 -0.28107 0.00000 20 6D-1 0.00000 0.00000 0.65992 0.77636 0.00000 21 6D+2 0.42253 0.49721 0.00000 0.00000 0.17812 22 6D-2 -0.02340 0.12681 0.00000 0.00000 0.43885 23 7D 0 -0.04342 -0.06660 0.00000 0.00000 -0.57367 24 7D+1 0.00000 0.00000 -0.35723 0.33892 0.00000 25 7D-1 0.00000 0.00000 -0.36991 -0.66533 0.00000 26 7D+2 -1.29625 -1.29364 0.00000 0.00000 -0.53358 27 7D-2 0.08494 0.53623 0.00000 0.00000 -1.41011 28 2 C 1S 0.00991 -0.00169 0.00000 0.00000 0.00693 29 2S 0.02150 0.00499 0.00000 0.00000 0.01997 30 2PX -0.80669 0.74642 0.00000 0.00000 -0.06395 31 2PY -0.11077 0.22914 0.00000 0.00000 0.73420 32 2PZ 0.00000 0.00000 -0.10468 -0.00795 0.00000 33 3S -0.17048 -0.11086 0.00000 0.00000 -0.00439 34 3PX 1.75769 -1.44937 0.00000 0.00000 0.26066 35 3PY 0.20800 -0.68783 0.00000 0.00000 -1.92618 36 3PZ 0.00000 0.00000 0.17316 -0.07481 0.00000 37 4S -2.39227 0.33924 0.00000 0.00000 -4.55979 38 4PX 0.60897 1.26103 0.00000 0.00000 1.14837 39 4PY 0.09494 0.47693 0.00000 0.00000 -3.20435 40 4PZ 0.00000 0.00000 -0.13904 -0.50486 0.00000 41 5S 0.68381 -0.10557 0.00000 0.00000 2.75857 42 5PX -0.09351 0.37018 0.00000 0.00000 -0.29978 43 5PY 0.22983 0.06987 0.00000 0.00000 0.73751 44 5PZ 0.00000 0.00000 0.00520 0.09799 0.00000 45 6D 0 0.12704 -0.05383 0.00000 0.00000 -0.35668 46 6D+1 0.00000 0.00000 -0.48747 -0.28107 0.00000 47 6D-1 0.00000 0.00000 -0.65992 0.77636 0.00000 48 6D+2 -0.42253 0.49721 0.00000 0.00000 -0.17812 49 6D-2 0.02340 0.12681 0.00000 0.00000 -0.43885 50 7D 0 0.04342 -0.06660 0.00000 0.00000 0.57367 51 7D+1 0.00000 0.00000 0.35723 0.33892 0.00000 52 7D-1 0.00000 0.00000 0.36991 -0.66533 0.00000 53 7D+2 1.29625 -1.29364 0.00000 0.00000 0.53358 54 7D-2 -0.08494 0.53623 0.00000 0.00000 1.41011 55 3 O 1S -0.00801 0.01386 0.00000 0.00000 0.01284 56 2S -0.01824 0.03118 0.00000 0.00000 0.02929 57 2PX -0.02009 -0.01043 0.00000 0.00000 -0.00517 58 2PY 0.02949 -0.04285 0.00000 0.00000 -0.00788 59 2PZ 0.00000 0.00000 -0.08968 0.04356 0.00000 60 3S 0.13696 -0.30402 0.00000 0.00000 -0.29507 61 3PX 0.14674 -0.21309 0.00000 0.00000 -0.08071 62 3PY 0.16466 -0.17209 0.00000 0.00000 -0.25703 63 3PZ 0.00000 0.00000 0.09347 -0.06694 0.00000 64 4S 1.44574 -0.70579 0.00000 0.00000 -0.75930 65 4PX 0.68897 -0.41993 0.00000 0.00000 -0.21946 66 4PY 0.34243 -0.23703 0.00000 0.00000 -0.14534 67 4PZ 0.00000 0.00000 0.09433 0.05223 0.00000 68 5S 0.52992 0.83383 0.00000 0.00000 -0.58546 69 5PX -0.03263 0.03850 0.00000 0.00000 -0.20479 70 5PY 0.18145 0.22920 0.00000 0.00000 -0.12362 71 5PZ 0.00000 0.00000 0.03551 0.00357 0.00000 72 6D 0 0.01507 0.00360 0.00000 0.00000 -0.01057 73 6D+1 0.00000 0.00000 0.01024 -0.01033 0.00000 74 6D-1 0.00000 0.00000 0.01057 -0.00193 0.00000 75 6D+2 0.02366 -0.00264 0.00000 0.00000 0.00606 76 6D-2 0.02144 -0.00054 0.00000 0.00000 0.00014 77 7D 0 0.06852 0.03377 0.00000 0.00000 -0.09774 78 7D+1 0.00000 0.00000 -0.10328 0.00327 0.00000 79 7D-1 0.00000 0.00000 -0.15577 0.14814 0.00000 80 7D+2 0.00907 0.14745 0.00000 0.00000 -0.07508 81 7D-2 0.12681 -0.03720 0.00000 0.00000 -0.09676 82 4 H 1S -0.48051 0.31614 0.00000 0.00000 -0.09378 83 2S -0.71802 0.61320 0.00000 0.00000 0.20911 84 3S 0.17066 -0.90568 0.00000 0.00000 -0.23783 85 4PX 0.22027 -0.29530 0.00000 0.00000 -0.00824 86 4PY 0.07791 -0.16420 0.00000 0.00000 -0.05880 87 4PZ 0.00000 0.00000 -0.07406 -0.01305 0.00000 88 5 O 1S 0.00801 0.01386 0.00000 0.00000 -0.01284 89 2S 0.01824 0.03118 0.00000 0.00000 -0.02929 90 2PX -0.02009 0.01043 0.00000 0.00000 -0.00517 91 2PY 0.02949 0.04285 0.00000 0.00000 -0.00788 92 2PZ 0.00000 0.00000 -0.08968 -0.04356 0.00000 93 3S -0.13696 -0.30402 0.00000 0.00000 0.29507 94 3PX 0.14674 0.21309 0.00000 0.00000 -0.08071 95 3PY 0.16466 0.17209 0.00000 0.00000 -0.25703 96 3PZ 0.00000 0.00000 0.09347 0.06694 0.00000 97 4S -1.44574 -0.70579 0.00000 0.00000 0.75930 98 4PX 0.68897 0.41993 0.00000 0.00000 -0.21946 99 4PY 0.34243 0.23703 0.00000 0.00000 -0.14534 100 4PZ 0.00000 0.00000 0.09433 -0.05223 0.00000 101 5S -0.52992 0.83383 0.00000 0.00000 0.58546 102 5PX -0.03263 -0.03850 0.00000 0.00000 -0.20479 103 5PY 0.18145 -0.22920 0.00000 0.00000 -0.12362 104 5PZ 0.00000 0.00000 0.03551 -0.00357 0.00000 105 6D 0 -0.01507 0.00360 0.00000 0.00000 0.01057 106 6D+1 0.00000 0.00000 -0.01024 -0.01033 0.00000 107 6D-1 0.00000 0.00000 -0.01057 -0.00193 0.00000 108 6D+2 -0.02366 -0.00264 0.00000 0.00000 -0.00606 109 6D-2 -0.02144 -0.00054 0.00000 0.00000 -0.00014 110 7D 0 -0.06852 0.03377 0.00000 0.00000 0.09774 111 7D+1 0.00000 0.00000 0.10328 0.00327 0.00000 112 7D-1 0.00000 0.00000 0.15577 0.14814 0.00000 113 7D+2 -0.00907 0.14745 0.00000 0.00000 0.07508 114 7D-2 -0.12681 -0.03720 0.00000 0.00000 0.09676 115 6 H 1S 0.48051 0.31614 0.00000 0.00000 0.09378 116 2S 0.71802 0.61320 0.00000 0.00000 -0.20911 117 3S -0.17066 -0.90568 0.00000 0.00000 0.23783 118 4PX 0.22027 0.29530 0.00000 0.00000 -0.00824 119 4PY 0.07791 0.16420 0.00000 0.00000 -0.05880 120 4PZ 0.00000 0.00000 -0.07406 0.01305 0.00000 96 97 98 99 100 (AG)--V (BU)--V (BU)--V (AG)--V (BU)--V Eigenvalues -- 3.55599 3.65211 3.91134 3.91287 4.28458 1 1 C 1S 0.02489 0.02266 0.00441 0.00923 0.01028 2 2S 0.05056 0.04576 -0.00376 0.01168 -0.00198 3 2PX -0.18516 -0.18493 -0.32052 -0.46773 0.38673 4 2PY -0.02532 -0.24362 -0.35140 -0.20137 -0.66019 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.54153 -0.76604 0.47780 0.14442 0.01818 7 3PX 0.44593 0.38430 1.33689 1.67163 -1.22158 8 3PY -0.18952 0.36895 1.17044 0.76144 1.80158 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.71639 2.87624 -0.37816 0.33705 1.68980 11 4PX -0.01359 0.65018 -0.02450 0.69268 0.40588 12 4PY 0.68470 0.01702 -0.03095 0.40005 0.39720 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.06778 -0.95281 0.78498 0.11552 -1.20492 15 5PX -0.05768 -0.10589 0.08560 0.09649 -0.06294 16 5PY -0.21167 0.19987 -0.13771 0.25990 0.35568 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.55523 0.76400 0.02652 0.17373 0.20570 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.02413 -0.13508 -0.53749 -0.70506 0.51780 22 6D-2 -0.61345 -0.34454 0.56413 0.31846 0.35100 23 7D 0 -0.17273 -0.88640 0.25517 -0.02270 -0.43576 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -1.04037 0.02553 -0.26829 0.47818 0.68907 27 7D-2 1.12747 0.75556 -0.15805 -0.25397 0.81173 28 2 C 1S 0.02489 -0.02266 -0.00441 0.00923 -0.01028 29 2S 0.05056 -0.04576 0.00376 0.01168 0.00198 30 2PX 0.18516 -0.18493 -0.32052 0.46773 0.38673 31 2PY 0.02532 -0.24362 -0.35140 0.20137 -0.66019 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.54153 0.76604 -0.47780 0.14442 -0.01818 34 3PX -0.44593 0.38430 1.33689 -1.67163 -1.22158 35 3PY 0.18952 0.36895 1.17044 -0.76144 1.80158 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.71639 -2.87624 0.37816 0.33705 -1.68980 38 4PX 0.01359 0.65018 -0.02450 -0.69268 0.40588 39 4PY -0.68470 0.01702 -0.03095 -0.40005 0.39720 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.06778 0.95281 -0.78498 0.11552 1.20492 42 5PX 0.05768 -0.10589 0.08560 -0.09649 -0.06294 43 5PY 0.21167 0.19987 -0.13771 -0.25990 0.35568 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.55523 -0.76400 -0.02652 0.17373 -0.20570 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.02413 0.13508 0.53749 -0.70506 -0.51780 49 6D-2 -0.61345 0.34454 -0.56413 0.31846 -0.35100 50 7D 0 -0.17273 0.88640 -0.25517 -0.02270 0.43576 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -1.04037 -0.02553 0.26829 0.47818 -0.68907 54 7D-2 1.12747 -0.75556 0.15805 -0.25397 -0.81173 55 3 O 1S -0.01115 0.00384 -0.01671 0.01019 -0.00570 56 2S -0.01171 -0.00004 -0.02734 0.01534 -0.01115 57 2PX 0.04459 -0.08513 0.20862 -0.11282 -0.05510 58 2PY 0.20426 -0.08974 0.17603 -0.17505 0.19788 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.15659 0.16417 0.01511 0.07852 0.06293 61 3PX -0.04702 0.08685 -0.01887 0.00181 0.14039 62 3PY -0.12840 0.16943 0.07987 -0.04529 -0.05429 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.96560 1.41573 0.89036 -1.13347 1.51469 65 4PX -0.25958 -0.00929 0.64579 -0.20261 0.09951 66 4PY 0.13659 0.26375 0.72909 -0.91203 0.87048 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.07457 0.17428 -0.09102 -0.30996 0.43770 69 5PX 0.00992 0.10113 -0.21427 -0.05557 0.08177 70 5PY -0.11886 0.07833 -0.20393 0.23408 -0.02918 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.02664 -0.01388 0.03523 -0.03178 0.00915 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.03116 -0.01388 0.01294 0.00079 0.00021 76 6D-2 -0.05253 0.03964 -0.04496 0.03872 -0.00468 77 7D 0 -0.27099 0.16823 -0.22064 0.17432 -0.05136 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.22618 0.12207 -0.12557 0.22548 -0.15211 81 7D-2 0.20016 -0.24450 0.48368 -0.27190 0.03902 82 4 H 1S 0.19611 -0.13127 -0.13711 0.07312 0.21478 83 2S 0.80821 0.39287 -1.10546 0.91131 1.35892 84 3S -0.28443 -0.24906 0.37211 0.00765 -0.49768 85 4PX -0.50558 0.24610 0.70620 -0.80012 -0.66977 86 4PY -0.26015 0.15358 -0.06835 0.13100 0.07398 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 O 1S -0.01115 -0.00384 0.01671 0.01019 0.00570 89 2S -0.01171 0.00004 0.02734 0.01534 0.01115 90 2PX -0.04459 -0.08513 0.20862 0.11282 -0.05510 91 2PY -0.20426 -0.08974 0.17603 0.17505 0.19788 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.15659 -0.16417 -0.01511 0.07852 -0.06293 94 3PX 0.04702 0.08685 -0.01887 -0.00181 0.14039 95 3PY 0.12840 0.16943 0.07987 0.04529 -0.05429 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S -0.96560 -1.41573 -0.89036 -1.13347 -1.51469 98 4PX 0.25958 -0.00929 0.64579 0.20261 0.09951 99 4PY -0.13659 0.26375 0.72909 0.91203 0.87048 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5S -0.07457 -0.17428 0.09102 -0.30996 -0.43770 102 5PX -0.00992 0.10113 -0.21427 0.05557 0.08177 103 5PY 0.11886 0.07833 -0.20393 -0.23408 -0.02918 104 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D 0 0.02664 0.01388 -0.03523 -0.03178 -0.00915 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.03116 0.01388 -0.01294 0.00079 -0.00021 109 6D-2 -0.05253 -0.03964 0.04496 0.03872 0.00468 110 7D 0 -0.27099 -0.16823 0.22064 0.17432 0.05136 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 -0.22618 -0.12207 0.12557 0.22548 0.15211 114 7D-2 0.20016 0.24450 -0.48368 -0.27190 -0.03902 115 6 H 1S 0.19611 0.13127 0.13711 0.07312 -0.21478 116 2S 0.80821 -0.39287 1.10546 0.91131 -1.35892 117 3S -0.28443 0.24906 -0.37211 0.00765 0.49768 118 4PX 0.50558 0.24610 0.70620 0.80012 -0.66977 119 4PY 0.26015 0.15358 -0.06835 -0.13100 0.07398 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 (AU)--V (BG)--V (BU)--V (AG)--V (AG)--V Eigenvalues -- 4.97423 4.97925 5.09786 5.16047 5.90676 1 1 C 1S 0.00000 0.00000 0.00426 -0.00468 0.05108 2 2S 0.00000 0.00000 0.00582 -0.00839 0.06657 3 2PX 0.00000 0.00000 0.06396 -0.02380 0.12435 4 2PY 0.00000 0.00000 -0.09303 0.04738 0.10357 5 2PZ 0.01932 -0.02855 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.15426 0.16322 -0.70894 7 3PX 0.00000 0.00000 -0.34710 0.02602 -1.06368 8 3PY 0.00000 0.00000 0.28847 -0.23548 -1.19816 9 3PZ -0.03142 0.05363 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.16456 -0.42573 -1.31247 11 4PX 0.00000 0.00000 -0.38876 -0.13082 -0.34409 12 4PY 0.00000 0.00000 1.08432 -0.08098 -0.45809 13 4PZ 0.07396 -0.25382 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 1.74278 -0.03327 0.13193 15 5PX 0.00000 0.00000 0.33275 0.01633 0.34307 16 5PY 0.00000 0.00000 -0.50291 -0.35619 0.22269 17 5PZ -0.15276 0.27476 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.06137 -0.04751 0.20713 19 6D+1 -0.05974 0.08218 0.00000 0.00000 0.00000 20 6D-1 -0.09449 0.08769 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.18621 -0.00318 0.22756 22 6D-2 0.00000 0.00000 -0.02720 0.09315 -0.35653 23 7D 0 0.00000 0.00000 -0.18263 0.10997 0.15056 24 7D+1 0.00630 -0.07258 0.00000 0.00000 0.00000 25 7D-1 0.03054 -0.01485 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.33668 0.96371 0.51614 27 7D-2 0.00000 0.00000 0.52004 -0.50278 -0.41495 28 2 C 1S 0.00000 0.00000 -0.00426 -0.00468 0.05108 29 2S 0.00000 0.00000 -0.00582 -0.00839 0.06657 30 2PX 0.00000 0.00000 0.06396 0.02380 -0.12435 31 2PY 0.00000 0.00000 -0.09303 -0.04738 -0.10357 32 2PZ 0.01932 0.02855 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.15426 0.16322 -0.70894 34 3PX 0.00000 0.00000 -0.34710 -0.02602 1.06368 35 3PY 0.00000 0.00000 0.28847 0.23548 1.19816 36 3PZ -0.03142 -0.05363 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 0.16456 -0.42573 -1.31247 38 4PX 0.00000 0.00000 -0.38876 0.13082 0.34409 39 4PY 0.00000 0.00000 1.08432 0.08098 0.45809 40 4PZ 0.07396 0.25382 0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 -1.74278 -0.03327 0.13193 42 5PX 0.00000 0.00000 0.33275 -0.01633 -0.34307 43 5PY 0.00000 0.00000 -0.50291 0.35619 -0.22269 44 5PZ -0.15276 -0.27476 0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00000 -0.06137 -0.04751 0.20713 46 6D+1 0.05974 0.08218 0.00000 0.00000 0.00000 47 6D-1 0.09449 0.08769 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 -0.18621 -0.00318 0.22756 49 6D-2 0.00000 0.00000 0.02720 0.09315 -0.35653 50 7D 0 0.00000 0.00000 0.18263 0.10997 0.15056 51 7D+1 -0.00630 -0.07258 0.00000 0.00000 0.00000 52 7D-1 -0.03054 -0.01485 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 -0.33668 0.96371 0.51614 54 7D-2 0.00000 0.00000 -0.52004 -0.50278 -0.41495 55 3 O 1S 0.00000 0.00000 -0.00225 -0.00241 -0.01310 56 2S 0.00000 0.00000 -0.00514 -0.00588 -0.01816 57 2PX 0.00000 0.00000 0.76607 -0.73604 -0.53409 58 2PY 0.00000 0.00000 -0.45266 0.51802 -0.73559 59 2PZ -0.90041 -0.89950 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.09174 0.11039 -0.08187 61 3PX 0.00000 0.00000 -0.96728 1.00370 0.91454 62 3PY 0.00000 0.00000 0.61613 -0.62944 1.25785 63 3PZ 1.10541 1.10847 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 0.40898 0.73030 2.44175 65 4PX 0.00000 0.00000 0.59319 -0.16127 0.38984 66 4PY 0.00000 0.00000 -0.25781 0.52335 0.50117 67 4PZ -0.70151 -0.74439 0.00000 0.00000 0.00000 68 5S 0.00000 0.00000 0.54411 0.05073 -0.22777 69 5PX 0.00000 0.00000 -0.12983 0.21615 0.09213 70 5PY 0.00000 0.00000 0.33049 -0.29899 0.14950 71 5PZ 0.37505 0.31398 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 -0.00223 -0.00581 0.03322 73 6D+1 -0.00444 -0.00664 0.00000 0.00000 0.00000 74 6D-1 -0.00350 -0.02067 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 -0.00032 0.02354 0.00643 76 6D-2 0.00000 0.00000 0.00099 0.03073 0.00542 77 7D 0 0.00000 0.00000 0.03166 0.02513 -0.30701 78 7D+1 0.00898 0.00858 0.00000 0.00000 0.00000 79 7D-1 0.01752 -0.00056 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 -0.04027 0.14079 -0.19694 81 7D-2 0.00000 0.00000 -0.08520 0.07169 0.51374 82 4 H 1S 0.00000 0.00000 0.06772 -0.10195 -0.09221 83 2S 0.00000 0.00000 0.59895 -0.44172 -0.55084 84 3S 0.00000 0.00000 0.05783 0.06163 0.28056 85 4PX 0.00000 0.00000 -0.20775 0.10332 0.25880 86 4PY 0.00000 0.00000 0.11716 0.14271 0.03110 87 4PZ -0.02104 -0.00246 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 0.00225 -0.00241 -0.01310 89 2S 0.00000 0.00000 0.00514 -0.00588 -0.01816 90 2PX 0.00000 0.00000 0.76607 0.73604 0.53409 91 2PY 0.00000 0.00000 -0.45266 -0.51802 0.73559 92 2PZ -0.90041 0.89950 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 -0.09174 0.11039 -0.08187 94 3PX 0.00000 0.00000 -0.96728 -1.00370 -0.91454 95 3PY 0.00000 0.00000 0.61613 0.62944 -1.25785 96 3PZ 1.10541 -1.10847 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 -0.40898 0.73030 2.44175 98 4PX 0.00000 0.00000 0.59319 0.16127 -0.38984 99 4PY 0.00000 0.00000 -0.25781 -0.52335 -0.50117 100 4PZ -0.70151 0.74439 0.00000 0.00000 0.00000 101 5S 0.00000 0.00000 -0.54411 0.05073 -0.22777 102 5PX 0.00000 0.00000 -0.12983 -0.21615 -0.09213 103 5PY 0.00000 0.00000 0.33049 0.29899 -0.14950 104 5PZ 0.37505 -0.31398 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00223 -0.00581 0.03322 106 6D+1 0.00444 -0.00664 0.00000 0.00000 0.00000 107 6D-1 0.00350 -0.02067 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00032 0.02354 0.00643 109 6D-2 0.00000 0.00000 -0.00099 0.03073 0.00542 110 7D 0 0.00000 0.00000 -0.03166 0.02513 -0.30701 111 7D+1 -0.00898 0.00858 0.00000 0.00000 0.00000 112 7D-1 -0.01752 -0.00056 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.04027 0.14079 -0.19694 114 7D-2 0.00000 0.00000 0.08520 0.07169 0.51374 115 6 H 1S 0.00000 0.00000 -0.06772 -0.10195 -0.09221 116 2S 0.00000 0.00000 -0.59895 -0.44172 -0.55084 117 3S 0.00000 0.00000 -0.05783 0.06163 0.28056 118 4PX 0.00000 0.00000 -0.20775 -0.10332 -0.25880 119 4PY 0.00000 0.00000 0.11716 -0.14271 -0.03110 120 4PZ -0.02104 0.00246 0.00000 0.00000 0.00000 106 107 108 109 110 (BU)--V (AU)--V (BG)--V (BU)--V (AG)--V Eigenvalues -- 5.96696 6.71527 6.75613 6.77060 6.80939 1 1 C 1S -0.04238 0.00000 0.00000 0.00137 -0.00337 2 2S -0.06193 0.00000 0.00000 -0.00259 -0.00401 3 2PX -0.02297 0.00000 0.00000 -0.04123 -0.02683 4 2PY -0.24463 0.00000 0.00000 -0.07571 -0.00727 5 2PZ 0.00000 -0.01736 -0.01552 0.00000 0.00000 6 3S 0.63196 0.00000 0.00000 0.05999 0.11652 7 3PX 0.64040 0.00000 0.00000 0.23982 0.22322 8 3PY 1.75175 0.00000 0.00000 0.38544 0.00737 9 3PZ 0.00000 0.04902 0.03925 0.00000 0.00000 10 4S 1.98636 0.00000 0.00000 -0.07927 0.29552 11 4PX 0.34545 0.00000 0.00000 0.15868 0.43725 12 4PY 0.79669 0.00000 0.00000 0.18647 0.48560 13 4PZ 0.00000 -0.00713 0.11234 0.00000 0.00000 14 5S -1.57882 0.00000 0.00000 0.88382 0.07810 15 5PX -0.25635 0.00000 0.00000 0.11818 0.00148 16 5PY 0.28700 0.00000 0.00000 -0.24522 -0.01507 17 5PZ 0.00000 -0.00679 -0.04551 0.00000 0.00000 18 6D 0 -0.14381 0.00000 0.00000 -0.01937 -0.01923 19 6D+1 0.00000 0.01449 -0.02208 0.00000 0.00000 20 6D-1 0.00000 -0.01676 0.02049 0.00000 0.00000 21 6D+2 -0.13205 0.00000 0.00000 -0.00345 -0.03795 22 6D-2 0.43838 0.00000 0.00000 0.03782 -0.03016 23 7D 0 -0.32904 0.00000 0.00000 0.11220 0.11707 24 7D+1 0.00000 -0.09515 0.14804 0.00000 0.00000 25 7D-1 0.00000 0.03579 -0.16702 0.00000 0.00000 26 7D+2 0.08657 0.00000 0.00000 -0.11558 -0.22693 27 7D-2 0.77176 0.00000 0.00000 0.22749 0.34636 28 2 C 1S 0.04238 0.00000 0.00000 -0.00137 -0.00337 29 2S 0.06193 0.00000 0.00000 0.00259 -0.00401 30 2PX -0.02297 0.00000 0.00000 -0.04123 0.02683 31 2PY -0.24463 0.00000 0.00000 -0.07571 0.00727 32 2PZ 0.00000 -0.01736 0.01552 0.00000 0.00000 33 3S -0.63196 0.00000 0.00000 -0.05999 0.11652 34 3PX 0.64040 0.00000 0.00000 0.23982 -0.22322 35 3PY 1.75175 0.00000 0.00000 0.38544 -0.00737 36 3PZ 0.00000 0.04902 -0.03925 0.00000 0.00000 37 4S -1.98636 0.00000 0.00000 0.07927 0.29552 38 4PX 0.34545 0.00000 0.00000 0.15868 -0.43725 39 4PY 0.79669 0.00000 0.00000 0.18647 -0.48560 40 4PZ 0.00000 -0.00713 -0.11234 0.00000 0.00000 41 5S 1.57882 0.00000 0.00000 -0.88382 0.07810 42 5PX -0.25635 0.00000 0.00000 0.11818 -0.00148 43 5PY 0.28700 0.00000 0.00000 -0.24522 0.01507 44 5PZ 0.00000 -0.00679 0.04551 0.00000 0.00000 45 6D 0 0.14381 0.00000 0.00000 0.01937 -0.01923 46 6D+1 0.00000 -0.01449 -0.02208 0.00000 0.00000 47 6D-1 0.00000 0.01676 0.02049 0.00000 0.00000 48 6D+2 0.13205 0.00000 0.00000 0.00345 -0.03795 49 6D-2 -0.43838 0.00000 0.00000 -0.03782 -0.03016 50 7D 0 0.32904 0.00000 0.00000 -0.11220 0.11707 51 7D+1 0.00000 0.09515 0.14804 0.00000 0.00000 52 7D-1 0.00000 -0.03579 -0.16702 0.00000 0.00000 53 7D+2 -0.08657 0.00000 0.00000 0.11558 -0.22693 54 7D-2 -0.77176 0.00000 0.00000 -0.22749 0.34636 55 3 O 1S -0.01613 0.00000 0.00000 -0.00410 0.00175 56 2S -0.02328 0.00000 0.00000 -0.00599 0.00262 57 2PX -0.45394 0.00000 0.00000 -0.04865 0.02659 58 2PY -0.77965 0.00000 0.00000 -0.07375 0.03150 59 2PZ 0.00000 -0.00214 0.00896 0.00000 0.00000 60 3S -0.03671 0.00000 0.00000 0.02961 -0.02057 61 3PX 0.80849 0.00000 0.00000 0.11359 -0.06471 62 3PY 1.38831 0.00000 0.00000 0.17172 -0.08309 63 3PZ 0.00000 0.00421 -0.01812 0.00000 0.00000 64 4S 2.89635 0.00000 0.00000 0.46451 -0.61719 65 4PX 0.37986 0.00000 0.00000 0.08657 -0.10442 66 4PY 0.72507 0.00000 0.00000 0.14089 -0.14407 67 4PZ 0.00000 0.00058 0.01501 0.00000 0.00000 68 5S 0.08852 0.00000 0.00000 0.05362 -0.24009 69 5PX 0.17719 0.00000 0.00000 -0.02541 -0.04480 70 5PY 0.17802 0.00000 0.00000 0.02727 -0.04544 71 5PZ 0.00000 0.01082 -0.00617 0.00000 0.00000 72 6D 0 0.08601 0.00000 0.00000 -0.67902 0.67606 73 6D+1 0.00000 0.67786 0.67272 0.00000 0.00000 74 6D-1 0.00000 -0.42425 -0.43818 0.00000 0.00000 75 6D+2 -0.00797 0.00000 0.00000 0.18131 -0.22542 76 6D-2 -0.00974 0.00000 0.00000 -0.38120 0.37544 77 7D 0 -0.32645 0.00000 0.00000 0.31645 -0.36373 78 7D+1 0.00000 -0.33774 -0.35527 0.00000 0.00000 79 7D-1 0.00000 0.21149 0.22884 0.00000 0.00000 80 7D+2 -0.25291 0.00000 0.00000 -0.13023 0.13403 81 7D-2 0.51020 0.00000 0.00000 0.27640 -0.23607 82 4 H 1S -0.03445 0.00000 0.00000 -0.02893 -0.01885 83 2S 0.26738 0.00000 0.00000 -0.27621 0.51574 84 3S -0.03700 0.00000 0.00000 0.01041 -0.02120 85 4PX -0.00507 0.00000 0.00000 0.09206 -0.13544 86 4PY 0.06985 0.00000 0.00000 0.04747 -0.06816 87 4PZ 0.00000 -0.04950 -0.04915 0.00000 0.00000 88 5 O 1S 0.01613 0.00000 0.00000 0.00410 0.00175 89 2S 0.02328 0.00000 0.00000 0.00599 0.00262 90 2PX -0.45394 0.00000 0.00000 -0.04865 -0.02659 91 2PY -0.77965 0.00000 0.00000 -0.07375 -0.03150 92 2PZ 0.00000 -0.00214 -0.00896 0.00000 0.00000 93 3S 0.03671 0.00000 0.00000 -0.02961 -0.02057 94 3PX 0.80849 0.00000 0.00000 0.11359 0.06471 95 3PY 1.38831 0.00000 0.00000 0.17172 0.08309 96 3PZ 0.00000 0.00421 0.01812 0.00000 0.00000 97 4S -2.89635 0.00000 0.00000 -0.46451 -0.61719 98 4PX 0.37986 0.00000 0.00000 0.08657 0.10442 99 4PY 0.72507 0.00000 0.00000 0.14089 0.14407 100 4PZ 0.00000 0.00058 -0.01501 0.00000 0.00000 101 5S -0.08852 0.00000 0.00000 -0.05362 -0.24009 102 5PX 0.17719 0.00000 0.00000 -0.02541 0.04480 103 5PY 0.17802 0.00000 0.00000 0.02727 0.04544 104 5PZ 0.00000 0.01082 0.00617 0.00000 0.00000 105 6D 0 -0.08601 0.00000 0.00000 0.67902 0.67606 106 6D+1 0.00000 -0.67786 0.67272 0.00000 0.00000 107 6D-1 0.00000 0.42425 -0.43818 0.00000 0.00000 108 6D+2 0.00797 0.00000 0.00000 -0.18131 -0.22542 109 6D-2 0.00974 0.00000 0.00000 0.38120 0.37544 110 7D 0 0.32645 0.00000 0.00000 -0.31645 -0.36373 111 7D+1 0.00000 0.33774 -0.35527 0.00000 0.00000 112 7D-1 0.00000 -0.21149 0.22884 0.00000 0.00000 113 7D+2 0.25291 0.00000 0.00000 0.13023 0.13403 114 7D-2 -0.51020 0.00000 0.00000 -0.27640 -0.23607 115 6 H 1S 0.03445 0.00000 0.00000 0.02893 -0.01885 116 2S -0.26738 0.00000 0.00000 0.27621 0.51574 117 3S 0.03700 0.00000 0.00000 -0.01041 -0.02120 118 4PX -0.00507 0.00000 0.00000 0.09206 0.13544 119 4PY 0.06985 0.00000 0.00000 0.04747 0.06816 120 4PZ 0.00000 -0.04950 0.04915 0.00000 0.00000 111 112 113 114 115 (BG)--V (AU)--V (BU)--V (BU)--V (AG)--V Eigenvalues -- 6.92685 6.97723 7.11662 7.15121 7.15976 1 1 C 1S 0.00000 0.00000 0.00092 0.00108 0.00103 2 2S 0.00000 0.00000 -0.00566 -0.02592 -0.02811 3 2PX 0.00000 0.00000 0.06142 0.01062 0.02320 4 2PY 0.00000 0.00000 0.00149 0.06840 0.01601 5 2PZ 0.01268 -0.02248 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00922 0.50756 0.52910 7 3PX 0.00000 0.00000 -0.06410 0.27741 0.29409 8 3PY 0.00000 0.00000 0.17290 0.26448 0.48667 9 3PZ -0.14902 0.19854 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 1.04694 2.15601 1.67344 11 4PX 0.00000 0.00000 0.33937 0.55637 0.63446 12 4PY 0.00000 0.00000 0.38631 0.34432 0.70168 13 4PZ -0.13811 0.13992 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -0.23229 0.76067 0.19355 15 5PX 0.00000 0.00000 -0.00346 0.15495 0.19344 16 5PY 0.00000 0.00000 0.14461 -0.01289 0.18943 17 5PZ 0.04621 -0.03435 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.01695 0.03350 0.04164 19 6D+1 -0.01317 -0.00386 0.00000 0.00000 0.00000 20 6D-1 -0.01735 0.00923 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00071 0.02711 0.02982 22 6D-2 0.00000 0.00000 0.00968 -0.05654 -0.04222 23 7D 0 0.00000 0.00000 -0.17169 -0.16101 -0.19861 24 7D+1 -0.09050 0.24561 0.00000 0.00000 0.00000 25 7D-1 -0.19113 0.25844 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.56040 -0.26907 0.02663 27 7D-2 0.00000 0.00000 0.47229 -0.02304 0.20448 28 2 C 1S 0.00000 0.00000 -0.00092 -0.00108 0.00103 29 2S 0.00000 0.00000 0.00566 0.02592 -0.02811 30 2PX 0.00000 0.00000 0.06142 0.01062 -0.02320 31 2PY 0.00000 0.00000 0.00149 0.06840 -0.01601 32 2PZ -0.01268 -0.02248 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 -0.00922 -0.50756 0.52910 34 3PX 0.00000 0.00000 -0.06410 0.27741 -0.29409 35 3PY 0.00000 0.00000 0.17290 0.26448 -0.48667 36 3PZ 0.14902 0.19854 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 -1.04694 -2.15601 1.67344 38 4PX 0.00000 0.00000 0.33937 0.55637 -0.63446 39 4PY 0.00000 0.00000 0.38631 0.34432 -0.70168 40 4PZ 0.13811 0.13992 0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 0.23229 -0.76067 0.19355 42 5PX 0.00000 0.00000 -0.00346 0.15495 -0.19344 43 5PY 0.00000 0.00000 0.14461 -0.01289 -0.18943 44 5PZ -0.04621 -0.03435 0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00000 -0.01695 -0.03350 0.04164 46 6D+1 -0.01317 0.00386 0.00000 0.00000 0.00000 47 6D-1 -0.01735 -0.00923 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 -0.00071 -0.02711 0.02982 49 6D-2 0.00000 0.00000 -0.00968 0.05654 -0.04222 50 7D 0 0.00000 0.00000 0.17169 0.16101 -0.19861 51 7D+1 -0.09050 -0.24561 0.00000 0.00000 0.00000 52 7D-1 -0.19113 -0.25844 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 -0.56040 0.26907 0.02663 54 7D-2 0.00000 0.00000 -0.47229 0.02304 0.20448 55 3 O 1S 0.00000 0.00000 0.00237 0.00803 -0.00768 56 2S 0.00000 0.00000 0.00414 0.01375 -0.01329 57 2PX 0.00000 0.00000 -0.00529 -0.00382 0.02692 58 2PY 0.00000 0.00000 -0.01034 0.00883 0.02647 59 2PZ -0.02835 -0.00549 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 -0.07561 -0.23614 0.24781 61 3PX 0.00000 0.00000 0.01193 -0.00652 -0.04760 62 3PY 0.00000 0.00000 0.02206 -0.03770 -0.03827 63 3PZ 0.05073 0.01050 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 0.82810 1.33412 -1.62812 65 4PX 0.00000 0.00000 -0.18114 0.65257 -0.48352 66 4PY 0.00000 0.00000 0.66239 0.78434 -0.97500 67 4PZ -0.28063 -0.34860 0.00000 0.00000 0.00000 68 5S 0.00000 0.00000 0.59971 1.18704 -1.04895 69 5PX 0.00000 0.00000 0.14526 0.04394 -0.15046 70 5PY 0.00000 0.00000 0.07306 0.23747 -0.11471 71 5PZ 0.01696 0.03893 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.12567 0.42020 -0.45468 73 6D+1 0.44848 0.43760 0.00000 0.00000 0.00000 74 6D-1 0.68720 0.70009 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.80917 0.08020 -0.43129 76 6D-2 0.00000 0.00000 0.15840 -0.72147 0.55986 77 7D 0 0.00000 0.00000 -0.11574 -0.36355 0.40777 78 7D+1 -0.30329 -0.31463 0.00000 0.00000 0.00000 79 7D-1 -0.46032 -0.51002 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 -0.66401 -0.07106 0.37789 81 7D-2 0.00000 0.00000 -0.11335 0.61460 -0.51314 82 4 H 1S 0.00000 0.00000 0.07687 -0.02609 -0.00120 83 2S 0.00000 0.00000 0.44030 -0.01613 -0.13934 84 3S 0.00000 0.00000 -0.21111 -0.01982 0.25230 85 4PX 0.00000 0.00000 -0.11355 -0.00084 0.02966 86 4PY 0.00000 0.00000 0.11352 -0.06077 0.00248 87 4PZ -0.00140 0.05667 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 -0.00237 -0.00803 -0.00768 89 2S 0.00000 0.00000 -0.00414 -0.01375 -0.01329 90 2PX 0.00000 0.00000 -0.00529 -0.00382 -0.02692 91 2PY 0.00000 0.00000 -0.01034 0.00883 -0.02647 92 2PZ 0.02835 -0.00549 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.07561 0.23614 0.24781 94 3PX 0.00000 0.00000 0.01193 -0.00652 0.04760 95 3PY 0.00000 0.00000 0.02206 -0.03770 0.03827 96 3PZ -0.05073 0.01050 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 -0.82810 -1.33412 -1.62812 98 4PX 0.00000 0.00000 -0.18114 0.65257 0.48352 99 4PY 0.00000 0.00000 0.66239 0.78434 0.97500 100 4PZ 0.28063 -0.34860 0.00000 0.00000 0.00000 101 5S 0.00000 0.00000 -0.59971 -1.18704 -1.04895 102 5PX 0.00000 0.00000 0.14526 0.04394 0.15046 103 5PY 0.00000 0.00000 0.07306 0.23747 0.11471 104 5PZ -0.01696 0.03893 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00000 -0.12567 -0.42020 -0.45468 106 6D+1 0.44848 -0.43760 0.00000 0.00000 0.00000 107 6D-1 0.68720 -0.70009 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 -0.80917 -0.08020 -0.43129 109 6D-2 0.00000 0.00000 -0.15840 0.72147 0.55986 110 7D 0 0.00000 0.00000 0.11574 0.36355 0.40777 111 7D+1 -0.30329 0.31463 0.00000 0.00000 0.00000 112 7D-1 -0.46032 0.51002 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.66401 0.07106 0.37789 114 7D-2 0.00000 0.00000 0.11335 -0.61460 -0.51314 115 6 H 1S 0.00000 0.00000 -0.07687 0.02609 -0.00120 116 2S 0.00000 0.00000 -0.44030 0.01613 -0.13934 117 3S 0.00000 0.00000 0.21111 0.01982 0.25230 118 4PX 0.00000 0.00000 -0.11355 -0.00084 -0.02966 119 4PY 0.00000 0.00000 0.11352 -0.06077 -0.00248 120 4PZ 0.00140 0.05667 0.00000 0.00000 0.00000 116 117 118 119 120 (AG)--V (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 7.21592 23.90152 24.01857 49.88643 49.92312 1 1 C 1S -0.00634 -1.44222 -1.44499 -0.00214 0.00268 2 2S -0.00081 1.59101 1.60225 0.00280 -0.00366 3 2PX -0.03326 0.01627 -0.00461 0.00714 -0.01175 4 2PY -0.00166 -0.00208 0.04876 0.02273 -0.00660 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.09413 -0.61333 -0.75194 0.01524 -0.03215 7 3PX 0.16267 -0.13880 -0.12363 -0.00938 0.03019 8 3PY -0.31526 -0.23616 -0.32130 -0.06571 -0.01089 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.39679 -0.75097 -0.45174 0.49080 -0.28163 11 4PX 0.42897 -0.20257 -0.26531 0.14819 -0.30912 12 4PY -0.09182 -0.10107 -0.37152 -0.07366 -0.23460 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.03303 -0.03609 0.03208 -0.42019 0.03847 15 5PX 0.15814 -0.04446 -0.13530 -0.05367 -0.02007 16 5PY 0.19597 0.00414 -0.14058 0.07614 -0.02045 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00597 0.04618 0.05806 0.00974 -0.01283 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.03869 0.00856 0.02207 0.00777 -0.00303 22 6D-2 0.02892 -0.05452 -0.04755 -0.01575 0.01124 23 7D 0 0.02725 0.15128 0.08531 -0.03530 0.03530 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 1.21696 0.04516 -0.13420 -0.02135 -0.12070 27 7D-2 -0.22322 -0.05119 -0.18195 -0.05191 0.04371 28 2 C 1S -0.00634 1.44222 -1.44499 0.00214 0.00268 29 2S -0.00081 -1.59101 1.60225 -0.00280 -0.00366 30 2PX 0.03326 0.01627 0.00461 0.00714 0.01175 31 2PY 0.00166 -0.00208 -0.04876 0.02273 0.00660 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.09413 0.61333 -0.75194 -0.01524 -0.03215 34 3PX -0.16267 -0.13880 0.12363 -0.00938 -0.03019 35 3PY 0.31526 -0.23616 0.32130 -0.06571 0.01089 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.39679 0.75097 -0.45174 -0.49080 -0.28163 38 4PX -0.42897 -0.20257 0.26531 0.14819 0.30912 39 4PY 0.09182 -0.10107 0.37152 -0.07366 0.23460 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.03303 0.03609 0.03208 0.42019 0.03847 42 5PX -0.15814 -0.04446 0.13530 -0.05367 0.02007 43 5PY -0.19597 0.00414 0.14058 0.07614 0.02045 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00597 -0.04618 0.05806 -0.00974 -0.01283 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.03869 -0.00856 0.02207 -0.00777 -0.00303 49 6D-2 0.02892 0.05452 -0.04755 0.01575 0.01124 50 7D 0 0.02725 -0.15128 0.08531 0.03530 0.03530 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 1.21696 -0.04516 -0.13420 0.02135 -0.12070 54 7D-2 -0.22322 0.05119 -0.18195 0.05191 0.04371 55 3 O 1S -0.00239 0.00319 -0.00386 -1.58901 -1.58926 56 2S -0.00419 -0.00100 0.00109 1.65749 1.65919 57 2PX -0.06397 0.03179 -0.03389 0.00394 0.00683 58 2PY 0.00576 0.04866 -0.05659 0.01073 0.00614 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.07103 0.08549 -0.09338 -0.24105 -0.26301 61 3PX 0.14572 -0.08575 0.09393 -0.01716 -0.02739 62 3PY 0.02237 -0.13188 0.15820 -0.04273 -0.02916 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.52607 -0.81435 0.94605 0.33937 0.46617 65 4PX 0.71627 -0.25999 0.18528 0.04562 0.02877 66 4PY -0.17777 -0.38416 0.47497 0.09902 0.15462 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.12767 -0.15056 0.14484 -0.06148 0.07334 69 5PX -0.08084 0.03652 0.02792 -0.00282 0.03645 70 5PY 0.09154 0.00324 -0.11504 0.01221 0.00177 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.04281 -0.01300 0.00550 0.00641 0.00564 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.68429 -0.00275 0.01417 0.00300 0.00656 76 6D-2 -0.48954 0.01076 -0.00814 -0.00568 -0.00401 77 7D 0 -0.03191 0.11608 -0.10448 -0.01294 -0.01569 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.65373 0.06038 -0.11390 -0.00203 -0.02475 81 7D-2 0.46200 -0.15388 0.15441 0.00593 0.00217 82 4 H 1S -0.08793 0.02150 -0.00424 0.00158 0.01521 83 2S -0.49847 -0.20472 0.26686 0.03515 0.06446 84 3S 0.43762 0.10392 -0.21934 -0.04223 -0.14017 85 4PX 0.08337 0.10064 -0.11976 -0.01316 -0.03216 86 4PY 0.00253 0.01293 0.01502 -0.01728 -0.02522 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 O 1S -0.00239 -0.00319 -0.00386 1.58901 -1.58926 89 2S -0.00419 0.00100 0.00109 -1.65749 1.65919 90 2PX 0.06397 0.03179 0.03389 0.00394 -0.00683 91 2PY -0.00576 0.04866 0.05659 0.01073 -0.00614 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.07103 -0.08549 -0.09338 0.24105 -0.26301 94 3PX -0.14572 -0.08575 -0.09393 -0.01716 0.02739 95 3PY -0.02237 -0.13188 -0.15820 -0.04273 0.02916 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S 0.52607 0.81435 0.94605 -0.33937 0.46617 98 4PX -0.71627 -0.25999 -0.18528 0.04562 -0.02877 99 4PY 0.17777 -0.38416 -0.47497 0.09902 -0.15462 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5S -0.12767 0.15056 0.14484 0.06148 0.07334 102 5PX 0.08084 0.03652 -0.02792 -0.00282 -0.03645 103 5PY -0.09154 0.00324 0.11504 0.01221 -0.00177 104 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D 0 0.04281 0.01300 0.00550 -0.00641 0.00564 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 -0.68429 0.00275 0.01417 -0.00300 0.00656 109 6D-2 -0.48954 -0.01076 -0.00814 0.00568 -0.00401 110 7D 0 -0.03191 -0.11608 -0.10448 0.01294 -0.01569 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.65373 -0.06038 -0.11390 0.00203 -0.02475 114 7D-2 0.46200 0.15388 0.15441 -0.00593 0.00217 115 6 H 1S -0.08793 -0.02150 -0.00424 -0.00158 0.01521 116 2S -0.49847 0.20472 0.26686 -0.03515 0.06446 117 3S 0.43762 -0.10392 -0.21934 0.04223 -0.14017 118 4PX -0.08337 0.10064 0.11976 -0.01316 0.03216 119 4PY -0.00253 0.01293 -0.01502 -0.01728 0.02522 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 0.65970 2 2S 0.56179 0.49187 3 2PX 0.00142 0.00224 0.09362 4 2PY 0.00051 0.00144 0.00327 0.09210 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.05476 6 3S -0.08715 -0.15359 -0.00376 -0.00343 0.00000 7 3PX 0.00287 0.00307 0.12807 0.00057 0.00000 8 3PY 0.00770 0.00953 -0.00029 0.12936 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08232 10 4S -0.05301 -0.08698 -0.02922 -0.04049 0.00000 11 4PX 0.00960 0.01168 0.05923 -0.01469 0.00000 12 4PY 0.00630 0.00694 -0.00462 0.05008 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.05351 14 5S -0.00755 -0.01389 0.00563 -0.00793 0.00000 15 5PX 0.00469 0.00509 0.00774 -0.00220 0.00000 16 5PY 0.00364 0.00514 -0.00510 0.00402 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00606 18 6D 0 0.00117 0.00269 -0.00140 -0.00226 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00350 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00440 21 6D+2 0.00014 0.00043 -0.00552 -0.00119 0.00000 22 6D-2 -0.00005 -0.00074 0.00283 0.00887 0.00000 23 7D 0 -0.00236 -0.00213 -0.00164 -0.00073 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00496 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00510 26 7D+2 0.00299 0.00397 -0.00505 0.00398 0.00000 27 7D-2 0.00043 -0.00073 0.00144 0.00887 0.00000 28 2 C 1S 0.00420 0.00641 -0.00798 0.01422 0.00000 29 2S 0.00641 0.00989 -0.01284 0.02272 0.00000 30 2PX 0.00798 0.01284 -0.01205 0.02697 0.00000 31 2PY -0.01422 -0.02272 0.02697 -0.04905 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.01273 33 3S -0.01526 -0.02459 0.03814 -0.06339 0.00000 34 3PX 0.01283 0.02013 -0.01795 0.03994 0.00000 35 3PY -0.02330 -0.03593 0.04114 -0.07094 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.02023 37 4S -0.01342 -0.01886 0.03532 -0.03902 0.00000 38 4PX 0.00593 0.01003 -0.01676 0.02633 0.00000 39 4PY -0.01376 -0.01944 0.02317 -0.03052 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.01143 41 5S 0.00346 0.00843 -0.00676 0.00772 0.00000 42 5PX -0.00299 -0.00391 -0.00155 0.00025 0.00000 43 5PY -0.00192 -0.00092 0.00045 0.00082 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00013 45 6D 0 0.00043 0.00073 -0.00039 0.00059 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00071 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00140 48 6D+2 0.00153 0.00255 -0.00327 0.00371 0.00000 49 6D-2 0.00196 0.00317 -0.00040 0.00521 0.00000 50 7D 0 0.00169 0.00207 0.00092 0.00098 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00137 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00523 53 7D+2 0.00631 0.00848 -0.01046 0.00792 0.00000 54 7D-2 0.00551 0.00741 0.00057 0.00789 0.00000 55 3 O 1S -0.00085 -0.00132 -0.00034 -0.00267 0.00000 56 2S -0.00139 -0.00216 -0.00061 -0.00426 0.00000 57 2PX -0.00577 -0.00958 0.00236 -0.01287 0.00000 58 2PY 0.00817 0.01325 -0.00574 0.02191 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00122 60 3S 0.00439 0.00681 0.00242 0.01325 0.00000 61 3PX -0.00858 -0.01418 0.00318 -0.01890 0.00000 62 3PY 0.01130 0.01859 -0.00732 0.03146 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00186 64 4S -0.00059 0.00013 0.00158 0.00742 0.00000 65 4PX -0.00861 -0.01485 0.00410 -0.02418 0.00000 66 4PY 0.00894 0.01537 -0.00847 0.02896 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00075 68 5S -0.00082 -0.00144 -0.00023 -0.00034 0.00000 69 5PX -0.00516 -0.00777 0.00667 -0.01237 0.00000 70 5PY 0.00547 0.00754 -0.00555 0.01221 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00452 72 6D 0 -0.00001 -0.00006 0.00013 -0.00023 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00007 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00028 75 6D+2 -0.00005 -0.00005 -0.00022 0.00028 0.00000 76 6D-2 0.00021 0.00033 -0.00021 0.00071 0.00000 77 7D 0 -0.00023 -0.00024 0.00034 -0.00008 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00077 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00089 80 7D+2 0.00059 0.00051 -0.00157 0.00130 0.00000 81 7D-2 0.00015 0.00022 -0.00017 0.00056 0.00000 82 4 H 1S 0.00564 0.00932 -0.00997 0.01674 0.00000 83 2S 0.00818 0.01400 -0.01443 0.02763 0.00000 84 3S 0.00926 0.01383 -0.02081 0.02543 0.00000 85 4PX 0.00009 -0.00007 -0.00060 -0.00017 0.00000 86 4PY -0.00087 -0.00111 0.00126 -0.00228 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00093 88 5 O 1S 0.00354 0.00484 -0.00788 -0.01183 0.00000 89 2S 0.00547 0.00741 -0.01272 -0.01906 0.00000 90 2PX 0.01407 0.02217 -0.01287 -0.05097 0.00000 91 2PY 0.02210 0.03488 -0.04924 -0.05688 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.07593 93 3S -0.01206 -0.01664 0.03719 0.05537 0.00000 94 3PX 0.02174 0.03294 -0.01785 -0.07306 0.00000 95 3PY 0.03432 0.05195 -0.07065 -0.08013 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.11239 97 4S -0.00587 0.00542 0.00026 0.00038 0.00000 98 4PX 0.01456 0.01941 -0.01302 -0.04329 0.00000 99 4PY 0.02627 0.03470 -0.03999 -0.04912 0.00000 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.09178 101 5S 0.01052 0.01686 -0.01597 -0.01744 0.00000 102 5PX -0.00194 -0.00222 -0.01209 0.00276 0.00000 103 5PY -0.00466 -0.00539 0.00465 -0.01042 0.00000 104 5PZ 0.00000 0.00000 0.00000 0.00000 0.00477 105 6D 0 0.00064 0.00113 -0.00139 -0.00210 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00140 107 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00220 108 6D+2 0.00043 0.00078 -0.00267 -0.00055 0.00000 109 6D-2 -0.00112 -0.00189 0.00155 0.00397 0.00000 110 7D 0 0.00338 0.00382 -0.00171 -0.00272 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00600 112 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00968 113 7D+2 0.00274 0.00316 -0.00681 0.00187 0.00000 114 7D-2 -0.00492 -0.00565 0.00102 0.00591 0.00000 115 6 H 1S -0.02134 -0.03358 -0.07325 0.00158 0.00000 116 2S -0.03397 -0.04964 -0.10666 0.00249 0.00000 117 3S 0.00685 0.00760 -0.03410 0.01140 0.00000 118 4PX -0.00687 -0.00912 -0.00990 -0.00122 0.00000 119 4PY -0.00007 -0.00010 0.00009 0.00344 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00345 6 7 8 9 10 6 3S 0.48010 7 3PX -0.00040 0.17575 8 3PY -0.01446 -0.00554 0.18305 9 3PZ 0.00000 0.00000 0.00000 0.12379 10 4S 0.25595 -0.03338 -0.05629 0.00000 0.19197 11 4PX -0.01937 0.08276 -0.02164 0.00000 -0.00805 12 4PY -0.00772 -0.00784 0.07268 0.00000 -0.01664 13 4PZ 0.00000 0.00000 0.00000 0.08043 0.00000 14 5S 0.04335 0.00563 -0.01305 0.00000 0.01612 15 5PX -0.00722 0.01008 -0.00358 0.00000 -0.00506 16 5PY -0.01250 -0.00681 0.00612 0.00000 -0.00391 17 5PZ 0.00000 0.00000 0.00000 0.00908 0.00000 18 6D 0 -0.01013 -0.00185 -0.00271 0.00000 -0.00297 19 6D+1 0.00000 0.00000 0.00000 0.00526 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00656 0.00000 21 6D+2 -0.00203 -0.00769 -0.00124 0.00000 -0.00056 22 6D-2 0.00433 0.00332 0.01200 0.00000 -0.00390 23 7D 0 0.00104 -0.00228 -0.00092 0.00000 0.00191 24 7D+1 0.00000 0.00000 0.00000 0.00746 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00753 0.00000 26 7D+2 -0.00904 -0.00767 0.00594 0.00000 -0.01252 27 7D-2 0.00672 0.00134 0.01222 0.00000 -0.00124 28 2 C 1S -0.01526 -0.01283 0.02330 0.00000 -0.01342 29 2S -0.02459 -0.02013 0.03593 0.00000 -0.01886 30 2PX -0.03814 -0.01795 0.04114 0.00000 -0.03532 31 2PY 0.06339 0.03994 -0.07094 0.00000 0.03902 32 2PZ 0.00000 0.00000 0.00000 0.02023 0.00000 33 3S 0.06577 0.05786 -0.09644 0.00000 0.04278 34 3PX -0.05786 -0.02671 0.06072 0.00000 -0.05175 35 3PY 0.09644 0.06072 -0.10324 0.00000 0.05799 36 3PZ 0.00000 0.00000 0.00000 0.03206 0.00000 37 4S 0.04278 0.05175 -0.05799 0.00000 0.02774 38 4PX -0.03161 -0.02439 0.03838 0.00000 -0.03296 39 4PY 0.04646 0.03311 -0.04562 0.00000 0.02498 40 4PZ 0.00000 0.00000 0.00000 0.01826 0.00000 41 5S -0.03155 -0.00717 0.01224 0.00000 -0.00888 42 5PX 0.00810 -0.00230 0.00028 0.00000 0.00125 43 5PY -0.00357 0.00123 0.00114 0.00000 -0.00324 44 5PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 45 6D 0 -0.00217 -0.00061 0.00105 0.00000 -0.00124 46 6D+1 0.00000 0.00000 0.00000 -0.00113 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00201 0.00000 48 6D+2 -0.00777 -0.00464 0.00537 0.00000 -0.00805 49 6D-2 -0.00899 -0.00081 0.00722 0.00000 -0.00723 50 7D 0 -0.00400 0.00124 0.00142 0.00000 -0.00273 51 7D+1 0.00000 0.00000 0.00000 -0.00216 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00773 0.00000 53 7D+2 -0.01963 -0.01487 0.01131 0.00000 -0.02014 54 7D-2 -0.01652 0.00050 0.01111 0.00000 -0.01244 55 3 O 1S 0.00361 -0.00090 -0.00180 0.00000 -0.00299 56 2S 0.00572 -0.00129 -0.00373 0.00000 -0.00257 57 2PX 0.02900 0.00335 -0.01685 0.00000 0.05158 58 2PY -0.03807 -0.00857 0.02816 0.00000 -0.04130 59 2PZ 0.00000 0.00000 0.00000 0.00343 0.00000 60 3S -0.01723 0.00378 0.01504 0.00000 -0.00040 61 3PX 0.04271 0.00454 -0.02476 0.00000 0.07526 62 3PY -0.05420 -0.01102 0.04031 0.00000 -0.05967 63 3PZ 0.00000 0.00000 0.00000 0.00516 0.00000 64 4S -0.00303 0.00227 0.00792 0.00000 -0.00319 65 4PX 0.04616 0.00593 -0.03249 0.00000 0.06948 66 4PY -0.04705 -0.01269 0.03805 0.00000 -0.05662 67 4PZ 0.00000 0.00000 0.00000 0.00306 0.00000 68 5S 0.00410 -0.00079 -0.00037 0.00000 -0.00272 69 5PX 0.02102 0.00963 -0.01746 0.00000 0.02427 70 5PY -0.01775 -0.00834 0.01745 0.00000 -0.01678 71 5PZ 0.00000 0.00000 0.00000 -0.00668 0.00000 72 6D 0 0.00031 0.00019 -0.00027 0.00000 0.00004 73 6D+1 0.00000 0.00000 0.00000 0.00014 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00047 0.00000 75 6D+2 0.00000 -0.00034 0.00055 0.00000 0.00037 76 6D-2 -0.00092 -0.00032 0.00095 0.00000 -0.00008 77 7D 0 0.00028 0.00046 -0.00002 0.00000 0.00009 78 7D+1 0.00000 0.00000 0.00000 0.00129 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00154 0.00000 80 7D+2 -0.00014 -0.00232 0.00229 0.00000 0.00144 81 7D-2 -0.00061 -0.00027 0.00073 0.00000 0.00063 82 4 H 1S -0.02969 -0.01407 0.02448 0.00000 -0.03409 83 2S -0.04564 -0.02040 0.04048 0.00000 -0.05115 84 3S -0.03731 -0.02993 0.03680 0.00000 -0.04198 85 4PX 0.00120 -0.00092 -0.00024 0.00000 0.00194 86 4PY 0.00225 0.00181 -0.00333 0.00000 0.00099 87 4PZ 0.00000 0.00000 0.00000 0.00147 0.00000 88 5 O 1S -0.00723 -0.00784 -0.01192 0.00000 0.03848 89 2S -0.01112 -0.01237 -0.01887 0.00000 0.05363 90 2PX -0.06592 -0.01953 -0.07224 0.00000 -0.04239 91 2PY -0.10313 -0.06683 -0.07807 0.00000 -0.02101 92 2PZ 0.00000 0.00000 0.00000 0.11381 0.00000 93 3S 0.02410 0.03511 0.05363 0.00000 -0.13255 94 3PX -0.09343 -0.02711 -0.10342 0.00000 -0.05966 95 3PY -0.14627 -0.09575 -0.10968 0.00000 -0.02835 96 3PZ 0.00000 0.00000 0.00000 0.16847 0.00000 97 4S -0.07752 -0.01326 -0.01864 0.00000 -0.15152 98 4PX -0.04700 -0.02044 -0.06181 0.00000 -0.03889 99 4PY -0.08095 -0.05377 -0.06764 0.00000 -0.00839 100 4PZ 0.00000 0.00000 0.00000 0.13755 0.00000 101 5S -0.05038 -0.02253 -0.02455 0.00000 -0.02546 102 5PX 0.00314 -0.01733 0.00416 0.00000 -0.00388 103 5PY 0.00877 0.00707 -0.01515 0.00000 0.00972 104 5PZ 0.00000 0.00000 0.00000 0.00706 0.00000 105 6D 0 -0.00366 -0.00188 -0.00285 0.00000 -0.00094 106 6D+1 0.00000 0.00000 0.00000 -0.00210 0.00000 107 6D-1 0.00000 0.00000 0.00000 -0.00330 0.00000 108 6D+2 -0.00257 -0.00363 -0.00058 0.00000 -0.00002 109 6D-2 0.00585 0.00204 0.00540 0.00000 0.00139 110 7D 0 -0.00620 -0.00233 -0.00367 0.00000 -0.00197 111 7D+1 0.00000 0.00000 0.00000 -0.00901 0.00000 112 7D-1 0.00000 0.00000 0.00000 -0.01452 0.00000 113 7D+2 -0.00531 -0.00927 0.00315 0.00000 -0.00032 114 7D-2 0.00947 0.00128 0.00798 0.00000 0.00255 115 6 H 1S 0.09161 -0.10013 0.00389 0.00000 0.06110 116 2S 0.12364 -0.14596 0.00616 0.00000 0.08437 117 3S -0.01248 -0.04818 0.01758 0.00000 -0.01602 118 4PX 0.01997 -0.01333 -0.00160 0.00000 0.01400 119 4PY 0.00040 -0.00002 0.00489 0.00000 -0.00063 120 4PZ 0.00000 0.00000 0.00000 0.00519 0.00000 11 12 13 14 15 11 4PX 0.04790 12 4PY -0.00991 0.03344 13 4PZ 0.00000 0.00000 0.05231 14 5S -0.00633 -0.00004 0.00000 0.06419 15 5PX 0.00481 -0.00205 0.00000 0.00904 0.00313 16 5PY -0.00057 -0.00015 0.00000 -0.01510 -0.00115 17 5PZ 0.00000 0.00000 0.00595 0.00000 0.00000 18 6D 0 0.00025 -0.00064 0.00000 -0.00069 0.00013 19 6D+1 0.00000 0.00000 0.00342 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00435 0.00000 0.00000 21 6D+2 -0.00495 0.00120 0.00000 0.00498 -0.00025 22 6D-2 -0.00114 0.00466 0.00000 0.00288 0.00020 23 7D 0 -0.00099 -0.00016 0.00000 0.00186 0.00028 24 7D+1 0.00000 0.00000 0.00484 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00511 0.00000 0.00000 26 7D+2 -0.00902 0.00567 0.00000 0.00953 -0.00085 27 7D-2 -0.00233 0.00555 0.00000 0.00741 0.00077 28 2 C 1S -0.00593 0.01376 0.00000 0.00346 0.00299 29 2S -0.01003 0.01944 0.00000 0.00843 0.00391 30 2PX -0.01676 0.02317 0.00000 0.00676 -0.00155 31 2PY 0.02633 -0.03052 0.00000 -0.00772 0.00025 32 2PZ 0.00000 0.00000 0.01143 0.00000 0.00000 33 3S 0.03161 -0.04646 0.00000 -0.03155 -0.00810 34 3PX -0.02439 0.03311 0.00000 0.00717 -0.00230 35 3PY 0.03838 -0.04562 0.00000 -0.01224 0.00028 36 3PZ 0.00000 0.00000 0.01826 0.00000 0.00000 37 4S 0.03296 -0.02498 0.00000 -0.00888 -0.00125 38 4PX -0.02120 0.01732 0.00000 -0.00522 -0.00369 39 4PY 0.01732 -0.02211 0.00000 0.00170 0.00232 40 4PZ 0.00000 0.00000 0.01018 0.00000 0.00000 41 5S 0.00522 -0.00170 0.00000 -0.06329 -0.00852 42 5PX -0.00369 0.00232 0.00000 0.00852 -0.00032 43 5PY 0.00191 -0.00049 0.00000 -0.01627 -0.00325 44 5PZ 0.00000 0.00000 -0.00025 0.00000 0.00000 45 6D 0 -0.00002 0.00068 0.00000 0.00041 0.00020 46 6D+1 0.00000 0.00000 -0.00062 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00146 0.00000 0.00000 48 6D+2 -0.00304 0.00210 0.00000 -0.00570 -0.00153 49 6D-2 -0.00127 0.00236 0.00000 -0.00317 -0.00057 50 7D 0 0.00083 0.00027 0.00000 -0.00178 -0.00001 51 7D+1 0.00000 0.00000 -0.00125 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00523 0.00000 0.00000 53 7D+2 -0.01001 0.00449 0.00000 -0.01198 -0.00390 54 7D-2 -0.00013 0.00346 0.00000 -0.00782 -0.00100 55 3 O 1S 0.00451 0.00848 0.00000 0.01920 0.00120 56 2S 0.00545 0.01022 0.00000 0.02599 0.00116 57 2PX 0.00731 -0.00062 0.00000 0.06246 0.01277 58 2PY -0.00708 0.00798 0.00000 -0.03331 -0.00992 59 2PZ 0.00000 0.00000 -0.00029 0.00000 0.00000 60 3S -0.00966 -0.01785 0.00000 -0.05914 -0.00058 61 3PX 0.01028 -0.00110 0.00000 0.09044 0.01852 62 3PY -0.00977 0.01105 0.00000 -0.04902 -0.01434 63 3PZ 0.00000 0.00000 -0.00037 0.00000 0.00000 64 4S -0.01258 -0.01628 0.00000 -0.04846 -0.00045 65 4PX 0.00999 -0.00531 0.00000 0.08006 0.01652 66 4PY -0.01200 0.01190 0.00000 -0.04267 -0.01280 67 4PZ 0.00000 0.00000 -0.00105 0.00000 0.00000 68 5S -0.00356 -0.00021 0.00000 0.00462 0.00114 69 5PX 0.00830 -0.00670 0.00000 0.01628 0.00469 70 5PY -0.00642 0.00708 0.00000 -0.00532 -0.00170 71 5PZ 0.00000 0.00000 -0.00453 0.00000 0.00000 72 6D 0 0.00009 -0.00005 0.00000 0.00001 0.00005 73 6D+1 0.00000 0.00000 0.00005 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00023 0.00000 0.00000 75 6D+2 -0.00023 0.00053 0.00000 0.00149 0.00029 76 6D-2 -0.00020 0.00033 0.00000 0.00042 0.00006 77 7D 0 0.00026 0.00006 0.00000 0.00016 0.00017 78 7D+1 0.00000 0.00000 0.00064 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00069 0.00000 0.00000 80 7D+2 -0.00149 0.00202 0.00000 0.00596 0.00100 81 7D-2 -0.00037 0.00034 0.00000 0.00193 0.00030 82 4 H 1S -0.01467 0.01250 0.00000 -0.01389 -0.00637 83 2S -0.02110 0.02025 0.00000 -0.02189 -0.00944 84 3S -0.02303 0.01680 0.00000 -0.01674 -0.00727 85 4PX 0.00015 -0.00036 0.00000 0.00108 0.00053 86 4PY 0.00088 -0.00129 0.00000 0.00043 0.00004 87 4PZ 0.00000 0.00000 0.00085 0.00000 0.00000 88 5 O 1S 0.01379 0.00631 0.00000 -0.02339 -0.00535 89 2S 0.01706 0.00814 0.00000 -0.03152 -0.00789 90 2PX -0.01935 -0.01958 0.00000 0.05468 0.00416 91 2PY -0.01222 -0.04014 0.00000 -0.02802 0.00182 92 2PZ 0.00000 0.00000 0.07452 0.00000 0.00000 93 3S -0.03248 -0.01743 0.00000 0.07115 0.02084 94 3PX -0.02731 -0.02755 0.00000 0.07909 0.00594 95 3PY -0.01712 -0.05634 0.00000 -0.04145 0.00235 96 3PZ 0.00000 0.00000 0.11031 0.00000 0.00000 97 4S -0.04204 -0.04087 0.00000 0.05681 0.01777 98 4PX -0.02561 -0.01256 0.00000 0.07107 0.00463 99 4PY -0.00381 -0.03856 0.00000 -0.03515 0.00243 100 4PZ 0.00000 0.00000 0.09009 0.00000 0.00000 101 5S -0.00893 -0.01227 0.00000 -0.00481 0.00025 102 5PX -0.01439 0.00550 0.00000 0.01404 -0.00111 103 5PY 0.00677 -0.00778 0.00000 -0.00406 0.00052 104 5PZ 0.00000 0.00000 0.00477 0.00000 0.00000 105 6D 0 -0.00047 -0.00110 0.00000 -0.00005 0.00005 106 6D+1 0.00000 0.00000 -0.00137 0.00000 0.00000 107 6D-1 0.00000 0.00000 -0.00215 0.00000 0.00000 108 6D+2 -0.00115 -0.00034 0.00000 -0.00136 -0.00017 109 6D-2 0.00029 0.00192 0.00000 -0.00024 -0.00008 110 7D 0 -0.00042 -0.00150 0.00000 -0.00020 0.00016 111 7D+1 0.00000 0.00000 -0.00588 0.00000 0.00000 112 7D-1 0.00000 0.00000 -0.00949 0.00000 0.00000 113 7D+2 -0.00309 0.00073 0.00000 -0.00547 -0.00075 114 7D-2 -0.00033 0.00249 0.00000 -0.00149 -0.00032 115 6 H 1S -0.05559 0.00704 0.00000 0.01530 -0.00737 116 2S -0.08066 0.01091 0.00000 0.02361 -0.01033 117 3S -0.03290 0.01327 0.00000 0.01298 -0.00414 118 4PX -0.00686 -0.00019 0.00000 0.00170 -0.00101 119 4PY -0.00046 0.00200 0.00000 0.00056 0.00011 120 4PZ 0.00000 0.00000 0.00337 0.00000 0.00000 16 17 18 19 20 16 5PY 0.00566 17 5PZ 0.00000 0.00072 18 6D 0 0.00020 0.00000 0.00034 19 6D+1 0.00000 0.00039 0.00000 0.00022 20 6D-1 0.00000 0.00056 0.00000 0.00029 0.00047 21 6D+2 -0.00199 0.00000 0.00019 0.00000 0.00000 22 6D-2 -0.00101 0.00000 -0.00038 0.00000 0.00000 23 7D 0 -0.00028 0.00000 0.00006 0.00000 0.00000 24 7D+1 0.00000 0.00054 0.00000 0.00032 0.00039 25 7D-1 0.00000 0.00076 0.00000 0.00034 0.00071 26 7D+2 -0.00502 0.00000 0.00013 0.00000 0.00000 27 7D-2 -0.00212 0.00000 -0.00034 0.00000 0.00000 28 2 C 1S 0.00192 0.00000 0.00043 0.00000 0.00000 29 2S 0.00092 0.00000 0.00073 0.00000 0.00000 30 2PX 0.00045 0.00000 0.00039 0.00000 0.00000 31 2PY 0.00082 0.00000 -0.00059 0.00000 0.00000 32 2PZ 0.00000 -0.00013 0.00000 0.00071 -0.00140 33 3S 0.00357 0.00000 -0.00217 0.00000 0.00000 34 3PX 0.00123 0.00000 0.00061 0.00000 0.00000 35 3PY 0.00114 0.00000 -0.00105 0.00000 0.00000 36 3PZ 0.00000 -0.00007 0.00000 0.00113 -0.00201 37 4S 0.00324 0.00000 -0.00124 0.00000 0.00000 38 4PX 0.00191 0.00000 0.00002 0.00000 0.00000 39 4PY -0.00049 0.00000 -0.00068 0.00000 0.00000 40 4PZ 0.00000 -0.00025 0.00000 0.00062 -0.00146 41 5S 0.01627 0.00000 0.00041 0.00000 0.00000 42 5PX -0.00325 0.00000 -0.00020 0.00000 0.00000 43 5PY 0.00238 0.00000 -0.00008 0.00000 0.00000 44 5PZ 0.00000 -0.00020 0.00000 -0.00002 -0.00030 45 6D 0 0.00008 0.00000 0.00008 0.00000 0.00000 46 6D+1 0.00000 0.00002 0.00000 -0.00004 0.00010 47 6D-1 0.00000 0.00030 0.00000 0.00010 0.00033 48 6D+2 0.00095 0.00000 0.00001 0.00000 0.00000 49 6D-2 0.00040 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00065 0.00000 0.00003 0.00000 0.00000 51 7D+1 0.00000 -0.00001 0.00000 -0.00008 0.00011 52 7D-1 0.00000 0.00077 0.00000 0.00035 0.00072 53 7D+2 0.00094 0.00000 0.00007 0.00000 0.00000 54 7D-2 0.00168 0.00000 0.00005 0.00000 0.00000 55 3 O 1S -0.00508 0.00000 0.00004 0.00000 0.00000 56 2S -0.00731 0.00000 0.00004 0.00000 0.00000 57 2PX -0.00883 0.00000 0.00057 0.00000 0.00000 58 2PY 0.00075 0.00000 -0.00080 0.00000 0.00000 59 2PZ 0.00000 -0.00212 0.00000 -0.00008 -0.00345 60 3S 0.01847 0.00000 0.00002 0.00000 0.00000 61 3PX -0.01275 0.00000 0.00083 0.00000 0.00000 62 3PY 0.00129 0.00000 -0.00117 0.00000 0.00000 63 3PZ 0.00000 -0.00313 0.00000 -0.00012 -0.00510 64 4S 0.01510 0.00000 0.00005 0.00000 0.00000 65 4PX -0.01170 0.00000 0.00076 0.00000 0.00000 66 4PY 0.00125 0.00000 -0.00092 0.00000 0.00000 67 4PZ 0.00000 -0.00264 0.00000 -0.00014 -0.00423 68 5S -0.00056 0.00000 0.00003 0.00000 0.00000 69 5PX -0.00178 0.00000 0.00011 0.00000 0.00000 70 5PY 0.00067 0.00000 0.00002 0.00000 0.00000 71 5PZ 0.00000 -0.00067 0.00000 -0.00030 -0.00064 72 6D 0 0.00005 0.00000 0.00001 0.00000 0.00000 73 6D+1 0.00000 -0.00003 0.00000 0.00000 -0.00006 74 6D-1 0.00000 -0.00003 0.00000 0.00001 -0.00008 75 6D+2 -0.00013 0.00000 0.00003 0.00000 0.00000 76 6D-2 -0.00008 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00011 0.00000 0.00002 0.00000 0.00000 78 7D+1 0.00000 -0.00009 0.00000 0.00004 -0.00021 79 7D-1 0.00000 -0.00018 0.00000 0.00004 -0.00037 80 7D+2 -0.00074 0.00000 0.00010 0.00000 0.00000 81 7D-2 -0.00036 0.00000 0.00000 0.00000 0.00000 82 4 H 1S 0.00260 0.00000 -0.00020 0.00000 0.00000 83 2S 0.00422 0.00000 -0.00026 0.00000 0.00000 84 3S 0.00093 0.00000 0.00000 0.00000 0.00000 85 4PX -0.00034 0.00000 0.00006 0.00000 0.00000 86 4PY -0.00034 0.00000 -0.00002 0.00000 0.00000 87 4PZ 0.00000 0.00001 0.00000 0.00005 -0.00008 88 5 O 1S 0.00166 0.00000 0.00174 0.00000 0.00000 89 2S 0.00171 0.00000 0.00258 0.00000 0.00000 90 2PX -0.02229 0.00000 0.00245 0.00000 0.00000 91 2PY 0.01754 0.00000 0.00371 0.00000 0.00000 92 2PZ 0.00000 0.00890 0.00000 0.00489 0.00687 93 3S -0.00152 0.00000 -0.00667 0.00000 0.00000 94 3PX -0.03242 0.00000 0.00353 0.00000 0.00000 95 3PY 0.02546 0.00000 0.00530 0.00000 0.00000 96 3PZ 0.00000 0.01317 0.00000 0.00724 0.01017 97 4S -0.00022 0.00000 -0.00244 0.00000 0.00000 98 4PX -0.02831 0.00000 0.00192 0.00000 0.00000 99 4PY 0.02158 0.00000 0.00299 0.00000 0.00000 100 4PZ 0.00000 0.01077 0.00000 0.00591 0.00834 101 5S 0.00244 0.00000 0.00133 0.00000 0.00000 102 5PX -0.00617 0.00000 0.00001 0.00000 0.00000 103 5PY 0.00197 0.00000 -0.00002 0.00000 0.00000 104 5PZ 0.00000 0.00070 0.00000 0.00032 0.00065 105 6D 0 0.00008 0.00000 0.00014 0.00000 0.00000 106 6D+1 0.00000 -0.00016 0.00000 -0.00009 -0.00012 107 6D-1 0.00000 -0.00025 0.00000 -0.00014 -0.00019 108 6D+2 0.00066 0.00000 0.00011 0.00000 0.00000 109 6D-2 0.00015 0.00000 -0.00024 0.00000 0.00000 110 7D 0 0.00022 0.00000 0.00021 0.00000 0.00000 111 7D+1 0.00000 -0.00068 0.00000 -0.00038 -0.00051 112 7D-1 0.00000 -0.00111 0.00000 -0.00062 -0.00084 113 7D+2 0.00239 0.00000 0.00016 0.00000 0.00000 114 7D-2 0.00072 0.00000 -0.00038 0.00000 0.00000 115 6 H 1S -0.00347 0.00000 -0.00096 0.00000 0.00000 116 2S -0.00542 0.00000 -0.00116 0.00000 0.00000 117 3S -0.00683 0.00000 0.00033 0.00000 0.00000 118 4PX -0.00012 0.00000 -0.00024 0.00000 0.00000 119 4PY 0.00009 0.00000 -0.00007 0.00000 0.00000 120 4PZ 0.00000 0.00038 0.00000 0.00022 0.00027 21 22 23 24 25 21 6D+2 0.00168 22 6D-2 0.00029 0.00137 23 7D 0 0.00023 -0.00001 0.00016 24 7D+1 0.00000 0.00000 0.00000 0.00045 25 7D-1 0.00000 0.00000 0.00000 0.00043 0.00127 26 7D+2 0.00378 0.00169 0.00014 0.00000 0.00000 27 7D-2 0.00087 0.00164 0.00024 0.00000 0.00000 28 2 C 1S 0.00153 0.00196 0.00169 0.00000 0.00000 29 2S 0.00255 0.00317 0.00207 0.00000 0.00000 30 2PX 0.00327 0.00040 -0.00092 0.00000 0.00000 31 2PY -0.00371 -0.00521 -0.00098 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00137 -0.00523 33 3S -0.00777 -0.00899 -0.00400 0.00000 0.00000 34 3PX 0.00464 0.00081 -0.00124 0.00000 0.00000 35 3PY -0.00537 -0.00722 -0.00142 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00216 -0.00773 37 4S -0.00805 -0.00723 -0.00273 0.00000 0.00000 38 4PX 0.00304 0.00127 -0.00083 0.00000 0.00000 39 4PY -0.00210 -0.00236 -0.00027 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00125 -0.00523 41 5S -0.00570 -0.00317 -0.00178 0.00000 0.00000 42 5PX 0.00153 0.00057 0.00001 0.00000 0.00000 43 5PY -0.00095 -0.00040 -0.00065 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00001 -0.00077 45 6D 0 0.00001 0.00000 0.00003 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 -0.00008 0.00035 47 6D-1 0.00000 0.00000 0.00000 0.00011 0.00072 48 6D+2 0.00015 0.00009 -0.00032 0.00000 0.00000 49 6D-2 0.00009 0.00059 -0.00009 0.00000 0.00000 50 7D 0 -0.00032 -0.00009 -0.00010 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 -0.00014 0.00045 52 7D-1 0.00000 0.00000 0.00000 0.00045 0.00127 53 7D+2 0.00133 0.00075 -0.00057 0.00000 0.00000 54 7D-2 -0.00049 0.00051 -0.00031 0.00000 0.00000 55 3 O 1S -0.00012 -0.00035 -0.00020 0.00000 0.00000 56 2S -0.00016 -0.00060 -0.00033 0.00000 0.00000 57 2PX 0.00055 -0.00064 0.00286 0.00000 0.00000 58 2PY -0.00107 0.00292 -0.00182 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00043 -0.00925 60 3S 0.00038 0.00202 0.00105 0.00000 0.00000 61 3PX 0.00091 -0.00094 0.00417 0.00000 0.00000 62 3PY -0.00159 0.00422 -0.00266 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00064 -0.01369 64 4S 0.00249 0.00169 0.00087 0.00000 0.00000 65 4PX 0.00122 -0.00125 0.00371 0.00000 0.00000 66 4PY -0.00022 0.00369 -0.00241 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00045 -0.01127 68 5S 0.00150 0.00039 0.00024 0.00000 0.00000 69 5PX -0.00083 -0.00087 0.00095 0.00000 0.00000 70 5PY 0.00071 0.00114 -0.00026 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 -0.00039 -0.00114 72 6D 0 0.00002 -0.00005 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00001 -0.00016 74 6D-1 0.00000 0.00000 0.00000 0.00003 -0.00024 75 6D+2 0.00012 -0.00002 0.00005 0.00000 0.00000 76 6D-2 0.00000 0.00009 0.00003 0.00000 0.00000 77 7D 0 0.00001 -0.00004 0.00002 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00009 -0.00065 79 7D-1 0.00000 0.00000 0.00000 0.00012 -0.00109 80 7D+2 0.00053 0.00009 0.00023 0.00000 0.00000 81 7D-2 0.00012 0.00011 0.00008 0.00000 0.00000 82 4 H 1S 0.00164 -0.00070 -0.00201 0.00000 0.00000 83 2S 0.00226 -0.00079 -0.00294 0.00000 0.00000 84 3S 0.00354 0.00211 -0.00116 0.00000 0.00000 85 4PX 0.00009 0.00037 0.00029 0.00000 0.00000 86 4PY 0.00005 -0.00013 -0.00003 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00010 -0.00031 88 5 O 1S 0.00130 -0.00291 -0.00097 0.00000 0.00000 89 2S 0.00201 -0.00446 -0.00078 0.00000 0.00000 90 2PX 0.01395 0.00079 0.00162 0.00000 0.00000 91 2PY -0.00463 -0.01109 0.00044 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00681 0.00910 93 3S -0.00567 0.01219 -0.00033 0.00000 0.00000 94 3PX 0.02020 0.00125 0.00234 0.00000 0.00000 95 3PY -0.00678 -0.01590 0.00060 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.01007 0.01347 97 4S -0.00122 0.00495 0.00025 0.00000 0.00000 98 4PX 0.01688 0.00328 0.00203 0.00000 0.00000 99 4PY -0.00812 -0.01127 0.00013 0.00000 0.00000 100 4PZ 0.00000 0.00000 0.00000 0.00822 0.01109 101 5S 0.00095 -0.00229 0.00010 0.00000 0.00000 102 5PX 0.00457 0.00186 0.00046 0.00000 0.00000 103 5PY -0.00192 -0.00159 -0.00013 0.00000 0.00000 104 5PZ 0.00000 0.00000 0.00000 0.00041 0.00114 105 6D 0 0.00012 -0.00026 0.00004 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 -0.00013 -0.00016 107 6D-1 0.00000 0.00000 0.00000 -0.00020 -0.00023 108 6D+2 -0.00009 -0.00028 0.00002 0.00000 0.00000 109 6D-2 -0.00029 0.00042 -0.00005 0.00000 0.00000 110 7D 0 0.00009 -0.00036 0.00004 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 -0.00054 -0.00064 112 7D-1 0.00000 0.00000 0.00000 -0.00087 -0.00107 113 7D+2 -0.00056 -0.00055 -0.00003 0.00000 0.00000 114 7D-2 -0.00060 0.00050 -0.00008 0.00000 0.00000 115 6 H 1S 0.00693 0.00049 0.00161 0.00000 0.00000 116 2S 0.01034 0.00076 0.00243 0.00000 0.00000 117 3S 0.00769 0.00267 0.00051 0.00000 0.00000 118 4PX 0.00055 -0.00017 0.00025 0.00000 0.00000 119 4PY -0.00005 0.00031 0.00002 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00031 0.00031 26 27 28 29 30 26 7D+2 0.01048 27 7D-2 0.00264 0.00246 28 2 C 1S 0.00631 0.00551 0.65970 29 2S 0.00848 0.00741 0.56179 0.49187 30 2PX 0.01046 -0.00057 -0.00142 -0.00224 0.09362 31 2PY -0.00792 -0.00789 -0.00051 -0.00144 0.00327 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.01963 -0.01652 -0.08715 -0.15359 0.00376 34 3PX 0.01487 -0.00050 -0.00287 -0.00307 0.12807 35 3PY -0.01131 -0.01111 -0.00770 -0.00953 -0.00029 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.02014 -0.01244 -0.05301 -0.08698 0.02922 38 4PX 0.01001 0.00013 -0.00960 -0.01168 0.05923 39 4PY -0.00449 -0.00346 -0.00630 -0.00694 -0.00462 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.01198 -0.00782 -0.00755 -0.01389 -0.00563 42 5PX 0.00390 0.00100 -0.00469 -0.00509 0.00774 43 5PY -0.00094 -0.00168 -0.00364 -0.00514 -0.00510 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00007 0.00005 0.00117 0.00269 0.00140 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00133 -0.00049 0.00014 0.00043 0.00552 49 6D-2 0.00075 0.00051 -0.00005 -0.00074 -0.00283 50 7D 0 -0.00057 -0.00031 -0.00236 -0.00213 0.00164 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00545 -0.00016 0.00299 0.00397 0.00505 54 7D-2 -0.00016 0.00001 0.00043 -0.00073 -0.00144 55 3 O 1S 0.00133 -0.00006 0.00354 0.00484 0.00788 56 2S 0.00086 -0.00022 0.00547 0.00741 0.01272 57 2PX -0.00960 0.00504 -0.01407 -0.02217 -0.01287 58 2PY 0.00189 0.00051 -0.02210 -0.03488 -0.04924 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00185 0.00129 -0.01206 -0.01664 -0.03719 61 3PX -0.01367 0.00730 -0.02174 -0.03294 -0.01785 62 3PY 0.00281 0.00065 -0.03432 -0.05195 -0.07065 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00927 0.00077 -0.00587 0.00542 -0.00026 65 4PX -0.01040 0.00590 -0.01456 -0.01941 -0.01302 66 4PY 0.00661 0.00034 -0.02627 -0.03470 -0.03999 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S 0.00463 0.00070 0.01052 0.01686 0.01597 69 5PX -0.00524 0.00066 0.00194 0.00222 -0.01209 70 5PY 0.00315 0.00088 0.00466 0.00539 0.00465 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00012 -0.00007 0.00064 0.00113 0.00139 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00016 0.00009 0.00043 0.00078 0.00267 76 6D-2 -0.00018 0.00017 -0.00112 -0.00189 -0.00155 77 7D 0 0.00009 -0.00003 0.00338 0.00382 0.00171 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00069 0.00059 0.00274 0.00316 0.00681 81 7D-2 -0.00010 0.00031 -0.00492 -0.00565 -0.00102 82 4 H 1S 0.00773 -0.00385 -0.02134 -0.03358 0.07325 83 2S 0.01114 -0.00539 -0.03397 -0.04964 0.10666 84 3S 0.01327 0.00057 0.00685 0.00760 0.03410 85 4PX -0.00005 0.00085 0.00687 0.00912 -0.00990 86 4PY 0.00024 -0.00017 0.00007 0.00010 0.00009 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 O 1S 0.00135 -0.00323 -0.00085 -0.00132 0.00034 89 2S 0.00136 -0.00446 -0.00139 -0.00216 0.00061 90 2PX 0.03312 0.00519 0.00577 0.00958 0.00236 91 2PY -0.02006 -0.01419 -0.00817 -0.01325 -0.00574 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00145 0.01046 0.00439 0.00681 -0.00242 94 3PX 0.04800 0.00768 0.00858 0.01418 0.00318 95 3PY -0.02908 -0.02037 -0.01130 -0.01859 -0.00732 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S 0.00387 0.00296 -0.00059 0.00013 -0.00158 98 4PX 0.04085 0.00927 0.00861 0.01485 0.00410 99 4PY -0.02838 -0.01516 -0.00894 -0.01537 -0.00847 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5S 0.00112 -0.00296 -0.00082 -0.00144 0.00023 102 5PX 0.01141 0.00337 0.00516 0.00777 0.00667 103 5PY -0.00546 -0.00229 -0.00547 -0.00754 -0.00555 104 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D 0 0.00005 -0.00026 -0.00001 -0.00006 -0.00013 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 -0.00054 -0.00035 -0.00005 -0.00005 0.00022 109 6D-2 -0.00037 0.00039 0.00021 0.00033 0.00021 110 7D 0 -0.00010 -0.00037 -0.00023 -0.00024 -0.00034 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 -0.00192 -0.00089 0.00059 0.00051 0.00157 114 7D-2 -0.00104 0.00034 0.00015 0.00022 0.00017 115 6 H 1S 0.01091 0.00296 0.00564 0.00932 0.00997 116 2S 0.01635 0.00452 0.00818 0.01400 0.01443 117 3S 0.01919 0.00446 0.00926 0.01383 0.02081 118 4PX 0.00017 0.00012 -0.00009 0.00007 -0.00060 119 4PY -0.00003 0.00040 0.00087 0.00111 0.00126 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2PY 0.09210 32 2PZ 0.00000 0.05476 33 3S 0.00343 0.00000 0.48010 34 3PX 0.00057 0.00000 0.00040 0.17575 35 3PY 0.12936 0.00000 0.01446 -0.00554 0.18305 36 3PZ 0.00000 0.08232 0.00000 0.00000 0.00000 37 4S 0.04049 0.00000 0.25595 0.03338 0.05629 38 4PX -0.01469 0.00000 0.01937 0.08276 -0.02164 39 4PY 0.05008 0.00000 0.00772 -0.00784 0.07268 40 4PZ 0.00000 0.05351 0.00000 0.00000 0.00000 41 5S 0.00793 0.00000 0.04335 -0.00563 0.01305 42 5PX -0.00220 0.00000 0.00722 0.01008 -0.00358 43 5PY 0.00402 0.00000 0.01250 -0.00681 0.00612 44 5PZ 0.00000 0.00606 0.00000 0.00000 0.00000 45 6D 0 0.00226 0.00000 -0.01013 0.00185 0.00271 46 6D+1 0.00000 -0.00350 0.00000 0.00000 0.00000 47 6D-1 0.00000 -0.00440 0.00000 0.00000 0.00000 48 6D+2 0.00119 0.00000 -0.00203 0.00769 0.00124 49 6D-2 -0.00887 0.00000 0.00433 -0.00332 -0.01200 50 7D 0 0.00073 0.00000 0.00104 0.00228 0.00092 51 7D+1 0.00000 -0.00496 0.00000 0.00000 0.00000 52 7D-1 0.00000 -0.00510 0.00000 0.00000 0.00000 53 7D+2 -0.00398 0.00000 -0.00904 0.00767 -0.00594 54 7D-2 -0.00887 0.00000 0.00672 -0.00134 -0.01222 55 3 O 1S 0.01183 0.00000 -0.00723 0.00784 0.01192 56 2S 0.01906 0.00000 -0.01112 0.01237 0.01887 57 2PX -0.05097 0.00000 0.06592 -0.01953 -0.07224 58 2PY -0.05688 0.00000 0.10313 -0.06683 -0.07807 59 2PZ 0.00000 0.07593 0.00000 0.00000 0.00000 60 3S -0.05537 0.00000 0.02410 -0.03511 -0.05363 61 3PX -0.07306 0.00000 0.09343 -0.02711 -0.10342 62 3PY -0.08013 0.00000 0.14627 -0.09575 -0.10968 63 3PZ 0.00000 0.11239 0.00000 0.00000 0.00000 64 4S -0.00038 0.00000 -0.07752 0.01326 0.01864 65 4PX -0.04329 0.00000 0.04700 -0.02044 -0.06181 66 4PY -0.04912 0.00000 0.08095 -0.05377 -0.06764 67 4PZ 0.00000 0.09178 0.00000 0.00000 0.00000 68 5S 0.01744 0.00000 -0.05038 0.02253 0.02455 69 5PX 0.00276 0.00000 -0.00314 -0.01733 0.00416 70 5PY -0.01042 0.00000 -0.00877 0.00707 -0.01515 71 5PZ 0.00000 0.00477 0.00000 0.00000 0.00000 72 6D 0 0.00210 0.00000 -0.00366 0.00188 0.00285 73 6D+1 0.00000 0.00140 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00220 0.00000 0.00000 0.00000 75 6D+2 0.00055 0.00000 -0.00257 0.00363 0.00058 76 6D-2 -0.00397 0.00000 0.00585 -0.00204 -0.00540 77 7D 0 0.00272 0.00000 -0.00620 0.00233 0.00367 78 7D+1 0.00000 0.00600 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00968 0.00000 0.00000 0.00000 80 7D+2 -0.00187 0.00000 -0.00531 0.00927 -0.00315 81 7D-2 -0.00591 0.00000 0.00947 -0.00128 -0.00798 82 4 H 1S -0.00158 0.00000 0.09161 0.10013 -0.00389 83 2S -0.00249 0.00000 0.12364 0.14596 -0.00616 84 3S -0.01140 0.00000 -0.01248 0.04818 -0.01758 85 4PX -0.00122 0.00000 -0.01997 -0.01333 -0.00160 86 4PY 0.00344 0.00000 -0.00040 -0.00002 0.00489 87 4PZ 0.00000 0.00345 0.00000 0.00000 0.00000 88 5 O 1S 0.00267 0.00000 0.00361 0.00090 0.00180 89 2S 0.00426 0.00000 0.00572 0.00129 0.00373 90 2PX -0.01287 0.00000 -0.02900 0.00335 -0.01685 91 2PY 0.02191 0.00000 0.03807 -0.00857 0.02816 92 2PZ 0.00000 0.00122 0.00000 0.00000 0.00000 93 3S -0.01325 0.00000 -0.01723 -0.00378 -0.01504 94 3PX -0.01890 0.00000 -0.04271 0.00454 -0.02476 95 3PY 0.03146 0.00000 0.05420 -0.01102 0.04031 96 3PZ 0.00000 0.00186 0.00000 0.00000 0.00000 97 4S -0.00742 0.00000 -0.00303 -0.00227 -0.00792 98 4PX -0.02418 0.00000 -0.04616 0.00593 -0.03249 99 4PY 0.02896 0.00000 0.04705 -0.01269 0.03805 100 4PZ 0.00000 0.00075 0.00000 0.00000 0.00000 101 5S 0.00034 0.00000 0.00410 0.00079 0.00037 102 5PX -0.01237 0.00000 -0.02102 0.00963 -0.01746 103 5PY 0.01221 0.00000 0.01775 -0.00834 0.01745 104 5PZ 0.00000 -0.00452 0.00000 0.00000 0.00000 105 6D 0 0.00023 0.00000 0.00031 -0.00019 0.00027 106 6D+1 0.00000 -0.00007 0.00000 0.00000 0.00000 107 6D-1 0.00000 -0.00028 0.00000 0.00000 0.00000 108 6D+2 -0.00028 0.00000 0.00000 0.00034 -0.00055 109 6D-2 -0.00071 0.00000 -0.00092 0.00032 -0.00095 110 7D 0 0.00008 0.00000 0.00028 -0.00046 0.00002 111 7D+1 0.00000 -0.00077 0.00000 0.00000 0.00000 112 7D-1 0.00000 -0.00089 0.00000 0.00000 0.00000 113 7D+2 -0.00130 0.00000 -0.00014 0.00232 -0.00229 114 7D-2 -0.00056 0.00000 -0.00061 0.00027 -0.00073 115 6 H 1S -0.01674 0.00000 -0.02969 0.01407 -0.02448 116 2S -0.02763 0.00000 -0.04564 0.02040 -0.04048 117 3S -0.02543 0.00000 -0.03731 0.02993 -0.03680 118 4PX -0.00017 0.00000 -0.00120 -0.00092 -0.00024 119 4PY -0.00228 0.00000 -0.00225 0.00181 -0.00333 120 4PZ 0.00000 0.00093 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PZ 0.12379 37 4S 0.00000 0.19197 38 4PX 0.00000 0.00805 0.04790 39 4PY 0.00000 0.01664 -0.00991 0.03344 40 4PZ 0.08043 0.00000 0.00000 0.00000 0.05231 41 5S 0.00000 0.01612 0.00633 0.00004 0.00000 42 5PX 0.00000 0.00506 0.00481 -0.00205 0.00000 43 5PY 0.00000 0.00391 -0.00057 -0.00015 0.00000 44 5PZ 0.00908 0.00000 0.00000 0.00000 0.00595 45 6D 0 0.00000 -0.00297 -0.00025 0.00064 0.00000 46 6D+1 -0.00526 0.00000 0.00000 0.00000 -0.00342 47 6D-1 -0.00656 0.00000 0.00000 0.00000 -0.00435 48 6D+2 0.00000 -0.00056 0.00495 -0.00120 0.00000 49 6D-2 0.00000 -0.00390 0.00114 -0.00466 0.00000 50 7D 0 0.00000 0.00191 0.00099 0.00016 0.00000 51 7D+1 -0.00746 0.00000 0.00000 0.00000 -0.00484 52 7D-1 -0.00753 0.00000 0.00000 0.00000 -0.00511 53 7D+2 0.00000 -0.01252 0.00902 -0.00567 0.00000 54 7D-2 0.00000 -0.00124 0.00233 -0.00555 0.00000 55 3 O 1S 0.00000 0.03848 -0.01379 -0.00631 0.00000 56 2S 0.00000 0.05363 -0.01706 -0.00814 0.00000 57 2PX 0.00000 0.04239 -0.01935 -0.01958 0.00000 58 2PY 0.00000 0.02101 -0.01222 -0.04014 0.00000 59 2PZ 0.11381 0.00000 0.00000 0.00000 0.07452 60 3S 0.00000 -0.13255 0.03248 0.01743 0.00000 61 3PX 0.00000 0.05966 -0.02731 -0.02755 0.00000 62 3PY 0.00000 0.02835 -0.01712 -0.05634 0.00000 63 3PZ 0.16847 0.00000 0.00000 0.00000 0.11031 64 4S 0.00000 -0.15152 0.04204 0.04087 0.00000 65 4PX 0.00000 0.03889 -0.02561 -0.01256 0.00000 66 4PY 0.00000 0.00839 -0.00381 -0.03856 0.00000 67 4PZ 0.13755 0.00000 0.00000 0.00000 0.09009 68 5S 0.00000 -0.02546 0.00893 0.01227 0.00000 69 5PX 0.00000 0.00388 -0.01439 0.00550 0.00000 70 5PY 0.00000 -0.00972 0.00677 -0.00778 0.00000 71 5PZ 0.00706 0.00000 0.00000 0.00000 0.00477 72 6D 0 0.00000 -0.00094 0.00047 0.00110 0.00000 73 6D+1 0.00210 0.00000 0.00000 0.00000 0.00137 74 6D-1 0.00330 0.00000 0.00000 0.00000 0.00215 75 6D+2 0.00000 -0.00002 0.00115 0.00034 0.00000 76 6D-2 0.00000 0.00139 -0.00029 -0.00192 0.00000 77 7D 0 0.00000 -0.00197 0.00042 0.00150 0.00000 78 7D+1 0.00901 0.00000 0.00000 0.00000 0.00588 79 7D-1 0.01452 0.00000 0.00000 0.00000 0.00949 80 7D+2 0.00000 -0.00032 0.00309 -0.00073 0.00000 81 7D-2 0.00000 0.00255 0.00033 -0.00249 0.00000 82 4 H 1S 0.00000 0.06110 0.05559 -0.00704 0.00000 83 2S 0.00000 0.08437 0.08066 -0.01091 0.00000 84 3S 0.00000 -0.01602 0.03290 -0.01327 0.00000 85 4PX 0.00000 -0.01400 -0.00686 -0.00019 0.00000 86 4PY 0.00000 0.00063 -0.00046 0.00200 0.00000 87 4PZ 0.00519 0.00000 0.00000 0.00000 0.00337 88 5 O 1S 0.00000 -0.00299 -0.00451 -0.00848 0.00000 89 2S 0.00000 -0.00257 -0.00545 -0.01022 0.00000 90 2PX 0.00000 -0.05158 0.00731 -0.00062 0.00000 91 2PY 0.00000 0.04130 -0.00708 0.00798 0.00000 92 2PZ 0.00343 0.00000 0.00000 0.00000 -0.00029 93 3S 0.00000 -0.00040 0.00966 0.01785 0.00000 94 3PX 0.00000 -0.07526 0.01028 -0.00110 0.00000 95 3PY 0.00000 0.05967 -0.00977 0.01105 0.00000 96 3PZ 0.00516 0.00000 0.00000 0.00000 -0.00037 97 4S 0.00000 -0.00319 0.01258 0.01628 0.00000 98 4PX 0.00000 -0.06948 0.00999 -0.00531 0.00000 99 4PY 0.00000 0.05662 -0.01200 0.01190 0.00000 100 4PZ 0.00306 0.00000 0.00000 0.00000 -0.00105 101 5S 0.00000 -0.00272 0.00356 0.00021 0.00000 102 5PX 0.00000 -0.02427 0.00830 -0.00670 0.00000 103 5PY 0.00000 0.01678 -0.00642 0.00708 0.00000 104 5PZ -0.00668 0.00000 0.00000 0.00000 -0.00453 105 6D 0 0.00000 0.00004 -0.00009 0.00005 0.00000 106 6D+1 -0.00014 0.00000 0.00000 0.00000 -0.00005 107 6D-1 -0.00047 0.00000 0.00000 0.00000 -0.00023 108 6D+2 0.00000 0.00037 0.00023 -0.00053 0.00000 109 6D-2 0.00000 -0.00008 0.00020 -0.00033 0.00000 110 7D 0 0.00000 0.00009 -0.00026 -0.00006 0.00000 111 7D+1 -0.00129 0.00000 0.00000 0.00000 -0.00064 112 7D-1 -0.00154 0.00000 0.00000 0.00000 -0.00069 113 7D+2 0.00000 0.00144 0.00149 -0.00202 0.00000 114 7D-2 0.00000 0.00063 0.00037 -0.00034 0.00000 115 6 H 1S 0.00000 -0.03409 0.01467 -0.01250 0.00000 116 2S 0.00000 -0.05115 0.02110 -0.02025 0.00000 117 3S 0.00000 -0.04198 0.02303 -0.01680 0.00000 118 4PX 0.00000 -0.00194 0.00015 -0.00036 0.00000 119 4PY 0.00000 -0.00099 0.00088 -0.00129 0.00000 120 4PZ 0.00147 0.00000 0.00000 0.00000 0.00085 41 42 43 44 45 41 5S 0.06419 42 5PX -0.00904 0.00313 43 5PY 0.01510 -0.00115 0.00566 44 5PZ 0.00000 0.00000 0.00000 0.00072 45 6D 0 -0.00069 -0.00013 -0.00020 0.00000 0.00034 46 6D+1 0.00000 0.00000 0.00000 -0.00039 0.00000 47 6D-1 0.00000 0.00000 0.00000 -0.00056 0.00000 48 6D+2 0.00498 0.00025 0.00199 0.00000 0.00019 49 6D-2 0.00288 -0.00020 0.00101 0.00000 -0.00038 50 7D 0 0.00186 -0.00028 0.00028 0.00000 0.00006 51 7D+1 0.00000 0.00000 0.00000 -0.00054 0.00000 52 7D-1 0.00000 0.00000 0.00000 -0.00076 0.00000 53 7D+2 0.00953 0.00085 0.00502 0.00000 0.00013 54 7D-2 0.00741 -0.00077 0.00212 0.00000 -0.00034 55 3 O 1S -0.02339 0.00535 -0.00166 0.00000 0.00174 56 2S -0.03152 0.00789 -0.00171 0.00000 0.00258 57 2PX -0.05468 0.00416 -0.02229 0.00000 -0.00245 58 2PY 0.02802 0.00182 0.01754 0.00000 -0.00371 59 2PZ 0.00000 0.00000 0.00000 0.00890 0.00000 60 3S 0.07115 -0.02084 0.00152 0.00000 -0.00667 61 3PX -0.07909 0.00594 -0.03242 0.00000 -0.00353 62 3PY 0.04145 0.00235 0.02546 0.00000 -0.00530 63 3PZ 0.00000 0.00000 0.00000 0.01317 0.00000 64 4S 0.05681 -0.01777 0.00022 0.00000 -0.00244 65 4PX -0.07107 0.00463 -0.02831 0.00000 -0.00192 66 4PY 0.03515 0.00243 0.02158 0.00000 -0.00299 67 4PZ 0.00000 0.00000 0.00000 0.01077 0.00000 68 5S -0.00481 -0.00025 -0.00244 0.00000 0.00133 69 5PX -0.01404 -0.00111 -0.00617 0.00000 -0.00001 70 5PY 0.00406 0.00052 0.00197 0.00000 0.00002 71 5PZ 0.00000 0.00000 0.00000 0.00070 0.00000 72 6D 0 -0.00005 -0.00005 -0.00008 0.00000 0.00014 73 6D+1 0.00000 0.00000 0.00000 0.00016 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00025 0.00000 75 6D+2 -0.00136 0.00017 -0.00066 0.00000 0.00011 76 6D-2 -0.00024 0.00008 -0.00015 0.00000 -0.00024 77 7D 0 -0.00020 -0.00016 -0.00022 0.00000 0.00021 78 7D+1 0.00000 0.00000 0.00000 0.00068 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00111 0.00000 80 7D+2 -0.00547 0.00075 -0.00239 0.00000 0.00016 81 7D-2 -0.00149 0.00032 -0.00072 0.00000 -0.00038 82 4 H 1S 0.01530 0.00737 0.00347 0.00000 -0.00096 83 2S 0.02361 0.01033 0.00542 0.00000 -0.00116 84 3S 0.01298 0.00414 0.00683 0.00000 0.00033 85 4PX -0.00170 -0.00101 -0.00012 0.00000 0.00024 86 4PY -0.00056 0.00011 0.00009 0.00000 0.00007 87 4PZ 0.00000 0.00000 0.00000 0.00038 0.00000 88 5 O 1S 0.01920 -0.00120 0.00508 0.00000 0.00004 89 2S 0.02599 -0.00116 0.00731 0.00000 0.00004 90 2PX -0.06246 0.01277 -0.00883 0.00000 -0.00057 91 2PY 0.03331 -0.00992 0.00075 0.00000 0.00080 92 2PZ 0.00000 0.00000 0.00000 -0.00212 0.00000 93 3S -0.05914 0.00058 -0.01847 0.00000 0.00002 94 3PX -0.09044 0.01852 -0.01275 0.00000 -0.00083 95 3PY 0.04902 -0.01434 0.00129 0.00000 0.00117 96 3PZ 0.00000 0.00000 0.00000 -0.00313 0.00000 97 4S -0.04846 0.00045 -0.01510 0.00000 0.00005 98 4PX -0.08006 0.01652 -0.01170 0.00000 -0.00076 99 4PY 0.04267 -0.01280 0.00125 0.00000 0.00092 100 4PZ 0.00000 0.00000 0.00000 -0.00264 0.00000 101 5S 0.00462 -0.00114 0.00056 0.00000 0.00003 102 5PX -0.01628 0.00469 -0.00178 0.00000 -0.00011 103 5PY 0.00532 -0.00170 0.00067 0.00000 -0.00002 104 5PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 105 6D 0 0.00001 -0.00005 -0.00005 0.00000 0.00001 106 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00003 0.00000 108 6D+2 0.00149 -0.00029 0.00013 0.00000 0.00003 109 6D-2 0.00042 -0.00006 0.00008 0.00000 0.00000 110 7D 0 0.00016 -0.00017 -0.00011 0.00000 0.00002 111 7D+1 0.00000 0.00000 0.00000 0.00009 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00018 0.00000 113 7D+2 0.00596 -0.00100 0.00074 0.00000 0.00010 114 7D-2 0.00193 -0.00030 0.00036 0.00000 0.00000 115 6 H 1S -0.01389 0.00637 -0.00260 0.00000 -0.00020 116 2S -0.02189 0.00944 -0.00422 0.00000 -0.00026 117 3S -0.01674 0.00727 -0.00093 0.00000 0.00000 118 4PX -0.00108 0.00053 -0.00034 0.00000 -0.00006 119 4PY -0.00043 0.00004 -0.00034 0.00000 0.00002 120 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 46 47 48 49 50 46 6D+1 0.00022 47 6D-1 0.00029 0.00047 48 6D+2 0.00000 0.00000 0.00168 49 6D-2 0.00000 0.00000 0.00029 0.00137 50 7D 0 0.00000 0.00000 0.00023 -0.00001 0.00016 51 7D+1 0.00032 0.00039 0.00000 0.00000 0.00000 52 7D-1 0.00034 0.00071 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00378 0.00169 0.00014 54 7D-2 0.00000 0.00000 0.00087 0.00164 0.00024 55 3 O 1S 0.00000 0.00000 0.00130 -0.00291 -0.00097 56 2S 0.00000 0.00000 0.00201 -0.00446 -0.00078 57 2PX 0.00000 0.00000 -0.01395 -0.00079 -0.00162 58 2PY 0.00000 0.00000 0.00463 0.01109 -0.00044 59 2PZ -0.00489 -0.00687 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 -0.00567 0.01219 -0.00033 61 3PX 0.00000 0.00000 -0.02020 -0.00125 -0.00234 62 3PY 0.00000 0.00000 0.00678 0.01590 -0.00060 63 3PZ -0.00724 -0.01017 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 -0.00122 0.00495 0.00025 65 4PX 0.00000 0.00000 -0.01688 -0.00328 -0.00203 66 4PY 0.00000 0.00000 0.00812 0.01127 -0.00013 67 4PZ -0.00591 -0.00834 0.00000 0.00000 0.00000 68 5S 0.00000 0.00000 0.00095 -0.00229 0.00010 69 5PX 0.00000 0.00000 -0.00457 -0.00186 -0.00046 70 5PY 0.00000 0.00000 0.00192 0.00159 0.00013 71 5PZ -0.00032 -0.00065 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00012 -0.00026 0.00004 73 6D+1 -0.00009 -0.00012 0.00000 0.00000 0.00000 74 6D-1 -0.00014 -0.00019 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 -0.00009 -0.00028 0.00002 76 6D-2 0.00000 0.00000 -0.00029 0.00042 -0.00005 77 7D 0 0.00000 0.00000 0.00009 -0.00036 0.00004 78 7D+1 -0.00038 -0.00051 0.00000 0.00000 0.00000 79 7D-1 -0.00062 -0.00084 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 -0.00056 -0.00055 -0.00003 81 7D-2 0.00000 0.00000 -0.00060 0.00050 -0.00008 82 4 H 1S 0.00000 0.00000 0.00693 0.00049 0.00161 83 2S 0.00000 0.00000 0.01034 0.00076 0.00243 84 3S 0.00000 0.00000 0.00769 0.00267 0.00051 85 4PX 0.00000 0.00000 -0.00055 0.00017 -0.00025 86 4PY 0.00000 0.00000 0.00005 -0.00031 -0.00002 87 4PZ -0.00022 -0.00027 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 -0.00012 -0.00035 -0.00020 89 2S 0.00000 0.00000 -0.00016 -0.00060 -0.00033 90 2PX 0.00000 0.00000 -0.00055 0.00064 -0.00286 91 2PY 0.00000 0.00000 0.00107 -0.00292 0.00182 92 2PZ 0.00008 0.00345 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00038 0.00202 0.00105 94 3PX 0.00000 0.00000 -0.00091 0.00094 -0.00417 95 3PY 0.00000 0.00000 0.00159 -0.00422 0.00266 96 3PZ 0.00012 0.00510 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 0.00249 0.00169 0.00087 98 4PX 0.00000 0.00000 -0.00122 0.00125 -0.00371 99 4PY 0.00000 0.00000 0.00022 -0.00369 0.00241 100 4PZ 0.00014 0.00423 0.00000 0.00000 0.00000 101 5S 0.00000 0.00000 0.00150 0.00039 0.00024 102 5PX 0.00000 0.00000 0.00083 0.00087 -0.00095 103 5PY 0.00000 0.00000 -0.00071 -0.00114 0.00026 104 5PZ 0.00030 0.00064 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00002 -0.00005 0.00000 106 6D+1 0.00000 -0.00006 0.00000 0.00000 0.00000 107 6D-1 0.00001 -0.00008 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00012 -0.00002 0.00005 109 6D-2 0.00000 0.00000 0.00000 0.00009 0.00003 110 7D 0 0.00000 0.00000 0.00001 -0.00004 0.00002 111 7D+1 0.00004 -0.00021 0.00000 0.00000 0.00000 112 7D-1 0.00004 -0.00037 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00053 0.00009 0.00023 114 7D-2 0.00000 0.00000 0.00012 0.00011 0.00008 115 6 H 1S 0.00000 0.00000 0.00164 -0.00070 -0.00201 116 2S 0.00000 0.00000 0.00226 -0.00079 -0.00294 117 3S 0.00000 0.00000 0.00354 0.00211 -0.00116 118 4PX 0.00000 0.00000 -0.00009 -0.00037 -0.00029 119 4PY 0.00000 0.00000 -0.00005 0.00013 0.00003 120 4PZ -0.00005 0.00008 0.00000 0.00000 0.00000 51 52 53 54 55 51 7D+1 0.00045 52 7D-1 0.00043 0.00127 53 7D+2 0.00000 0.00000 0.01048 54 7D-2 0.00000 0.00000 0.00264 0.00246 55 3 O 1S 0.00000 0.00000 0.00135 -0.00323 0.63979 56 2S 0.00000 0.00000 0.00136 -0.00446 0.56923 57 2PX 0.00000 0.00000 -0.03312 -0.00519 0.00592 58 2PY 0.00000 0.00000 0.02006 0.01419 0.00941 59 2PZ -0.00681 -0.00910 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 -0.00145 0.01046 -0.13423 61 3PX 0.00000 0.00000 -0.04800 -0.00768 0.00663 62 3PY 0.00000 0.00000 0.02908 0.02037 0.01086 63 3PZ -0.01007 -0.01347 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 0.00387 0.00296 -0.14266 65 4PX 0.00000 0.00000 -0.04085 -0.00927 0.00541 66 4PY 0.00000 0.00000 0.02838 0.01516 0.00585 67 4PZ -0.00822 -0.01109 0.00000 0.00000 0.00000 68 5S 0.00000 0.00000 0.00112 -0.00296 -0.00483 69 5PX 0.00000 0.00000 -0.01141 -0.00337 -0.00051 70 5PY 0.00000 0.00000 0.00546 0.00229 -0.00021 71 5PZ -0.00041 -0.00114 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00005 -0.00026 -0.00003 73 6D+1 -0.00013 -0.00016 0.00000 0.00000 0.00000 74 6D-1 -0.00020 -0.00023 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 -0.00054 -0.00035 0.00010 76 6D-2 0.00000 0.00000 -0.00037 0.00039 -0.00036 77 7D 0 0.00000 0.00000 -0.00010 -0.00037 0.00039 78 7D+1 -0.00054 -0.00064 0.00000 0.00000 0.00000 79 7D-1 -0.00087 -0.00107 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 -0.00192 -0.00089 0.00095 81 7D-2 0.00000 0.00000 -0.00104 0.00034 -0.00159 82 4 H 1S 0.00000 0.00000 0.01091 0.00296 0.00267 83 2S 0.00000 0.00000 0.01635 0.00452 0.00347 84 3S 0.00000 0.00000 0.01919 0.00446 0.00345 85 4PX 0.00000 0.00000 -0.00017 -0.00012 -0.00015 86 4PY 0.00000 0.00000 0.00003 -0.00040 0.00089 87 4PZ -0.00031 -0.00031 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 0.00133 -0.00006 0.00016 89 2S 0.00000 0.00000 0.00086 -0.00022 0.00023 90 2PX 0.00000 0.00000 0.00960 -0.00504 -0.00035 91 2PY 0.00000 0.00000 -0.00189 -0.00051 0.00183 92 2PZ -0.00043 0.00925 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00185 0.00129 -0.00039 94 3PX 0.00000 0.00000 0.01367 -0.00730 -0.00076 95 3PY 0.00000 0.00000 -0.00281 -0.00065 0.00293 96 3PZ -0.00064 0.01369 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 0.00927 0.00077 -0.00397 98 4PX 0.00000 0.00000 0.01040 -0.00590 -0.00023 99 4PY 0.00000 0.00000 -0.00661 -0.00034 0.00302 100 4PZ -0.00045 0.01127 0.00000 0.00000 0.00000 101 5S 0.00000 0.00000 0.00463 0.00070 -0.00464 102 5PX 0.00000 0.00000 0.00524 -0.00066 0.00056 103 5PY 0.00000 0.00000 -0.00315 -0.00088 0.00108 104 5PZ 0.00039 0.00114 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00012 -0.00007 0.00004 106 6D+1 0.00001 -0.00016 0.00000 0.00000 0.00000 107 6D-1 0.00003 -0.00024 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00016 0.00009 0.00002 109 6D-2 0.00000 0.00000 -0.00018 0.00017 -0.00006 110 7D 0 0.00000 0.00000 0.00009 -0.00003 0.00006 111 7D+1 0.00009 -0.00065 0.00000 0.00000 0.00000 112 7D-1 0.00012 -0.00109 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00069 0.00059 0.00026 114 7D-2 0.00000 0.00000 -0.00010 0.00031 -0.00008 115 6 H 1S 0.00000 0.00000 0.00773 -0.00385 0.00039 116 2S 0.00000 0.00000 0.01114 -0.00539 0.00145 117 3S 0.00000 0.00000 0.01327 0.00057 0.00085 118 4PX 0.00000 0.00000 0.00005 -0.00085 -0.00005 119 4PY 0.00000 0.00000 -0.00024 0.00017 -0.00010 120 4PZ -0.00010 0.00031 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.52371 57 2PX 0.00918 0.16891 58 2PY 0.01467 -0.01918 0.15333 59 2PZ 0.00000 0.00000 0.00000 0.11051 60 3S -0.22730 -0.02631 -0.04377 0.00000 0.70272 61 3PX 0.01080 0.24363 -0.03032 0.00000 -0.03288 62 3PY 0.01774 -0.03079 0.21860 0.00000 -0.05630 63 3PZ 0.00000 0.00000 0.00000 0.16356 0.00000 64 4S -0.21857 -0.08194 -0.10455 0.00000 0.60462 65 4PX 0.00977 0.19221 -0.04790 0.00000 -0.03228 66 4PY 0.01256 -0.05580 0.15690 0.00000 -0.04945 67 4PZ 0.00000 0.00000 0.00000 0.13380 0.00000 68 5S -0.00878 -0.02224 -0.03853 0.00000 0.02991 69 5PX -0.00044 0.03821 -0.02130 0.00000 0.00034 70 5PY -0.00015 -0.01241 0.01372 0.00000 -0.00018 71 5PZ 0.00000 0.00000 0.00000 0.00841 0.00000 72 6D 0 0.00006 -0.00200 -0.00305 0.00000 -0.00048 73 6D+1 0.00000 0.00000 0.00000 0.00202 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00312 0.00000 75 6D+2 0.00027 0.00157 -0.00408 0.00000 -0.00110 76 6D-2 -0.00075 0.00450 0.00382 0.00000 0.00263 77 7D 0 0.00032 -0.00231 -0.00475 0.00000 0.00021 78 7D+1 0.00000 0.00000 0.00000 0.00852 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.01385 0.00000 80 7D+2 0.00122 0.00896 -0.00975 0.00000 -0.00240 81 7D-2 -0.00233 0.00861 0.00342 0.00000 0.00587 82 4 H 1S 0.00461 -0.02565 0.00257 0.00000 -0.01590 83 2S 0.00659 -0.04046 0.00317 0.00000 -0.02451 84 3S 0.00370 -0.05642 0.02364 0.00000 -0.00486 85 4PX -0.00065 -0.00059 0.00107 0.00000 0.00355 86 4PY 0.00103 -0.00230 -0.00203 0.00000 -0.00168 87 4PZ 0.00000 0.00000 0.00000 0.00475 0.00000 88 5 O 1S 0.00023 0.00035 -0.00183 0.00000 -0.00039 89 2S 0.00037 0.00061 -0.00308 0.00000 -0.00085 90 2PX -0.00061 0.00393 0.00205 0.00000 0.00185 91 2PY 0.00308 0.00205 -0.01339 0.00000 -0.01044 92 2PZ 0.00000 0.00000 0.00000 -0.02232 0.00000 93 3S -0.00085 -0.00185 0.01044 0.00000 0.00297 94 3PX -0.00117 0.00632 0.00277 0.00000 0.00317 95 3PY 0.00476 0.00276 -0.01978 0.00000 -0.01543 96 3PZ 0.00000 0.00000 0.00000 -0.03295 0.00000 97 4S -0.00493 -0.01616 0.01408 0.00000 0.00869 98 4PX -0.00033 0.01188 0.00367 0.00000 0.00094 99 4PY 0.00442 0.00738 -0.01968 0.00000 -0.01237 100 4PZ 0.00000 0.00000 0.00000 -0.02803 0.00000 101 5S -0.00595 -0.01131 0.00418 0.00000 0.01201 102 5PX 0.00048 -0.00330 0.00487 0.00000 0.00009 103 5PY 0.00183 0.00229 -0.00445 0.00000 -0.00587 104 5PZ 0.00000 0.00000 0.00000 -0.00812 0.00000 105 6D 0 0.00007 0.00007 -0.00018 0.00000 -0.00021 106 6D+1 0.00000 0.00000 0.00000 0.00033 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00029 0.00000 108 6D+2 0.00005 -0.00013 0.00007 0.00000 -0.00027 109 6D-2 -0.00009 -0.00005 0.00041 0.00000 0.00029 110 7D 0 0.00008 0.00040 -0.00016 0.00000 -0.00019 111 7D+1 0.00000 0.00000 0.00000 0.00077 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00177 0.00000 113 7D+2 0.00024 -0.00196 0.00099 0.00000 -0.00014 114 7D-2 -0.00015 -0.00115 0.00095 0.00000 0.00056 115 6 H 1S 0.00076 0.00056 -0.00105 0.00000 -0.00306 116 2S 0.00243 0.00405 0.00005 0.00000 -0.00799 117 3S 0.00042 -0.01787 0.01297 0.00000 0.00197 118 4PX 0.00007 0.00186 -0.00142 0.00000 -0.00081 119 4PY -0.00009 0.00180 -0.00026 0.00000 0.00011 120 4PZ 0.00000 0.00000 0.00000 0.00027 0.00000 61 62 63 64 65 61 3PX 0.35150 62 3PY -0.04814 0.31178 63 3PZ 0.00000 0.00000 0.24208 64 4S -0.11254 -0.14253 0.00000 0.58306 65 4PX 0.27768 -0.07214 0.00000 -0.08083 0.22478 66 4PY -0.08312 0.22435 0.00000 -0.09408 -0.08944 67 4PZ 0.00000 0.00000 0.19803 0.00000 0.00000 68 5S -0.03121 -0.05428 0.00000 0.05510 -0.01788 69 5PX 0.05536 -0.03098 0.00000 -0.00545 0.04785 70 5PY -0.01809 0.01968 0.00000 -0.00094 -0.01707 71 5PZ 0.00000 0.00000 0.01244 0.00000 0.00000 72 6D 0 -0.00284 -0.00431 0.00000 0.00199 -0.00168 73 6D+1 0.00000 0.00000 0.00299 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00462 0.00000 0.00000 75 6D+2 0.00233 -0.00586 0.00000 0.00056 0.00235 76 6D-2 0.00644 0.00537 0.00000 -0.00167 0.00422 77 7D 0 -0.00326 -0.00673 0.00000 0.00346 -0.00173 78 7D+1 0.00000 0.00000 0.01261 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.02050 0.00000 0.00000 80 7D+2 0.01308 -0.01413 0.00000 -0.00043 0.01138 81 7D-2 0.01241 0.00476 0.00000 -0.00036 0.00877 82 4 H 1S -0.03696 0.00371 0.00000 -0.00619 -0.03677 83 2S -0.05831 0.00466 0.00000 -0.00841 -0.05694 84 3S -0.08155 0.03441 0.00000 0.01055 -0.06996 85 4PX -0.00086 0.00157 0.00000 0.00336 0.00025 86 4PY -0.00329 -0.00284 0.00000 0.00068 -0.00196 87 4PZ 0.00000 0.00000 0.00703 0.00000 0.00000 88 5 O 1S 0.00076 -0.00293 0.00000 -0.00397 0.00023 89 2S 0.00117 -0.00476 0.00000 -0.00493 0.00033 90 2PX 0.00632 0.00276 0.00000 0.01616 0.01188 91 2PY 0.00277 -0.01978 0.00000 -0.01408 0.00367 92 2PZ 0.00000 0.00000 -0.03295 0.00000 0.00000 93 3S -0.00317 0.01543 0.00000 0.00869 -0.00094 94 3PX 0.01006 0.00373 0.00000 0.02363 0.01792 95 3PY 0.00373 -0.02918 0.00000 -0.02052 0.00494 96 3PZ 0.00000 0.00000 -0.04866 0.00000 0.00000 97 4S -0.02363 0.02052 0.00000 0.01690 -0.01616 98 4PX 0.01792 0.00494 0.00000 0.01616 0.02168 99 4PY 0.01038 -0.02877 0.00000 -0.01862 0.00949 100 4PZ 0.00000 0.00000 -0.04138 0.00000 0.00000 101 5S -0.01628 0.00609 0.00000 0.01235 -0.01299 102 5PX -0.00458 0.00689 0.00000 0.00491 -0.00321 103 5PY 0.00325 -0.00636 0.00000 -0.00613 0.00354 104 5PZ 0.00000 0.00000 -0.01201 0.00000 0.00000 105 6D 0 0.00010 -0.00028 0.00000 -0.00013 0.00019 106 6D+1 0.00000 0.00000 0.00049 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00042 0.00000 0.00000 108 6D+2 -0.00020 0.00007 0.00000 -0.00054 -0.00029 109 6D-2 -0.00008 0.00061 0.00000 -0.00002 -0.00033 110 7D 0 0.00058 -0.00026 0.00000 -0.00035 0.00057 111 7D+1 0.00000 0.00000 0.00114 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00260 0.00000 0.00000 113 7D+2 -0.00287 0.00137 0.00000 -0.00107 -0.00305 114 7D-2 -0.00169 0.00139 0.00000 0.00011 -0.00182 115 6 H 1S 0.00130 -0.00208 0.00000 0.00473 0.00245 116 2S 0.00652 -0.00088 0.00000 0.00214 0.00695 117 3S -0.02555 0.01847 0.00000 0.01127 -0.02161 118 4PX 0.00275 -0.00212 0.00000 -0.00025 0.00263 119 4PY 0.00259 -0.00041 0.00000 -0.00048 0.00180 120 4PZ 0.00000 0.00000 0.00040 0.00000 0.00000 66 67 68 69 70 66 4PY 0.16970 67 4PZ 0.00000 0.16201 68 5S -0.03278 0.00000 0.01612 69 5PX -0.03089 0.00000 -0.00109 0.01379 70 5PY 0.01743 0.00000 -0.00066 -0.00611 0.00394 71 5PZ 0.00000 0.01024 0.00000 0.00000 0.00000 72 6D 0 -0.00256 0.00000 0.00113 -0.00009 -0.00011 73 6D+1 0.00000 0.00244 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00377 0.00000 0.00000 0.00000 75 6D+2 -0.00423 0.00000 0.00089 0.00050 -0.00023 76 6D-2 0.00278 0.00000 -0.00168 0.00041 0.00010 77 7D 0 -0.00423 0.00000 0.00166 0.00010 -0.00019 78 7D+1 0.00000 0.01031 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.01676 0.00000 0.00000 0.00000 80 7D+2 -0.01110 0.00000 0.00153 0.00201 -0.00060 81 7D-2 0.00158 0.00000 -0.00208 0.00109 -0.00011 82 4 H 1S 0.01214 0.00000 0.00245 -0.01958 0.00653 83 2S 0.01793 0.00000 0.00415 -0.02900 0.00993 84 3S 0.03986 0.00000 0.00559 -0.02281 0.01105 85 4PX 0.00085 0.00000 0.00034 0.00147 -0.00008 86 4PY -0.00156 0.00000 0.00089 -0.00003 -0.00034 87 4PZ 0.00000 0.00574 0.00000 0.00000 0.00000 88 5 O 1S -0.00302 0.00000 -0.00464 -0.00056 -0.00108 89 2S -0.00442 0.00000 -0.00595 -0.00048 -0.00183 90 2PX 0.00738 0.00000 0.01131 -0.00330 0.00229 91 2PY -0.01968 0.00000 -0.00418 0.00487 -0.00445 92 2PZ 0.00000 -0.02803 0.00000 0.00000 0.00000 93 3S 0.01237 0.00000 0.01201 -0.00009 0.00587 94 3PX 0.01038 0.00000 0.01628 -0.00458 0.00325 95 3PY -0.02877 0.00000 -0.00609 0.00689 -0.00636 96 3PZ 0.00000 -0.04138 0.00000 0.00000 0.00000 97 4S 0.01862 0.00000 0.01235 -0.00491 0.00613 98 4PX 0.00949 0.00000 0.01299 -0.00321 0.00354 99 4PY -0.02885 0.00000 -0.00615 0.00850 -0.00658 100 4PZ 0.00000 -0.03515 0.00000 0.00000 0.00000 101 5S 0.00615 0.00000 0.00138 -0.00345 0.00139 102 5PX 0.00850 0.00000 0.00345 -0.00413 0.00306 103 5PY -0.00658 0.00000 -0.00139 0.00306 -0.00279 104 5PZ 0.00000 -0.00990 0.00000 0.00000 0.00000 105 6D 0 -0.00024 0.00000 0.00002 0.00004 -0.00006 106 6D+1 0.00000 0.00042 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00038 0.00000 0.00000 0.00000 108 6D+2 -0.00001 0.00000 -0.00023 -0.00010 0.00007 109 6D-2 0.00045 0.00000 -0.00013 -0.00007 0.00015 110 7D 0 -0.00034 0.00000 -0.00008 0.00014 -0.00007 111 7D+1 0.00000 0.00102 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00227 0.00000 0.00000 0.00000 113 7D+2 0.00110 0.00000 -0.00077 -0.00085 0.00055 114 7D-2 0.00112 0.00000 -0.00027 -0.00031 0.00027 115 6 H 1S 0.00234 0.00000 0.00430 -0.00440 0.00316 116 2S 0.00452 0.00000 0.00550 -0.00609 0.00486 117 3S 0.02210 0.00000 0.00598 -0.01231 0.00796 118 4PX -0.00170 0.00000 0.00019 0.00047 -0.00030 119 4PY -0.00048 0.00000 -0.00012 0.00012 0.00025 120 4PZ 0.00000 0.00028 0.00000 0.00000 0.00000 71 72 73 74 75 71 5PZ 0.00103 72 6D 0 0.00000 0.00010 73 6D+1 0.00015 0.00000 0.00004 74 6D-1 0.00022 0.00000 0.00006 0.00009 75 6D+2 0.00000 0.00007 0.00000 0.00000 0.00015 76 6D-2 0.00000 -0.00016 0.00000 0.00000 -0.00007 77 7D 0 0.00000 0.00014 0.00000 0.00000 0.00011 78 7D+1 0.00059 0.00000 0.00016 0.00024 0.00000 79 7D-1 0.00099 0.00000 0.00025 0.00039 0.00000 80 7D+2 0.00000 0.00010 0.00000 0.00000 0.00042 81 7D-2 0.00000 -0.00022 0.00000 0.00000 -0.00003 82 4 H 1S 0.00000 0.00031 0.00000 0.00000 0.00094 83 2S 0.00000 0.00052 0.00000 0.00000 0.00139 84 3S 0.00000 0.00033 0.00000 0.00000 -0.00021 85 4PX 0.00000 -0.00001 0.00000 0.00000 -0.00017 86 4PY 0.00000 0.00008 0.00000 0.00000 0.00002 87 4PZ 0.00029 0.00000 0.00009 0.00014 0.00000 88 5 O 1S 0.00000 0.00004 0.00000 0.00000 0.00002 89 2S 0.00000 0.00007 0.00000 0.00000 0.00005 90 2PX 0.00000 -0.00007 0.00000 0.00000 0.00013 91 2PY 0.00000 0.00018 0.00000 0.00000 -0.00007 92 2PZ -0.00812 0.00000 -0.00033 -0.00029 0.00000 93 3S 0.00000 -0.00021 0.00000 0.00000 -0.00027 94 3PX 0.00000 -0.00010 0.00000 0.00000 0.00020 95 3PY 0.00000 0.00028 0.00000 0.00000 -0.00007 96 3PZ -0.01201 0.00000 -0.00049 -0.00042 0.00000 97 4S 0.00000 -0.00013 0.00000 0.00000 -0.00054 98 4PX 0.00000 -0.00019 0.00000 0.00000 0.00029 99 4PY 0.00000 0.00024 0.00000 0.00000 0.00001 100 4PZ -0.00990 0.00000 -0.00042 -0.00038 0.00000 101 5S 0.00000 0.00002 0.00000 0.00000 -0.00023 102 5PX 0.00000 -0.00004 0.00000 0.00000 0.00010 103 5PY 0.00000 0.00006 0.00000 0.00000 -0.00007 104 5PZ -0.00103 0.00000 -0.00014 -0.00021 0.00000 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00014 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00021 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 111 7D+1 0.00057 0.00000 0.00001 -0.00001 0.00000 112 7D-1 0.00095 0.00000 0.00002 0.00001 0.00000 113 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 114 7D-2 0.00000 -0.00001 0.00000 0.00000 -0.00002 115 6 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00032 116 2S 0.00000 -0.00010 0.00000 0.00000 0.00048 117 3S 0.00000 0.00000 0.00000 0.00000 0.00015 118 4PX 0.00000 -0.00001 0.00000 0.00000 0.00003 119 4PY 0.00000 -0.00002 0.00000 0.00000 0.00006 120 4PZ -0.00027 0.00000 0.00001 0.00002 0.00000 76 77 78 79 80 76 6D-2 0.00028 77 7D 0 -0.00022 0.00022 78 7D+1 0.00000 0.00000 0.00067 79 7D-1 0.00000 0.00000 0.00108 0.00175 80 7D+2 0.00000 0.00018 0.00000 0.00000 0.00135 81 7D-2 0.00043 -0.00031 0.00000 0.00000 0.00025 82 4 H 1S -0.00022 -0.00011 0.00000 0.00000 0.00213 83 2S -0.00045 -0.00005 0.00000 0.00000 0.00302 84 3S -0.00078 0.00013 0.00000 0.00000 -0.00124 85 4PX -0.00004 0.00006 0.00000 0.00000 -0.00043 86 4PY -0.00016 0.00010 0.00000 0.00000 -0.00007 87 4PZ 0.00000 0.00000 0.00038 0.00061 0.00000 88 5 O 1S -0.00006 0.00006 0.00000 0.00000 0.00026 89 2S -0.00009 0.00008 0.00000 0.00000 0.00024 90 2PX 0.00005 -0.00040 0.00000 0.00000 0.00196 91 2PY -0.00041 0.00016 0.00000 0.00000 -0.00099 92 2PZ 0.00000 0.00000 -0.00077 -0.00177 0.00000 93 3S 0.00029 -0.00019 0.00000 0.00000 -0.00014 94 3PX 0.00008 -0.00058 0.00000 0.00000 0.00287 95 3PY -0.00061 0.00026 0.00000 0.00000 -0.00137 96 3PZ 0.00000 0.00000 -0.00114 -0.00260 0.00000 97 4S -0.00002 -0.00035 0.00000 0.00000 -0.00107 98 4PX 0.00033 -0.00057 0.00000 0.00000 0.00305 99 4PY -0.00045 0.00034 0.00000 0.00000 -0.00110 100 4PZ 0.00000 0.00000 -0.00102 -0.00227 0.00000 101 5S -0.00013 -0.00008 0.00000 0.00000 -0.00077 102 5PX 0.00007 -0.00014 0.00000 0.00000 0.00085 103 5PY -0.00015 0.00007 0.00000 0.00000 -0.00055 104 5PZ 0.00000 0.00000 -0.00057 -0.00095 0.00000 105 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00001 0.00002 0.00000 107 6D-1 0.00000 0.00000 -0.00001 0.00001 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 109 6D-2 0.00002 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 111 7D+1 0.00000 0.00000 -0.00002 0.00002 0.00000 112 7D-1 0.00000 0.00000 0.00002 0.00009 0.00000 113 7D+2 0.00000 0.00000 0.00000 0.00000 -0.00009 114 7D-2 0.00001 0.00001 0.00000 0.00000 -0.00011 115 6 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00194 116 2S 0.00012 -0.00041 0.00000 0.00000 0.00301 117 3S -0.00001 -0.00020 0.00000 0.00000 0.00122 118 4PX 0.00000 -0.00003 0.00000 0.00000 0.00020 119 4PY 0.00006 0.00000 0.00000 0.00000 0.00023 120 4PZ 0.00000 0.00000 0.00006 0.00008 0.00000 81 82 83 84 85 81 7D-2 0.00074 82 4 H 1S 0.00033 0.08150 83 2S 0.00023 0.11726 0.16908 84 3S -0.00161 0.03905 0.05758 0.04270 85 4PX -0.00023 -0.01142 -0.01627 -0.00299 0.00187 86 4PY -0.00022 -0.00009 -0.00017 -0.00008 -0.00001 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 O 1S -0.00008 0.00039 0.00145 0.00085 0.00005 89 2S -0.00015 0.00076 0.00243 0.00042 -0.00007 90 2PX 0.00115 -0.00056 -0.00405 0.01787 0.00186 91 2PY -0.00095 0.00105 -0.00005 -0.01297 -0.00142 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00056 -0.00306 -0.00799 0.00197 0.00081 94 3PX 0.00169 -0.00130 -0.00652 0.02555 0.00275 95 3PY -0.00139 0.00208 0.00088 -0.01847 -0.00212 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S 0.00011 0.00473 0.00214 0.01127 0.00025 98 4PX 0.00182 -0.00245 -0.00695 0.02161 0.00263 99 4PY -0.00112 -0.00234 -0.00452 -0.02210 -0.00170 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5S -0.00027 0.00430 0.00550 0.00598 -0.00019 102 5PX 0.00031 0.00440 0.00609 0.01231 0.00047 103 5PY -0.00027 -0.00316 -0.00486 -0.00796 -0.00030 104 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D 0 -0.00001 -0.00002 -0.00010 0.00000 0.00001 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 -0.00002 0.00032 0.00048 0.00015 -0.00003 109 6D-2 0.00001 -0.00001 0.00012 -0.00001 0.00000 110 7D 0 0.00001 -0.00023 -0.00041 -0.00020 0.00003 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 -0.00011 0.00194 0.00301 0.00122 -0.00020 114 7D-2 -0.00005 0.00025 0.00057 0.00015 -0.00003 115 6 H 1S 0.00025 0.00769 0.01045 0.01817 0.00059 116 2S 0.00057 0.01045 0.01416 0.02626 0.00099 117 3S 0.00015 0.01817 0.02626 0.03048 -0.00017 118 4PX 0.00003 -0.00059 -0.00099 0.00017 0.00014 119 4PY 0.00011 0.00037 0.00064 0.00015 -0.00003 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4PY 0.00017 87 4PZ 0.00000 0.00022 88 5 O 1S 0.00010 0.00000 0.63979 89 2S 0.00009 0.00000 0.56923 0.52371 90 2PX 0.00180 0.00000 -0.00592 -0.00918 0.16891 91 2PY -0.00026 0.00000 -0.00941 -0.01467 -0.01918 92 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 93 3S -0.00011 0.00000 -0.13423 -0.22730 0.02631 94 3PX 0.00259 0.00000 -0.00663 -0.01080 0.24363 95 3PY -0.00041 0.00000 -0.01086 -0.01774 -0.03079 96 3PZ 0.00000 0.00040 0.00000 0.00000 0.00000 97 4S 0.00048 0.00000 -0.14266 -0.21857 0.08194 98 4PX 0.00180 0.00000 -0.00541 -0.00977 0.19221 99 4PY -0.00048 0.00000 -0.00585 -0.01256 -0.05580 100 4PZ 0.00000 0.00028 0.00000 0.00000 0.00000 101 5S 0.00012 0.00000 -0.00483 -0.00878 0.02224 102 5PX 0.00012 0.00000 0.00051 0.00044 0.03821 103 5PY 0.00025 0.00000 0.00021 0.00015 -0.01241 104 5PZ 0.00000 -0.00027 0.00000 0.00000 0.00000 105 6D 0 0.00002 0.00000 -0.00003 0.00006 0.00200 106 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 107 6D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 108 6D+2 -0.00006 0.00000 0.00010 0.00027 -0.00157 109 6D-2 -0.00006 0.00000 -0.00036 -0.00075 -0.00450 110 7D 0 0.00000 0.00000 0.00039 0.00032 0.00231 111 7D+1 0.00000 -0.00006 0.00000 0.00000 0.00000 112 7D-1 0.00000 -0.00008 0.00000 0.00000 0.00000 113 7D+2 -0.00023 0.00000 0.00095 0.00122 -0.00896 114 7D-2 -0.00011 0.00000 -0.00159 -0.00233 -0.00861 115 6 H 1S -0.00037 0.00000 0.00267 0.00461 0.02565 116 2S -0.00064 0.00000 0.00347 0.00659 0.04046 117 3S -0.00015 0.00000 0.00345 0.00370 0.05642 118 4PX -0.00003 0.00000 0.00015 0.00065 -0.00059 119 4PY -0.00011 0.00000 -0.00089 -0.00103 -0.00230 120 4PZ 0.00000 0.00007 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 0.15333 92 2PZ 0.00000 0.11051 93 3S 0.04377 0.00000 0.70272 94 3PX -0.03032 0.00000 0.03288 0.35150 95 3PY 0.21860 0.00000 0.05630 -0.04814 0.31178 96 3PZ 0.00000 0.16356 0.00000 0.00000 0.00000 97 4S 0.10455 0.00000 0.60462 0.11254 0.14253 98 4PX -0.04790 0.00000 0.03228 0.27768 -0.07214 99 4PY 0.15690 0.00000 0.04945 -0.08312 0.22435 100 4PZ 0.00000 0.13380 0.00000 0.00000 0.00000 101 5S 0.03853 0.00000 0.02991 0.03121 0.05428 102 5PX -0.02130 0.00000 -0.00034 0.05536 -0.03098 103 5PY 0.01372 0.00000 0.00018 -0.01809 0.01968 104 5PZ 0.00000 0.00841 0.00000 0.00000 0.00000 105 6D 0 0.00305 0.00000 -0.00048 0.00284 0.00431 106 6D+1 0.00000 -0.00202 0.00000 0.00000 0.00000 107 6D-1 0.00000 -0.00312 0.00000 0.00000 0.00000 108 6D+2 0.00408 0.00000 -0.00110 -0.00233 0.00586 109 6D-2 -0.00382 0.00000 0.00263 -0.00644 -0.00537 110 7D 0 0.00475 0.00000 0.00021 0.00326 0.00673 111 7D+1 0.00000 -0.00852 0.00000 0.00000 0.00000 112 7D-1 0.00000 -0.01385 0.00000 0.00000 0.00000 113 7D+2 0.00975 0.00000 -0.00240 -0.01308 0.01413 114 7D-2 -0.00342 0.00000 0.00587 -0.01241 -0.00476 115 6 H 1S -0.00257 0.00000 -0.01590 0.03696 -0.00371 116 2S -0.00317 0.00000 -0.02451 0.05831 -0.00466 117 3S -0.02364 0.00000 -0.00486 0.08155 -0.03441 118 4PX 0.00107 0.00000 -0.00355 -0.00086 0.00157 119 4PY -0.00203 0.00000 0.00168 -0.00329 -0.00284 120 4PZ 0.00000 0.00475 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 0.24208 97 4S 0.00000 0.58306 98 4PX 0.00000 0.08083 0.22478 99 4PY 0.00000 0.09408 -0.08944 0.16970 100 4PZ 0.19803 0.00000 0.00000 0.00000 0.16201 101 5S 0.00000 0.05510 0.01788 0.03278 0.00000 102 5PX 0.00000 0.00545 0.04785 -0.03089 0.00000 103 5PY 0.00000 0.00094 -0.01707 0.01743 0.00000 104 5PZ 0.01244 0.00000 0.00000 0.00000 0.01024 105 6D 0 0.00000 0.00199 0.00168 0.00256 0.00000 106 6D+1 -0.00299 0.00000 0.00000 0.00000 -0.00244 107 6D-1 -0.00462 0.00000 0.00000 0.00000 -0.00377 108 6D+2 0.00000 0.00056 -0.00235 0.00423 0.00000 109 6D-2 0.00000 -0.00167 -0.00422 -0.00278 0.00000 110 7D 0 0.00000 0.00346 0.00173 0.00423 0.00000 111 7D+1 -0.01261 0.00000 0.00000 0.00000 -0.01031 112 7D-1 -0.02050 0.00000 0.00000 0.00000 -0.01676 113 7D+2 0.00000 -0.00043 -0.01138 0.01110 0.00000 114 7D-2 0.00000 -0.00036 -0.00877 -0.00158 0.00000 115 6 H 1S 0.00000 -0.00619 0.03677 -0.01214 0.00000 116 2S 0.00000 -0.00841 0.05694 -0.01793 0.00000 117 3S 0.00000 0.01055 0.06996 -0.03986 0.00000 118 4PX 0.00000 -0.00336 0.00025 0.00085 0.00000 119 4PY 0.00000 -0.00068 -0.00196 -0.00156 0.00000 120 4PZ 0.00703 0.00000 0.00000 0.00000 0.00574 101 102 103 104 105 101 5S 0.01612 102 5PX 0.00109 0.01379 103 5PY 0.00066 -0.00611 0.00394 104 5PZ 0.00000 0.00000 0.00000 0.00103 105 6D 0 0.00113 0.00009 0.00011 0.00000 0.00010 106 6D+1 0.00000 0.00000 0.00000 -0.00015 0.00000 107 6D-1 0.00000 0.00000 0.00000 -0.00022 0.00000 108 6D+2 0.00089 -0.00050 0.00023 0.00000 0.00007 109 6D-2 -0.00168 -0.00041 -0.00010 0.00000 -0.00016 110 7D 0 0.00166 -0.00010 0.00019 0.00000 0.00014 111 7D+1 0.00000 0.00000 0.00000 -0.00059 0.00000 112 7D-1 0.00000 0.00000 0.00000 -0.00099 0.00000 113 7D+2 0.00153 -0.00201 0.00060 0.00000 0.00010 114 7D-2 -0.00208 -0.00109 0.00011 0.00000 -0.00022 115 6 H 1S 0.00245 0.01958 -0.00653 0.00000 0.00031 116 2S 0.00415 0.02900 -0.00993 0.00000 0.00052 117 3S 0.00559 0.02281 -0.01105 0.00000 0.00033 118 4PX -0.00034 0.00147 -0.00008 0.00000 0.00001 119 4PY -0.00089 -0.00003 -0.00034 0.00000 -0.00008 120 4PZ 0.00000 0.00000 0.00000 0.00029 0.00000 106 107 108 109 110 106 6D+1 0.00004 107 6D-1 0.00006 0.00009 108 6D+2 0.00000 0.00000 0.00015 109 6D-2 0.00000 0.00000 -0.00007 0.00028 110 7D 0 0.00000 0.00000 0.00011 -0.00022 0.00022 111 7D+1 0.00016 0.00024 0.00000 0.00000 0.00000 112 7D-1 0.00025 0.00039 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00042 0.00000 0.00018 114 7D-2 0.00000 0.00000 -0.00003 0.00043 -0.00031 115 6 H 1S 0.00000 0.00000 0.00094 -0.00022 -0.00011 116 2S 0.00000 0.00000 0.00139 -0.00045 -0.00005 117 3S 0.00000 0.00000 -0.00021 -0.00078 0.00013 118 4PX 0.00000 0.00000 0.00017 0.00004 -0.00006 119 4PY 0.00000 0.00000 -0.00002 0.00016 -0.00010 120 4PZ -0.00009 -0.00014 0.00000 0.00000 0.00000 111 112 113 114 115 111 7D+1 0.00067 112 7D-1 0.00108 0.00175 113 7D+2 0.00000 0.00000 0.00135 114 7D-2 0.00000 0.00000 0.00025 0.00074 115 6 H 1S 0.00000 0.00000 0.00213 0.00033 0.08150 116 2S 0.00000 0.00000 0.00302 0.00023 0.11726 117 3S 0.00000 0.00000 -0.00124 -0.00161 0.03905 118 4PX 0.00000 0.00000 0.00043 0.00023 0.01142 119 4PY 0.00000 0.00000 0.00007 0.00022 0.00009 120 4PZ -0.00038 -0.00061 0.00000 0.00000 0.00000 116 117 118 119 120 116 2S 0.16908 117 3S 0.05758 0.04270 118 4PX 0.01627 0.00299 0.00187 119 4PY 0.00017 0.00008 -0.00001 0.00017 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00022 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 0.65970 2 2S 0.49350 0.49187 3 2PX 0.00000 0.00000 0.09362 4 2PY 0.00000 0.00000 0.00000 0.09210 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.05476 6 3S -0.02869 -0.06432 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08057 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08138 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05179 10 4S -0.00815 -0.01628 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.01304 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.01103 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.01178 14 5S -0.00050 -0.00109 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00044 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00023 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00035 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 29 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 30 2PX 0.00000 0.00000 0.00002 0.00020 0.00000 31 2PY -0.00001 -0.00001 0.00020 0.00069 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 33 3S -0.00016 -0.00026 0.00096 0.00336 0.00000 34 3PX -0.00019 -0.00034 0.00007 0.00278 0.00000 35 3PY -0.00073 -0.00127 0.00286 0.00827 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00059 37 4S -0.00065 -0.00109 0.00122 0.00283 0.00000 38 4PX -0.00026 -0.00053 -0.00072 0.00165 0.00000 39 4PY -0.00126 -0.00217 0.00145 0.00178 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00083 41 5S 0.00016 0.00046 -0.00007 -0.00017 0.00000 42 5PX 0.00007 0.00011 -0.00005 0.00000 0.00000 43 5PY -0.00009 -0.00005 0.00000 0.00001 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 45 6D 0 0.00000 0.00000 0.00000 0.00002 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001 48 6D+2 0.00000 0.00000 0.00007 0.00009 0.00000 49 6D-2 -0.00001 -0.00001 0.00000 0.00019 0.00000 50 7D 0 -0.00010 -0.00015 -0.00004 0.00008 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00008 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00066 53 7D+2 -0.00041 -0.00067 0.00148 0.00036 0.00000 54 7D-2 -0.00044 -0.00073 0.00001 0.00120 0.00000 55 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 0.00000 -0.00008 0.00000 65 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 66 4PY 0.00007 0.00013 0.00000 -0.00101 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00002 -0.00003 0.00000 0.00001 0.00000 69 5PX 0.00000 0.00000 0.00016 0.00000 0.00000 70 5PY 0.00028 0.00046 0.00000 -0.00066 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00001 0.00002 -0.00011 -0.00016 0.00000 84 3S 0.00019 0.00034 -0.00061 -0.00058 0.00000 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 -0.00002 -0.00004 0.00000 89 2S 0.00000 0.00000 -0.00002 -0.00005 0.00000 90 2PX -0.00001 0.00000 0.00011 0.00097 0.00000 91 2PY -0.00003 -0.00001 0.00093 0.00142 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00031 93 3S -0.00014 -0.00019 0.00196 0.00448 0.00000 94 3PX -0.00046 -0.00075 0.00060 0.00876 0.00000 95 3PY -0.00111 -0.00182 0.00848 0.01118 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00502 97 4S -0.00039 0.00043 0.00002 0.00004 0.00000 98 4PX -0.00111 -0.00183 -0.00052 0.00549 0.00000 99 4PY -0.00308 -0.00501 0.00507 0.00355 0.00000 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.01125 101 5S 0.00072 0.00139 -0.00047 -0.00078 0.00000 102 5PX 0.00009 0.00013 -0.00074 -0.00008 0.00000 103 5PY 0.00035 0.00048 -0.00014 -0.00035 0.00000 104 5PZ 0.00000 0.00000 0.00000 0.00000 0.00039 105 6D 0 0.00000 0.00000 0.00003 0.00006 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00003 108 6D+2 0.00000 0.00000 0.00007 0.00001 0.00000 109 6D-2 0.00000 0.00000 0.00004 0.00020 0.00000 110 7D 0 -0.00021 -0.00030 0.00013 0.00032 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00059 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00147 113 7D+2 -0.00012 -0.00017 0.00132 0.00001 0.00000 114 7D-2 -0.00048 -0.00070 0.00006 0.00135 0.00000 115 6 H 1S -0.00023 -0.00031 0.00724 0.00000 0.00000 116 2S -0.00242 -0.00423 0.01836 0.00000 0.00000 117 3S 0.00054 0.00071 0.00228 -0.00001 0.00000 118 4PX -0.00057 -0.00090 0.00295 0.00000 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00030 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00030 6 7 8 9 10 6 3S 0.48010 7 3PX 0.00000 0.17575 8 3PY 0.00000 0.00000 0.18305 9 3PZ 0.00000 0.00000 0.00000 0.12379 10 4S 0.19828 0.00000 0.00000 0.00000 0.19197 11 4PX 0.00000 0.05408 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.04750 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.05256 0.00000 14 5S 0.01778 0.00000 0.00000 0.00000 0.01248 15 5PX 0.00000 0.00228 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00138 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00206 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S -0.00016 -0.00019 -0.00073 0.00000 -0.00065 29 2S -0.00026 -0.00034 -0.00127 0.00000 -0.00109 30 2PX 0.00096 0.00007 0.00286 0.00000 0.00122 31 2PY 0.00336 0.00278 0.00827 0.00000 0.00283 32 2PZ 0.00000 0.00000 0.00000 0.00059 0.00000 33 3S 0.00882 0.00669 0.02341 0.00000 0.01308 34 3PX 0.00669 -0.00092 0.01270 0.00000 0.00631 35 3PY 0.02341 0.01270 0.03150 0.00000 0.01485 36 3PZ 0.00000 0.00000 0.00000 0.00430 0.00000 37 4S 0.01308 0.00631 0.01485 0.00000 0.01515 38 4PX 0.00702 -0.00413 0.00715 0.00000 0.00851 39 4PY 0.02168 0.00616 0.00607 0.00000 0.01355 40 4PZ 0.00000 0.00000 0.00000 0.00471 0.00000 41 5S -0.00927 -0.00030 -0.00108 0.00000 -0.00520 42 5PX -0.00113 -0.00033 0.00001 0.00000 -0.00029 43 5PY -0.00105 0.00005 0.00008 0.00000 -0.00159 44 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 6D 0 0.00009 0.00002 0.00008 0.00000 0.00003 46 6D+1 0.00000 0.00000 0.00000 0.00004 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00014 0.00000 48 6D+2 0.00037 0.00042 0.00030 0.00000 0.00019 49 6D-2 0.00053 0.00000 0.00087 0.00000 0.00020 50 7D 0 0.00088 -0.00007 0.00016 0.00000 0.00033 51 7D+1 0.00000 0.00000 0.00000 0.00035 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00266 0.00000 53 7D+2 0.00472 0.00486 -0.00002 0.00000 0.00262 54 7D-2 0.00490 0.00007 0.00286 0.00000 0.00199 55 3 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 56 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00001 0.00000 -0.00004 0.00000 -0.00045 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00003 0.00000 -0.00009 0.00000 -0.00002 61 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 62 3PY -0.00025 0.00000 -0.00070 0.00000 -0.00319 63 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 64 4S -0.00009 0.00000 -0.00053 0.00000 -0.00046 65 4PX 0.00000 0.00018 0.00000 0.00000 0.00000 66 4PY -0.00436 0.00000 -0.00652 0.00000 -0.01342 67 4PZ 0.00000 0.00000 0.00000 0.00009 0.00000 68 5S 0.00057 0.00000 0.00005 0.00000 -0.00087 69 5PX 0.00000 0.00096 0.00000 0.00000 0.00000 70 5PY -0.00551 0.00000 -0.00332 0.00000 -0.00889 71 5PZ 0.00000 0.00000 0.00000 -0.00066 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00002 0.00000 80 7D+2 0.00000 0.00000 0.00012 0.00000 -0.00008 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S -0.00005 -0.00008 -0.00011 0.00000 -0.00156 83 2S -0.00139 -0.00116 -0.00178 0.00000 -0.00758 84 3S -0.00548 -0.00357 -0.00341 0.00000 -0.01405 85 4PX -0.00001 0.00003 -0.00001 0.00000 -0.00013 86 4PY 0.00002 0.00005 0.00005 0.00000 0.00005 87 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 88 5 O 1S -0.00017 -0.00030 -0.00070 0.00000 0.00197 89 2S -0.00027 -0.00050 -0.00117 0.00000 0.00290 90 2PX 0.00245 0.00024 0.00611 0.00000 0.00104 91 2PY 0.00588 0.00565 0.00678 0.00000 0.00079 92 2PZ 0.00000 0.00000 0.00000 0.00490 0.00000 93 3S 0.00441 0.00721 0.01692 0.00000 -0.03984 94 3PX 0.01402 -0.00015 0.02679 0.00000 0.00586 95 3PY 0.03372 0.02481 0.02454 0.00000 0.00428 96 3PZ 0.00000 0.00000 0.00000 0.02934 0.00000 97 4S -0.03035 -0.00310 -0.00668 0.00000 -0.08854 98 4PX 0.01509 -0.00370 0.01817 0.00000 0.01034 99 4PY 0.03991 0.01580 0.00534 0.00000 0.00342 100 4PZ 0.00000 0.00000 0.00000 0.05123 0.00000 101 5S -0.02087 -0.00239 -0.00401 0.00000 -0.01829 102 5PX -0.00080 -0.00398 -0.00042 0.00000 0.00127 103 5PY -0.00342 -0.00071 -0.00214 0.00000 -0.00489 104 5PZ 0.00000 0.00000 0.00000 0.00208 0.00000 105 6D 0 0.00011 0.00004 0.00010 0.00000 0.00001 106 6D+1 0.00000 0.00000 0.00000 0.00007 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00018 0.00000 108 6D+2 0.00005 0.00023 0.00000 0.00000 0.00000 109 6D-2 0.00027 0.00003 0.00037 0.00000 0.00001 110 7D 0 0.00103 0.00011 0.00028 0.00000 0.00009 111 7D+1 0.00000 0.00000 0.00000 0.00180 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00445 0.00000 113 7D+2 0.00062 0.00292 0.00041 0.00000 0.00001 114 7D-2 0.00250 -0.00006 0.00160 0.00000 0.00019 115 6 H 1S 0.01637 0.03747 -0.00001 0.00000 0.01600 116 2S 0.05125 0.07086 -0.00002 0.00000 0.04825 117 3S -0.00571 0.01124 -0.00003 0.00000 -0.01203 118 4PX 0.00756 0.00545 0.00001 0.00000 0.00307 119 4PY 0.00000 0.00000 0.00127 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00135 0.00000 11 12 13 14 15 11 4PX 0.04790 12 4PY 0.00000 0.03344 13 4PZ 0.00000 0.00000 0.05231 14 5S 0.00000 0.00000 0.00000 0.06419 15 5PX 0.00314 0.00000 0.00000 0.00000 0.00313 16 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00389 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S -0.00026 -0.00126 0.00000 0.00016 0.00007 29 2S -0.00053 -0.00217 0.00000 0.00046 0.00011 30 2PX -0.00072 0.00145 0.00000 -0.00007 -0.00005 31 2PY 0.00165 0.00178 0.00000 -0.00017 0.00000 32 2PZ 0.00000 0.00000 0.00083 0.00000 0.00000 33 3S 0.00702 0.02168 0.00000 -0.00927 -0.00113 34 3PX -0.00413 0.00616 0.00000 -0.00030 -0.00033 35 3PY 0.00715 0.00607 0.00000 -0.00108 0.00001 36 3PZ 0.00000 0.00000 0.00471 0.00000 0.00000 37 4S 0.00851 0.01355 0.00000 -0.00520 -0.00029 38 4PX -0.00899 0.00444 0.00000 0.00067 -0.00163 39 4PY 0.00444 -0.00017 0.00000 0.00046 0.00025 40 4PZ 0.00000 0.00000 0.00556 0.00000 0.00000 41 5S 0.00067 0.00046 0.00000 -0.05276 -0.00184 42 5PX -0.00163 0.00025 0.00000 -0.00184 -0.00025 43 5PY 0.00021 -0.00013 0.00000 -0.00739 -0.00038 44 5PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00002 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00009 0.00000 0.00000 48 6D+2 0.00015 -0.00004 0.00000 0.00001 0.00001 49 6D-2 -0.00005 0.00005 0.00000 0.00001 -0.00001 50 7D 0 0.00001 -0.00001 0.00000 0.00003 0.00000 51 7D+1 0.00000 0.00000 0.00020 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00177 0.00000 0.00000 53 7D+2 0.00245 -0.00073 0.00000 0.00023 0.00020 54 7D-2 -0.00003 0.00019 0.00000 0.00018 -0.00008 55 3 O 1S 0.00000 -0.00017 0.00000 0.00035 0.00000 56 2S 0.00000 -0.00021 0.00000 0.00050 0.00000 57 2PX 0.00005 0.00000 0.00000 0.00000 0.00014 58 2PY 0.00000 -0.00023 0.00000 -0.00034 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00238 0.00000 -0.00688 0.00000 61 3PX 0.00032 0.00000 0.00000 0.00000 0.00090 62 3PY 0.00000 -0.00141 0.00000 -0.00226 0.00000 63 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 64 4S 0.00000 0.00512 0.00000 -0.01347 0.00000 65 4PX 0.00138 0.00000 0.00000 0.00000 0.00325 66 4PY 0.00000 -0.00454 0.00000 -0.00791 0.00000 67 4PZ 0.00000 0.00000 -0.00014 0.00000 0.00000 68 5S 0.00000 0.00009 0.00000 0.00238 0.00000 69 5PX 0.00256 0.00000 0.00000 0.00000 0.00229 70 5PY 0.00000 -0.00256 0.00000 -0.00244 0.00000 71 5PZ 0.00000 0.00000 -0.00140 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00001 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00004 0.00000 0.00000 80 7D+2 0.00000 0.00018 0.00000 -0.00009 0.00000 81 7D-2 -0.00002 0.00000 0.00000 0.00000 0.00001 82 4 H 1S -0.00152 -0.00101 0.00000 -0.00138 -0.00085 83 2S -0.00550 -0.00410 0.00000 -0.00572 -0.00303 84 3S -0.00811 -0.00459 0.00000 -0.00849 -0.00361 85 4PX -0.00001 -0.00004 0.00000 -0.00005 0.00000 86 4PY 0.00010 0.00004 0.00000 0.00002 0.00000 87 4PZ 0.00000 0.00000 0.00005 0.00000 0.00000 88 5 O 1S 0.00065 0.00046 0.00000 -0.00083 -0.00010 89 2S 0.00086 0.00063 0.00000 -0.00118 -0.00015 90 2PX -0.00058 0.00067 0.00000 -0.00029 0.00007 91 2PY 0.00042 0.00001 0.00000 0.00023 -0.00001 92 2PZ 0.00000 0.00000 0.00387 0.00000 0.00000 93 3S -0.00796 -0.00656 0.00000 0.01559 0.00226 94 3PX -0.00349 0.00339 0.00000 -0.00189 0.00048 95 3PY 0.00210 -0.00106 0.00000 0.00152 -0.00004 96 3PZ 0.00000 0.00000 0.02290 0.00000 0.00000 97 4S -0.01481 -0.02210 0.00000 0.02783 0.00386 98 4PX -0.01029 0.00309 0.00000 -0.00638 0.00142 99 4PY 0.00094 -0.00710 0.00000 0.00485 -0.00015 100 4PZ 0.00000 0.00000 0.05062 0.00000 0.00000 101 5S -0.00223 -0.00470 0.00000 -0.00383 0.00007 102 5PX -0.00833 -0.00096 0.00000 -0.00275 -0.00076 103 5PY -0.00118 -0.00330 0.00000 0.00122 -0.00005 104 5PZ 0.00000 0.00000 0.00331 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00002 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00005 0.00000 0.00000 108 6D+2 0.00002 -0.00001 0.00000 0.00000 0.00000 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 7D 0 -0.00001 -0.00005 0.00000 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00062 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00153 0.00000 0.00000 113 7D+2 0.00040 0.00009 0.00000 0.00002 0.00001 114 7D-2 0.00003 -0.00004 0.00000 -0.00001 0.00001 115 6 H 1S 0.02079 -0.00002 0.00000 0.00268 0.00109 116 2S 0.05089 -0.00005 0.00000 0.01036 0.00350 117 3S 0.01632 -0.00005 0.00000 0.00994 0.00194 118 4PX 0.00013 0.00000 0.00000 0.00009 -0.00008 119 4PY 0.00000 0.00055 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00093 0.00000 0.00000 16 17 18 19 20 16 5PY 0.00566 17 5PZ 0.00000 0.00072 18 6D 0 0.00000 0.00000 0.00034 19 6D+1 0.00000 0.00000 0.00000 0.00022 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00047 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00003 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00014 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00033 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S -0.00009 0.00000 0.00000 0.00000 0.00000 29 2S -0.00005 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00001 0.00000 0.00002 0.00000 0.00000 32 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00001 33 3S -0.00105 0.00000 0.00009 0.00000 0.00000 34 3PX 0.00005 0.00000 0.00002 0.00000 0.00000 35 3PY 0.00008 0.00000 0.00008 0.00000 0.00000 36 3PZ 0.00000 -0.00001 0.00000 0.00004 0.00014 37 4S -0.00159 0.00000 0.00003 0.00000 0.00000 38 4PX 0.00021 0.00000 0.00000 0.00000 0.00000 39 4PY -0.00013 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 -0.00012 0.00000 0.00002 0.00009 41 5S -0.00739 0.00000 0.00000 0.00000 0.00000 42 5PX -0.00038 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00140 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 -0.00016 0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 48 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00001 52 7D-1 0.00000 0.00007 0.00000 0.00003 -0.00010 53 7D+2 -0.00007 0.00000 0.00000 0.00000 0.00000 54 7D-2 -0.00003 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00017 0.00000 0.00000 0.00000 0.00000 56 2S 0.00027 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 60 3S -0.00387 0.00000 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 64 4S -0.00676 0.00000 0.00000 0.00000 0.00000 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY -0.00013 0.00000 0.00002 0.00000 0.00000 67 4PZ 0.00000 -0.00052 0.00000 0.00000 0.00005 68 5S 0.00036 0.00000 0.00000 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY -0.00006 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 -0.00033 0.00000 0.00000 0.00001 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S -0.00027 0.00000 0.00000 0.00000 0.00000 83 2S -0.00105 0.00000 0.00000 0.00000 0.00000 84 3S -0.00036 0.00000 0.00000 0.00000 0.00000 85 4PX -0.00002 0.00000 0.00000 0.00000 0.00000 86 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 O 1S 0.00005 0.00000 -0.00002 0.00000 0.00000 89 2S 0.00005 0.00000 -0.00002 0.00000 0.00000 90 2PX 0.00009 0.00000 0.00008 0.00000 0.00000 91 2PY 0.00025 0.00000 0.00018 0.00000 0.00000 92 2PZ 0.00000 0.00018 0.00000 0.00007 0.00016 93 3S -0.00025 0.00000 0.00057 0.00000 0.00000 94 3PX 0.00059 0.00000 0.00026 0.00000 0.00000 95 3PY 0.00163 0.00000 0.00060 0.00000 0.00000 96 3PZ 0.00000 0.00121 0.00000 0.00054 0.00117 97 4S -0.00007 0.00000 0.00011 0.00000 0.00000 98 4PX 0.00173 0.00000 0.00001 0.00000 0.00000 99 4PY 0.00545 0.00000 0.00002 0.00000 0.00000 100 4PZ 0.00000 0.00373 0.00000 0.00045 0.00098 101 5S 0.00102 0.00000 -0.00001 0.00000 0.00000 102 5PX 0.00063 0.00000 0.00000 0.00000 0.00000 103 5PY 0.00118 0.00000 0.00000 0.00000 0.00000 104 5PZ 0.00000 0.00053 0.00000 0.00001 0.00002 105 6D 0 0.00000 0.00000 0.00001 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 107 6D-1 0.00000 0.00000 0.00000 0.00001 0.00001 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00002 0.00000 0.00000 111 7D+1 0.00000 0.00001 0.00000 0.00001 0.00009 112 7D-1 0.00000 0.00003 0.00000 0.00011 0.00016 113 7D+2 0.00006 0.00000 0.00000 0.00000 0.00000 114 7D-2 -0.00001 0.00000 0.00001 0.00000 0.00000 115 6 H 1S 0.00000 0.00000 0.00009 0.00000 0.00000 116 2S 0.00001 0.00000 0.00007 0.00000 0.00000 117 3S 0.00002 0.00000 0.00000 0.00000 0.00000 118 4PX 0.00000 0.00000 0.00003 0.00000 0.00000 119 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00004 0.00000 -0.00005 0.00000 21 22 23 24 25 21 6D+2 0.00168 22 6D-2 0.00000 0.00137 23 7D 0 0.00000 0.00000 0.00016 24 7D+1 0.00000 0.00000 0.00000 0.00045 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00127 26 7D+2 0.00173 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00075 0.00000 0.00000 0.00000 28 2 C 1S 0.00000 -0.00001 -0.00010 0.00000 0.00000 29 2S 0.00000 -0.00001 -0.00015 0.00000 0.00000 30 2PX 0.00007 0.00000 -0.00004 0.00000 0.00000 31 2PY 0.00009 0.00019 0.00008 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00008 0.00066 33 3S 0.00037 0.00053 0.00088 0.00000 0.00000 34 3PX 0.00042 0.00000 -0.00007 0.00000 0.00000 35 3PY 0.00030 0.00087 0.00016 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00035 0.00266 37 4S 0.00019 0.00020 0.00033 0.00000 0.00000 38 4PX 0.00015 -0.00005 0.00001 0.00000 0.00000 39 4PY -0.00004 0.00005 -0.00001 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00020 0.00177 41 5S 0.00001 0.00001 0.00003 0.00000 0.00000 42 5PX 0.00001 -0.00001 0.00000 0.00000 0.00000 43 5PY -0.00001 0.00000 -0.00002 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00007 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00003 47 6D-1 0.00000 0.00000 0.00000 0.00001 -0.00010 48 6D+2 0.00000 0.00001 0.00000 0.00000 0.00000 49 6D-2 0.00001 0.00002 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 -0.00002 0.00012 52 7D-1 0.00000 0.00000 0.00000 0.00012 -0.00039 53 7D+2 -0.00011 0.00009 0.00005 0.00000 0.00000 54 7D-2 -0.00006 -0.00002 0.00003 0.00000 0.00000 55 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 60 3S 0.00000 0.00000 -0.00003 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00014 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 64 4S -0.00003 0.00000 -0.00007 0.00000 0.00000 65 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 66 4PY 0.00001 0.00000 0.00033 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00145 68 5S -0.00002 0.00000 -0.00002 0.00000 0.00000 69 5PX 0.00000 0.00002 0.00000 0.00000 0.00000 70 5PY -0.00001 0.00000 0.00001 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00019 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00009 80 7D+2 0.00000 0.00000 0.00001 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S 0.00000 0.00000 0.00007 0.00000 0.00000 83 2S 0.00001 0.00001 0.00029 0.00000 0.00000 84 3S 0.00002 -0.00004 0.00009 0.00000 0.00000 85 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 88 5 O 1S -0.00001 -0.00005 0.00006 0.00000 0.00000 89 2S -0.00001 -0.00006 0.00006 0.00000 0.00000 90 2PX 0.00060 -0.00003 0.00003 0.00000 0.00000 91 2PY -0.00009 0.00090 0.00001 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00048 0.00099 93 3S 0.00034 0.00165 0.00008 0.00000 0.00000 94 3PX 0.00317 -0.00009 0.00006 0.00000 0.00000 95 3PY -0.00008 0.00334 0.00002 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00223 0.00458 97 4S 0.00004 0.00037 -0.00004 0.00000 0.00000 98 4PX 0.00187 0.00013 -0.00010 0.00000 0.00000 99 4PY 0.00053 0.00047 -0.00001 0.00000 0.00000 100 4PZ 0.00000 0.00000 0.00000 0.00245 0.00507 101 5S 0.00000 -0.00002 0.00000 0.00000 0.00000 102 5PX 0.00010 0.00004 -0.00002 0.00000 0.00000 103 5PY 0.00005 -0.00001 0.00001 0.00000 0.00000 104 5PZ 0.00000 0.00000 0.00000 0.00005 0.00022 105 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 107 6D-1 0.00000 0.00000 0.00000 0.00001 0.00001 108 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000 109 6D-2 0.00002 0.00004 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00001 0.00001 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 -0.00005 0.00017 112 7D-1 0.00000 0.00000 0.00000 0.00023 0.00015 113 7D+2 0.00013 0.00009 0.00000 0.00000 0.00000 114 7D-2 0.00010 0.00003 -0.00001 0.00000 0.00000 115 6 H 1S 0.00116 0.00000 -0.00038 0.00000 0.00000 116 2S 0.00113 0.00000 -0.00050 0.00000 0.00000 117 3S 0.00012 0.00000 -0.00003 0.00000 0.00000 118 4PX 0.00012 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 -0.00007 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 -0.00016 0.00000 26 27 28 29 30 26 7D+2 0.01048 27 7D-2 0.00000 0.00246 28 2 C 1S -0.00041 -0.00044 0.65970 29 2S -0.00067 -0.00073 0.49350 0.49187 30 2PX 0.00148 0.00001 0.00000 0.00000 0.09362 31 2PY 0.00036 0.00120 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00472 0.00490 -0.02869 -0.06432 0.00000 34 3PX 0.00486 0.00007 0.00000 0.00000 0.08057 35 3PY -0.00002 0.00286 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00262 0.00199 -0.00815 -0.01628 0.00000 38 4PX 0.00245 -0.00003 0.00000 0.00000 0.01304 39 4PY -0.00073 0.00019 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00023 0.00018 -0.00050 -0.00109 0.00000 42 5PX 0.00020 -0.00008 0.00000 0.00000 0.00044 43 5PY -0.00007 -0.00003 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00011 -0.00006 0.00000 0.00000 0.00000 49 6D-2 0.00009 -0.00002 0.00000 0.00000 0.00000 50 7D 0 0.00005 0.00003 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00138 -0.00004 0.00000 0.00000 0.00000 54 7D-2 -0.00004 0.00000 0.00000 0.00000 0.00000 55 3 O 1S -0.00001 0.00000 0.00000 0.00000 -0.00002 56 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 57 2PX 0.00000 -0.00002 -0.00001 0.00000 0.00011 58 2PY -0.00003 0.00000 -0.00003 -0.00001 0.00093 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00009 0.00000 -0.00014 -0.00019 0.00196 61 3PX 0.00000 -0.00017 -0.00046 -0.00075 0.00060 62 3PY -0.00025 0.00000 -0.00111 -0.00182 0.00848 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00136 0.00000 -0.00039 0.00043 0.00002 65 4PX 0.00000 -0.00076 -0.00111 -0.00183 -0.00052 66 4PY -0.00158 0.00000 -0.00308 -0.00501 0.00507 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00051 0.00000 0.00072 0.00139 -0.00047 69 5PX 0.00000 -0.00011 0.00009 0.00013 -0.00074 70 5PY -0.00019 0.00000 0.00035 0.00048 -0.00014 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00003 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00007 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00004 77 7D 0 0.00001 0.00000 -0.00021 -0.00030 0.00013 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00008 0.00000 -0.00012 -0.00017 0.00132 81 7D-2 0.00000 -0.00003 -0.00048 -0.00070 0.00006 82 4 H 1S 0.00011 0.00021 -0.00023 -0.00031 0.00724 83 2S 0.00047 0.00088 -0.00242 -0.00423 0.01836 84 3S 0.00045 -0.00008 0.00054 0.00071 0.00228 85 4PX 0.00000 0.00011 -0.00057 -0.00090 0.00295 86 4PY 0.00001 0.00001 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 O 1S -0.00006 -0.00034 0.00000 0.00000 0.00000 89 2S -0.00007 -0.00051 0.00000 0.00000 0.00000 90 2PX 0.00373 0.00007 0.00000 0.00000 0.00000 91 2PY 0.00089 0.00106 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00026 0.00420 0.00000 0.00000 0.00000 94 3PX 0.01579 0.00074 0.00000 0.00000 0.00000 95 3PY 0.00509 0.00310 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S -0.00049 0.00085 0.00000 0.00000 0.00000 98 4PX 0.01574 0.00241 0.00000 0.00000 0.00002 99 4PY 0.00917 0.00009 0.00007 0.00013 0.00000 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5S -0.00003 -0.00021 -0.00002 -0.00003 0.00000 102 5PX 0.00165 0.00052 0.00000 0.00000 0.00016 103 5PY 0.00091 -0.00015 0.00028 0.00046 0.00000 104 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00004 0.00001 0.00000 0.00000 0.00000 109 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00001 -0.00005 0.00000 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.00051 0.00011 0.00000 0.00000 0.00000 114 7D-2 0.00012 -0.00002 0.00000 0.00000 0.00000 115 6 H 1S 0.00444 0.00002 0.00000 0.00000 0.00000 116 2S 0.00579 0.00002 0.00001 0.00002 -0.00011 117 3S 0.00183 0.00001 0.00019 0.00034 -0.00061 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 -0.00020 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2PY 0.09210 32 2PZ 0.00000 0.05476 33 3S 0.00000 0.00000 0.48010 34 3PX 0.00000 0.00000 0.00000 0.17575 35 3PY 0.08138 0.00000 0.00000 0.00000 0.18305 36 3PZ 0.00000 0.05179 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 0.19828 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.05408 0.00000 39 4PY 0.01103 0.00000 0.00000 0.00000 0.04750 40 4PZ 0.00000 0.01178 0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 0.01778 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00228 0.00000 43 5PY 0.00023 0.00000 0.00000 0.00000 0.00138 44 5PZ 0.00000 0.00035 0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S -0.00004 0.00000 -0.00017 -0.00030 -0.00070 56 2S -0.00005 0.00000 -0.00027 -0.00050 -0.00117 57 2PX 0.00097 0.00000 0.00245 0.00024 0.00611 58 2PY 0.00142 0.00000 0.00588 0.00565 0.00678 59 2PZ 0.00000 0.00031 0.00000 0.00000 0.00000 60 3S 0.00448 0.00000 0.00441 0.00721 0.01692 61 3PX 0.00876 0.00000 0.01402 -0.00015 0.02679 62 3PY 0.01118 0.00000 0.03372 0.02481 0.02454 63 3PZ 0.00000 0.00502 0.00000 0.00000 0.00000 64 4S 0.00004 0.00000 -0.03035 -0.00310 -0.00668 65 4PX 0.00549 0.00000 0.01509 -0.00370 0.01817 66 4PY 0.00355 0.00000 0.03991 0.01580 0.00534 67 4PZ 0.00000 0.01125 0.00000 0.00000 0.00000 68 5S -0.00078 0.00000 -0.02087 -0.00239 -0.00401 69 5PX -0.00008 0.00000 -0.00080 -0.00398 -0.00042 70 5PY -0.00035 0.00000 -0.00342 -0.00071 -0.00214 71 5PZ 0.00000 0.00039 0.00000 0.00000 0.00000 72 6D 0 0.00006 0.00000 0.00011 0.00004 0.00010 73 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00003 0.00000 0.00000 0.00000 75 6D+2 0.00001 0.00000 0.00005 0.00023 0.00000 76 6D-2 0.00020 0.00000 0.00027 0.00003 0.00037 77 7D 0 0.00032 0.00000 0.00103 0.00011 0.00028 78 7D+1 0.00000 0.00059 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00147 0.00000 0.00000 0.00000 80 7D+2 0.00001 0.00000 0.00062 0.00292 0.00041 81 7D-2 0.00135 0.00000 0.00250 -0.00006 0.00160 82 4 H 1S 0.00000 0.00000 0.01637 0.03747 -0.00001 83 2S 0.00000 0.00000 0.05125 0.07086 -0.00002 84 3S -0.00001 0.00000 -0.00571 0.01124 -0.00003 85 4PX 0.00000 0.00000 0.00756 0.00545 0.00001 86 4PY 0.00030 0.00000 0.00000 0.00000 0.00127 87 4PZ 0.00000 0.00030 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00004 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 -0.00003 0.00000 -0.00009 94 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 95 3PY -0.00001 0.00000 -0.00025 0.00000 -0.00070 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S -0.00008 0.00000 -0.00009 0.00000 -0.00053 98 4PX 0.00000 0.00000 0.00000 0.00018 0.00000 99 4PY -0.00101 0.00000 -0.00436 0.00000 -0.00652 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5S 0.00001 0.00000 0.00057 0.00000 0.00005 102 5PX 0.00000 0.00000 0.00000 0.00096 0.00000 103 5PY -0.00066 0.00000 -0.00551 0.00000 -0.00332 104 5PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00000 0.00000 0.00012 114 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 115 6 H 1S 0.00000 0.00000 -0.00005 -0.00008 -0.00011 116 2S -0.00016 0.00000 -0.00139 -0.00116 -0.00178 117 3S -0.00058 0.00000 -0.00548 -0.00357 -0.00341 118 4PX 0.00000 0.00000 -0.00001 0.00003 -0.00001 119 4PY 0.00000 0.00000 0.00002 0.00005 0.00005 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PZ 0.12379 37 4S 0.00000 0.19197 38 4PX 0.00000 0.00000 0.04790 39 4PY 0.00000 0.00000 0.00000 0.03344 40 4PZ 0.05256 0.00000 0.00000 0.00000 0.05231 41 5S 0.00000 0.01248 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00314 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 -0.00009 0.00000 44 5PZ 0.00206 0.00000 0.00000 0.00000 0.00389 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S 0.00000 0.00197 0.00065 0.00046 0.00000 56 2S 0.00000 0.00290 0.00086 0.00063 0.00000 57 2PX 0.00000 0.00104 -0.00058 0.00067 0.00000 58 2PY 0.00000 0.00079 0.00042 0.00001 0.00000 59 2PZ 0.00490 0.00000 0.00000 0.00000 0.00387 60 3S 0.00000 -0.03984 -0.00796 -0.00656 0.00000 61 3PX 0.00000 0.00586 -0.00349 0.00339 0.00000 62 3PY 0.00000 0.00428 0.00210 -0.00106 0.00000 63 3PZ 0.02934 0.00000 0.00000 0.00000 0.02290 64 4S 0.00000 -0.08854 -0.01481 -0.02210 0.00000 65 4PX 0.00000 0.01034 -0.01029 0.00309 0.00000 66 4PY 0.00000 0.00342 0.00094 -0.00710 0.00000 67 4PZ 0.05123 0.00000 0.00000 0.00000 0.05062 68 5S 0.00000 -0.01829 -0.00223 -0.00470 0.00000 69 5PX 0.00000 0.00127 -0.00833 -0.00096 0.00000 70 5PY 0.00000 -0.00489 -0.00118 -0.00330 0.00000 71 5PZ 0.00208 0.00000 0.00000 0.00000 0.00331 72 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000 73 6D+1 0.00007 0.00000 0.00000 0.00000 0.00002 74 6D-1 0.00018 0.00000 0.00000 0.00000 0.00005 75 6D+2 0.00000 0.00000 0.00002 -0.00001 0.00000 76 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00009 -0.00001 -0.00005 0.00000 78 7D+1 0.00180 0.00000 0.00000 0.00000 0.00062 79 7D-1 0.00445 0.00000 0.00000 0.00000 0.00153 80 7D+2 0.00000 0.00001 0.00040 0.00009 0.00000 81 7D-2 0.00000 0.00019 0.00003 -0.00004 0.00000 82 4 H 1S 0.00000 0.01600 0.02079 -0.00002 0.00000 83 2S 0.00000 0.04825 0.05089 -0.00005 0.00000 84 3S 0.00000 -0.01203 0.01632 -0.00005 0.00000 85 4PX 0.00000 0.00307 0.00013 0.00000 0.00000 86 4PY 0.00000 0.00000 0.00000 0.00055 0.00000 87 4PZ 0.00135 0.00000 0.00000 0.00000 0.00093 88 5 O 1S 0.00000 -0.00002 0.00000 -0.00017 0.00000 89 2S 0.00000 -0.00002 0.00000 -0.00021 0.00000 90 2PX 0.00000 0.00000 0.00005 0.00000 0.00000 91 2PY 0.00000 -0.00045 0.00000 -0.00023 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.00002 0.00000 0.00238 0.00000 94 3PX 0.00000 0.00000 0.00032 0.00000 0.00000 95 3PY 0.00000 -0.00319 0.00000 -0.00141 0.00000 96 3PZ 0.00001 0.00000 0.00000 0.00000 -0.00001 97 4S 0.00000 -0.00046 0.00000 0.00512 0.00000 98 4PX 0.00000 0.00000 0.00138 0.00000 0.00000 99 4PY 0.00000 -0.01342 0.00000 -0.00454 0.00000 100 4PZ 0.00009 0.00000 0.00000 0.00000 -0.00014 101 5S 0.00000 -0.00087 0.00000 0.00009 0.00000 102 5PX 0.00000 0.00000 0.00256 0.00000 0.00000 103 5PY 0.00000 -0.00889 0.00000 -0.00256 0.00000 104 5PZ -0.00066 0.00000 0.00000 0.00000 -0.00140 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00001 0.00000 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00002 0.00000 0.00000 0.00000 0.00004 113 7D+2 0.00000 -0.00008 0.00000 0.00018 0.00000 114 7D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 115 6 H 1S 0.00000 -0.00156 -0.00152 -0.00101 0.00000 116 2S 0.00000 -0.00758 -0.00550 -0.00410 0.00000 117 3S 0.00000 -0.01405 -0.00811 -0.00459 0.00000 118 4PX 0.00000 -0.00013 -0.00001 -0.00004 0.00000 119 4PY 0.00000 0.00005 0.00010 0.00004 0.00000 120 4PZ 0.00001 0.00000 0.00000 0.00000 0.00005 41 42 43 44 45 41 5S 0.06419 42 5PX 0.00000 0.00313 43 5PY 0.00000 0.00000 0.00566 44 5PZ 0.00000 0.00000 0.00000 0.00072 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00034 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00003 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 O 1S -0.00083 -0.00010 0.00005 0.00000 -0.00002 56 2S -0.00118 -0.00015 0.00005 0.00000 -0.00002 57 2PX -0.00029 0.00007 0.00009 0.00000 0.00008 58 2PY 0.00023 -0.00001 0.00025 0.00000 0.00018 59 2PZ 0.00000 0.00000 0.00000 0.00018 0.00000 60 3S 0.01559 0.00226 -0.00025 0.00000 0.00057 61 3PX -0.00189 0.00048 0.00059 0.00000 0.00026 62 3PY 0.00152 -0.00004 0.00163 0.00000 0.00060 63 3PZ 0.00000 0.00000 0.00000 0.00121 0.00000 64 4S 0.02783 0.00386 -0.00007 0.00000 0.00011 65 4PX -0.00638 0.00142 0.00173 0.00000 0.00001 66 4PY 0.00485 -0.00015 0.00545 0.00000 0.00002 67 4PZ 0.00000 0.00000 0.00000 0.00373 0.00000 68 5S -0.00383 0.00007 0.00102 0.00000 -0.00001 69 5PX -0.00275 -0.00076 0.00063 0.00000 0.00000 70 5PY 0.00122 -0.00005 0.00118 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00053 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00002 78 7D+1 0.00000 0.00000 0.00000 0.00001 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00003 0.00000 80 7D+2 0.00002 0.00001 0.00006 0.00000 0.00000 81 7D-2 -0.00001 0.00001 -0.00001 0.00000 0.00001 82 4 H 1S 0.00268 0.00109 0.00000 0.00000 0.00009 83 2S 0.01036 0.00350 0.00001 0.00000 0.00007 84 3S 0.00994 0.00194 0.00002 0.00000 0.00000 85 4PX 0.00009 -0.00008 0.00000 0.00000 0.00003 86 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00004 0.00000 88 5 O 1S 0.00035 0.00000 0.00017 0.00000 0.00000 89 2S 0.00050 0.00000 0.00027 0.00000 0.00000 90 2PX 0.00000 0.00014 0.00000 0.00000 0.00000 91 2PY -0.00034 0.00000 -0.00001 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 93 3S -0.00688 0.00000 -0.00387 0.00000 0.00000 94 3PX 0.00000 0.00090 0.00000 0.00000 0.00000 95 3PY -0.00226 0.00000 -0.00004 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 97 4S -0.01347 0.00000 -0.00676 0.00000 0.00000 98 4PX 0.00000 0.00325 0.00000 0.00000 0.00000 99 4PY -0.00791 0.00000 -0.00013 0.00000 0.00002 100 4PZ 0.00000 0.00000 0.00000 -0.00052 0.00000 101 5S 0.00238 0.00000 0.00036 0.00000 0.00000 102 5PX 0.00000 0.00229 0.00000 0.00000 0.00000 103 5PY -0.00244 0.00000 -0.00006 0.00000 0.00000 104 5PZ 0.00000 0.00000 0.00000 -0.00033 0.00000 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 113 7D+2 -0.00009 0.00000 0.00000 0.00000 0.00000 114 7D-2 0.00000 0.00001 0.00000 0.00000 0.00000 115 6 H 1S -0.00138 -0.00085 -0.00027 0.00000 0.00000 116 2S -0.00572 -0.00303 -0.00105 0.00000 0.00000 117 3S -0.00849 -0.00361 -0.00036 0.00000 0.00000 118 4PX -0.00005 0.00000 -0.00002 0.00000 0.00000 119 4PY 0.00002 0.00000 -0.00001 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6D+1 0.00022 47 6D-1 0.00000 0.00047 48 6D+2 0.00000 0.00000 0.00168 49 6D-2 0.00000 0.00000 0.00000 0.00137 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00016 51 7D+1 0.00014 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00033 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00173 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00075 0.00000 55 3 O 1S 0.00000 0.00000 -0.00001 -0.00005 0.00006 56 2S 0.00000 0.00000 -0.00001 -0.00006 0.00006 57 2PX 0.00000 0.00000 0.00060 -0.00003 0.00003 58 2PY 0.00000 0.00000 -0.00009 0.00090 0.00001 59 2PZ 0.00007 0.00016 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00034 0.00165 0.00008 61 3PX 0.00000 0.00000 0.00317 -0.00009 0.00006 62 3PY 0.00000 0.00000 -0.00008 0.00334 0.00002 63 3PZ 0.00054 0.00117 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 0.00004 0.00037 -0.00004 65 4PX 0.00000 0.00000 0.00187 0.00013 -0.00010 66 4PY 0.00000 0.00000 0.00053 0.00047 -0.00001 67 4PZ 0.00045 0.00098 0.00000 0.00000 0.00000 68 5S 0.00000 0.00000 0.00000 -0.00002 0.00000 69 5PX 0.00000 0.00000 0.00010 0.00004 -0.00002 70 5PY 0.00000 0.00000 0.00005 -0.00001 0.00001 71 5PZ 0.00001 0.00002 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000 73 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000 74 6D-1 0.00001 0.00001 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00002 0.00000 76 6D-2 0.00000 0.00000 0.00002 0.00004 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00001 0.00001 78 7D+1 0.00001 0.00009 0.00000 0.00000 0.00000 79 7D-1 0.00011 0.00016 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00013 0.00009 0.00000 81 7D-2 0.00000 0.00000 0.00010 0.00003 -0.00001 82 4 H 1S 0.00000 0.00000 0.00116 0.00000 -0.00038 83 2S 0.00000 0.00000 0.00113 0.00000 -0.00050 84 3S 0.00000 0.00000 0.00012 0.00000 -0.00003 85 4PX 0.00000 0.00000 0.00012 0.00000 0.00000 86 4PY 0.00000 0.00000 0.00000 -0.00007 0.00000 87 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00014 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 -0.00003 0.00000 -0.00007 98 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 99 4PY 0.00000 0.00000 0.00001 0.00000 0.00033 100 4PZ 0.00000 0.00005 0.00000 0.00000 0.00000 101 5S 0.00000 0.00000 -0.00002 0.00000 -0.00002 102 5PX 0.00000 0.00000 0.00000 0.00002 0.00000 103 5PY 0.00000 0.00000 -0.00001 0.00000 0.00001 104 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00000 0.00000 0.00001 114 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 115 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 116 2S 0.00000 0.00000 0.00001 0.00001 0.00029 117 3S 0.00000 0.00000 0.00002 -0.00004 0.00009 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7D+1 0.00045 52 7D-1 0.00000 0.00127 53 7D+2 0.00000 0.00000 0.01048 54 7D-2 0.00000 0.00000 0.00000 0.00246 55 3 O 1S 0.00000 0.00000 -0.00006 -0.00034 0.63979 56 2S 0.00000 0.00000 -0.00007 -0.00051 0.51343 57 2PX 0.00000 0.00000 0.00373 0.00007 0.00000 58 2PY 0.00000 0.00000 0.00089 0.00106 0.00000 59 2PZ 0.00048 0.00099 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00026 0.00420 -0.04731 61 3PX 0.00000 0.00000 0.01579 0.00074 0.00000 62 3PY 0.00000 0.00000 0.00509 0.00310 0.00000 63 3PZ 0.00223 0.00458 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 -0.00049 0.00085 -0.02253 65 4PX 0.00000 0.00000 0.01574 0.00241 0.00000 66 4PY 0.00000 0.00000 0.00917 0.00009 0.00000 67 4PZ 0.00245 0.00507 0.00000 0.00000 0.00000 68 5S 0.00000 0.00000 -0.00003 -0.00021 -0.00035 69 5PX 0.00000 0.00000 0.00165 0.00052 0.00000 70 5PY 0.00000 0.00000 0.00091 -0.00015 0.00000 71 5PZ 0.00005 0.00022 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000 74 6D-1 0.00001 0.00001 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00004 0.00001 0.00000 76 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00001 -0.00005 0.00000 78 7D+1 -0.00005 0.00017 0.00000 0.00000 0.00000 79 7D-1 0.00023 0.00015 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00051 0.00011 0.00000 81 7D-2 0.00000 0.00000 0.00012 -0.00002 0.00000 82 4 H 1S 0.00000 0.00000 0.00444 0.00002 0.00000 83 2S 0.00000 0.00000 0.00579 0.00002 0.00001 84 3S 0.00000 0.00000 0.00183 0.00001 0.00006 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4PY 0.00000 0.00000 0.00000 -0.00020 0.00000 87 4PZ -0.00016 0.00000 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 91 2PY 0.00000 0.00000 -0.00003 0.00000 0.00000 92 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 -0.00009 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 -0.00017 0.00000 95 3PY 0.00000 0.00000 -0.00025 0.00000 0.00000 96 3PZ 0.00000 0.00033 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 -0.00136 0.00000 0.00000 98 4PX 0.00000 0.00000 0.00000 -0.00076 0.00000 99 4PY 0.00000 0.00000 -0.00158 0.00000 0.00000 100 4PZ 0.00000 0.00145 0.00000 0.00000 0.00000 101 5S 0.00000 0.00000 -0.00051 0.00000 -0.00001 102 5PX 0.00000 0.00000 0.00000 -0.00011 0.00000 103 5PY 0.00000 0.00000 -0.00019 0.00000 -0.00001 104 5PZ 0.00000 0.00019 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00001 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00009 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00008 0.00000 0.00000 114 7D-2 0.00000 0.00000 0.00000 -0.00003 0.00000 115 6 H 1S 0.00000 0.00000 0.00011 0.00021 0.00000 116 2S 0.00000 0.00000 0.00047 0.00088 0.00000 117 3S 0.00000 0.00000 0.00045 -0.00008 0.00001 118 4PX 0.00000 0.00000 0.00000 0.00011 0.00000 119 4PY 0.00000 0.00000 0.00001 0.00001 0.00000 120 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.52371 57 2PX 0.00000 0.16891 58 2PY 0.00000 0.00000 0.15333 59 2PZ 0.00000 0.00000 0.00000 0.11051 60 3S -0.09126 0.00000 0.00000 0.00000 0.70272 61 3PX 0.00000 0.14910 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.13378 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.10010 0.00000 64 4S -0.03722 0.00000 0.00000 0.00000 0.45607 65 4PX 0.00000 0.03790 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.03094 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.02638 0.00000 68 5S -0.00067 0.00000 0.00000 0.00000 0.01249 69 5PX 0.00000 0.00216 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00078 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00048 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 83 2S 0.00001 -0.00025 0.00001 0.00000 -0.00059 84 3S 0.00007 -0.00099 0.00024 0.00000 -0.00059 85 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 0.00000 0.00000 0.00000 98 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5S -0.00001 -0.00001 0.00001 0.00000 0.00019 102 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000 103 5PY -0.00001 -0.00001 0.00004 0.00000 0.00031 104 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 114 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 115 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 117 3S 0.00000 0.00007 0.00012 0.00000 0.00010 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PX 0.35150 62 3PY 0.00000 0.31178 63 3PZ 0.00000 0.00000 0.24208 64 4S 0.00000 0.00000 0.00000 0.58306 65 4PX 0.17357 0.00000 0.00000 0.00000 0.22478 66 4PY 0.00000 0.14023 0.00000 0.00000 0.00000 67 4PZ 0.00000 0.00000 0.12378 0.00000 0.00000 68 5S 0.00000 0.00000 0.00000 0.04427 0.00000 69 5PX 0.01292 0.00000 0.00000 0.00000 0.03323 70 5PY 0.00000 0.00459 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00290 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S -0.00006 0.00000 0.00000 -0.00017 -0.00282 83 2S -0.00235 0.00011 0.00000 -0.00100 -0.01280 84 3S -0.00634 0.00154 0.00000 0.00307 -0.01967 85 4PX 0.00002 -0.00002 0.00000 -0.00024 -0.00003 86 4PY 0.00004 0.00001 0.00000 -0.00003 0.00020 87 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S 0.00000 0.00001 0.00000 0.00007 -0.00004 98 4PX 0.00000 0.00000 0.00000 -0.00004 0.00006 99 4PY 0.00000 0.00006 0.00000 0.00026 -0.00008 100 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 101 5S -0.00005 0.00010 0.00000 0.00066 -0.00022 102 5PX -0.00003 -0.00007 0.00000 -0.00014 -0.00012 103 5PY -0.00003 0.00029 0.00000 0.00092 -0.00017 104 5PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 114 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 115 6 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 116 2S -0.00002 0.00000 0.00000 0.00006 -0.00024 117 3S 0.00051 0.00079 0.00000 0.00160 0.00187 118 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 119 4PY 0.00000 0.00000 0.00000 0.00001 0.00004 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PY 0.16970 67 4PZ 0.00000 0.16201 68 5S 0.00000 0.00000 0.01612 69 5PX 0.00000 0.00000 0.00000 0.01379 70 5PY 0.01210 0.00000 0.00000 0.00000 0.00394 71 5PZ 0.00000 0.00711 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S 0.00054 0.00000 0.00025 -0.00363 0.00070 83 2S 0.00232 0.00000 0.00112 -0.01203 0.00237 84 3S 0.00646 0.00000 0.00280 -0.01213 0.00338 85 4PX -0.00009 0.00000 -0.00003 -0.00009 0.00001 86 4PY 0.00003 0.00000 -0.00005 0.00000 -0.00001 87 4PZ 0.00000 0.00024 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 89 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 90 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 91 2PY 0.00000 0.00000 0.00001 -0.00001 0.00004 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00001 0.00000 0.00019 0.00000 0.00031 94 3PX 0.00000 0.00000 -0.00005 -0.00003 -0.00003 95 3PY 0.00006 0.00000 0.00010 -0.00007 0.00029 96 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 97 4S 0.00026 0.00000 0.00066 -0.00014 0.00092 98 4PX -0.00008 0.00000 -0.00022 -0.00012 -0.00017 99 4PY 0.00118 0.00000 0.00053 -0.00040 0.00129 100 4PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 101 5S 0.00053 0.00000 0.00023 -0.00021 0.00043 102 5PX -0.00040 0.00000 -0.00021 -0.00059 -0.00034 103 5PY 0.00129 0.00000 0.00043 -0.00034 0.00114 104 5PZ 0.00000 -0.00046 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 -0.00001 0.00000 0.00001 0.00001 -0.00002 114 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 115 6 H 1S 0.00003 0.00000 0.00020 0.00024 0.00036 116 2S 0.00034 0.00000 0.00077 0.00082 0.00141 117 3S 0.00410 0.00000 0.00190 0.00261 0.00363 118 4PX -0.00004 0.00000 0.00001 0.00001 -0.00002 119 4PY 0.00002 0.00000 0.00001 0.00001 -0.00002 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5PZ 0.00103 72 6D 0 0.00000 0.00010 73 6D+1 0.00000 0.00000 0.00004 74 6D-1 0.00000 0.00000 0.00000 0.00009 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00015 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00000 0.00006 0.00000 0.00000 0.00000 78 7D+1 0.00000 0.00000 0.00007 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00018 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00019 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 3S 0.00000 0.00000 0.00000 0.00000 0.00000 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ -0.00010 0.00000 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 0.00000 0.00000 0.00000 98 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 4PZ -0.00046 0.00000 0.00000 0.00000 0.00000 101 5S 0.00000 0.00000 0.00000 0.00000 0.00000 102 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 5PZ -0.00017 0.00000 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 114 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 115 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6D-2 0.00028 77 7D 0 0.00000 0.00022 78 7D+1 0.00000 0.00000 0.00067 79 7D-1 0.00000 0.00000 0.00000 0.00175 80 7D+2 0.00000 0.00000 0.00000 0.00000 0.00135 81 7D-2 0.00020 0.00000 0.00000 0.00000 0.00000 82 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 83 2S 0.00000 0.00000 0.00000 0.00000 0.00012 84 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 85 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00001 0.00001 0.00000 88 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 0.00000 0.00000 0.00000 98 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5S 0.00000 0.00000 0.00000 0.00000 0.00001 102 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 103 5PY 0.00000 0.00000 0.00000 0.00000 -0.00002 104 5PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 114 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 115 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 117 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 7D-2 0.00074 82 4 H 1S 0.00000 0.08150 83 2S 0.00002 0.08283 0.16908 84 3S -0.00008 0.01459 0.04543 0.04270 85 4PX 0.00001 0.00000 0.00000 0.00000 0.00187 86 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00007 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00012 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 -0.00002 0.00010 0.00000 94 3PX 0.00000 0.00000 -0.00002 0.00051 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00079 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S 0.00000 0.00002 0.00006 0.00160 0.00000 98 4PX 0.00000 -0.00001 -0.00024 0.00187 -0.00001 99 4PY 0.00000 0.00003 0.00034 0.00410 -0.00004 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5S 0.00000 0.00020 0.00077 0.00190 0.00001 102 5PX 0.00000 0.00024 0.00082 0.00261 0.00001 103 5PY 0.00000 0.00036 0.00141 0.00363 -0.00002 104 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 -0.00003 -0.00003 0.00000 114 7D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 115 6 H 1S 0.00000 0.00000 0.00000 0.00022 0.00000 116 2S -0.00001 0.00000 0.00004 0.00124 0.00000 117 3S 0.00000 0.00022 0.00124 0.00479 0.00000 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4PY 0.00017 87 4PZ 0.00000 0.00022 88 5 O 1S 0.00000 0.00000 0.63979 89 2S 0.00000 0.00000 0.51343 0.52371 90 2PX 0.00000 0.00000 0.00000 0.00000 0.16891 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 -0.04731 -0.09126 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.14910 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S 0.00001 0.00000 -0.02253 -0.03722 0.00000 98 4PX 0.00004 0.00000 0.00000 0.00000 0.03790 99 4PY 0.00002 0.00000 0.00000 0.00000 0.00000 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5S 0.00001 0.00000 -0.00035 -0.00067 0.00000 102 5PX 0.00001 0.00000 0.00000 0.00000 0.00216 103 5PY -0.00002 0.00000 0.00000 0.00000 0.00000 104 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 114 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 115 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00001 0.00001 -0.00025 117 3S 0.00000 0.00000 0.00006 0.00007 -0.00099 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 0.15333 92 2PZ 0.00000 0.11051 93 3S 0.00000 0.00000 0.70272 94 3PX 0.00000 0.00000 0.00000 0.35150 95 3PY 0.13378 0.00000 0.00000 0.00000 0.31178 96 3PZ 0.00000 0.10010 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 0.45607 0.00000 0.00000 98 4PX 0.00000 0.00000 0.00000 0.17357 0.00000 99 4PY 0.03094 0.00000 0.00000 0.00000 0.14023 100 4PZ 0.00000 0.02638 0.00000 0.00000 0.00000 101 5S 0.00000 0.00000 0.01249 0.00000 0.00000 102 5PX 0.00000 0.00000 0.00000 0.01292 0.00000 103 5PY 0.00078 0.00000 0.00000 0.00000 0.00459 104 5PZ 0.00000 0.00048 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 114 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 115 6 H 1S 0.00000 0.00000 -0.00001 -0.00006 0.00000 116 2S 0.00001 0.00000 -0.00059 -0.00235 0.00011 117 3S 0.00024 0.00000 -0.00059 -0.00634 0.00154 118 4PX 0.00000 0.00000 -0.00003 0.00002 -0.00002 119 4PY 0.00000 0.00000 0.00001 0.00004 0.00001 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 0.24208 97 4S 0.00000 0.58306 98 4PX 0.00000 0.00000 0.22478 99 4PY 0.00000 0.00000 0.00000 0.16970 100 4PZ 0.12378 0.00000 0.00000 0.00000 0.16201 101 5S 0.00000 0.04427 0.00000 0.00000 0.00000 102 5PX 0.00000 0.00000 0.03323 0.00000 0.00000 103 5PY 0.00000 0.00000 0.00000 0.01210 0.00000 104 5PZ 0.00290 0.00000 0.00000 0.00000 0.00711 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 114 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 115 6 H 1S 0.00000 -0.00017 -0.00282 0.00054 0.00000 116 2S 0.00000 -0.00100 -0.01280 0.00232 0.00000 117 3S 0.00000 0.00307 -0.01967 0.00646 0.00000 118 4PX 0.00000 -0.00024 -0.00003 -0.00009 0.00000 119 4PY 0.00000 -0.00003 0.00020 0.00003 0.00000 120 4PZ 0.00002 0.00000 0.00000 0.00000 0.00024 101 102 103 104 105 101 5S 0.01612 102 5PX 0.00000 0.01379 103 5PY 0.00000 0.00000 0.00394 104 5PZ 0.00000 0.00000 0.00000 0.00103 105 6D 0 0.00000 0.00000 0.00000 0.00000 0.00010 106 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 107 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 109 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00006 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 114 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 115 6 H 1S 0.00025 -0.00363 0.00070 0.00000 0.00000 116 2S 0.00112 -0.01203 0.00237 0.00000 0.00000 117 3S 0.00280 -0.01213 0.00338 0.00000 0.00000 118 4PX -0.00003 -0.00009 0.00001 0.00000 0.00000 119 4PY -0.00005 0.00000 -0.00001 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 106 107 108 109 110 106 6D+1 0.00004 107 6D-1 0.00000 0.00009 108 6D+2 0.00000 0.00000 0.00015 109 6D-2 0.00000 0.00000 0.00000 0.00028 110 7D 0 0.00000 0.00000 0.00000 0.00000 0.00022 111 7D+1 0.00007 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.00018 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00019 0.00000 0.00000 114 7D-2 0.00000 0.00000 0.00000 0.00020 0.00000 115 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 7D+1 0.00067 112 7D-1 0.00000 0.00175 113 7D+2 0.00000 0.00000 0.00135 114 7D-2 0.00000 0.00000 0.00000 0.00074 115 6 H 1S 0.00000 0.00000 0.00001 0.00000 0.08150 116 2S 0.00000 0.00000 0.00012 0.00002 0.08283 117 3S 0.00000 0.00000 -0.00003 -0.00008 0.01459 118 4PX 0.00000 0.00000 0.00001 0.00001 0.00000 119 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 120 4PZ 0.00001 0.00001 0.00000 0.00000 0.00000 116 117 118 119 120 116 2S 0.16908 117 3S 0.04543 0.04270 118 4PX 0.00000 0.00000 0.00187 119 4PY 0.00000 0.00000 0.00000 0.00017 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.00022 Gross orbital populations: 1 1 1 C 1S 1.10366 2 2S 0.88478 3 2PX 0.24235 4 2PY 0.24246 5 2PZ 0.14015 6 3S 0.80484 7 3PX 0.51013 8 3PY 0.49860 9 3PZ 0.33782 10 4S 0.33556 11 4PX 0.16801 12 4PY 0.09529 13 4PZ 0.21597 14 5S 0.02838 15 5PX 0.01612 16 5PY -0.00121 17 5PZ 0.01148 18 6D 0 0.00266 19 6D+1 0.00162 20 6D-1 0.00360 21 6D+2 0.01408 22 6D-2 0.01081 23 7D 0 0.00148 24 7D+1 0.00660 25 7D-1 0.01973 26 7D+2 0.08828 27 7D-2 0.02501 28 2 C 1S 1.10366 29 2S 0.88478 30 2PX 0.24235 31 2PY 0.24246 32 2PZ 0.14015 33 3S 0.80484 34 3PX 0.51013 35 3PY 0.49860 36 3PZ 0.33782 37 4S 0.33556 38 4PX 0.16801 39 4PY 0.09529 40 4PZ 0.21597 41 5S 0.02838 42 5PX 0.01612 43 5PY -0.00121 44 5PZ 0.01148 45 6D 0 0.00266 46 6D+1 0.00162 47 6D-1 0.00360 48 6D+2 0.01408 49 6D-2 0.01081 50 7D 0 0.00148 51 7D+1 0.00660 52 7D-1 0.01973 53 7D+2 0.08828 54 7D-2 0.02501 55 3 O 1S 1.08398 56 2S 0.90907 57 2PX 0.37239 58 2PY 0.34343 59 2PZ 0.24842 60 3S 1.02845 61 3PX 0.75352 62 3PY 0.70553 63 3PZ 0.53594 64 4S 0.87795 65 4PX 0.49105 66 4PY 0.40986 67 4PZ 0.44563 68 5S 0.02783 69 5PX 0.02746 70 5PY 0.00201 71 5PZ 0.01508 72 6D 0 0.00051 73 6D+1 0.00023 74 6D-1 0.00056 75 6D+2 0.00080 76 6D-2 0.00145 77 7D 0 0.00170 78 7D+1 0.00399 79 7D-1 0.01020 80 7D+2 0.00825 81 7D-2 0.00553 82 4 H 1S 0.27475 83 2S 0.50217 84 3S 0.07925 85 4PX 0.01908 86 4PY 0.00267 87 4PZ 0.00299 88 5 O 1S 1.08398 89 2S 0.90907 90 2PX 0.37239 91 2PY 0.34343 92 2PZ 0.24842 93 3S 1.02845 94 3PX 0.75352 95 3PY 0.70553 96 3PZ 0.53594 97 4S 0.87795 98 4PX 0.49105 99 4PY 0.40986 100 4PZ 0.44563 101 5S 0.02783 102 5PX 0.02746 103 5PY 0.00201 104 5PZ 0.01508 105 6D 0 0.00051 106 6D+1 0.00023 107 6D-1 0.00056 108 6D+2 0.00080 109 6D-2 0.00145 110 7D 0 0.00170 111 7D+1 0.00399 112 7D-1 0.01020 113 7D+2 0.00825 114 7D-2 0.00553 115 6 H 1S 0.27475 116 2S 0.50217 117 3S 0.07925 118 4PX 0.01908 119 4PY 0.00267 120 4PZ 0.00299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.819792 0.357870 -0.084052 -0.087909 0.393628 0.408932 2 C 0.357870 4.819792 0.393628 0.408932 -0.084052 -0.087909 3 O -0.084052 0.393628 8.023498 -0.050286 0.006847 0.021186 4 H -0.087909 0.408932 -0.050286 0.581230 0.021186 0.007765 5 O 0.393628 -0.084052 0.006847 0.021186 8.023498 -0.050286 6 H 0.408932 -0.087909 0.021186 0.007765 -0.050286 0.581230 Mulliken charges: 1 1 C 0.191740 2 C 0.191740 3 O -0.310822 4 H 0.119082 5 O -0.310822 6 H 0.119082 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310822 2 C 0.310822 3 O -0.310822 5 O -0.310822 Electronic spatial extent (au): = 268.3972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3308 YY= -31.0864 ZZ= -21.4818 XY= -3.4441 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3022 YY= -6.4534 ZZ= 3.1512 XY= -3.4441 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.4409 YYYY= -279.9953 ZZZZ= -19.2175 XXXY= -11.7160 XXXZ= 0.0000 YYYX= -11.9808 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.5767 XXZZ= -12.4327 YYZZ= -42.8261 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.3179 N-N= 1.019915033942D+02 E-N=-7.392396041830D+02 KE= 2.271346831576D+02 Symmetry AG KE= 1.114652848612D+02 Symmetry BG KE= 4.077580176994D+00 Symmetry AU KE= 3.292920137272D+00 Symmetry BU KE= 1.082988979821D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -19.174855 29.128341 2 (BU)--O -19.174849 29.129313 3 (AG)--O -10.297996 15.953739 4 (BU)--O -10.297757 15.956930 5 (AG)--O -1.108049 2.694201 6 (BU)--O -1.094793 2.808832 7 (AG)--O -0.722029 1.872191 8 (BU)--O -0.614238 1.432184 9 (AG)--O -0.516695 1.618721 10 (BU)--O -0.507721 2.448064 11 (AG)--O -0.474995 2.263612 12 (AU)--O -0.465171 1.646460 13 (BG)--O -0.414185 2.038790 14 (BU)--O -0.345324 2.374126 15 (AG)--O -0.283850 2.201836 16 (AU)--V -0.128677 1.984378 17 (BG)--V -0.008822 1.603706 18 (AG)--V 0.011774 0.280174 19 (BU)--V 0.015706 0.352079 20 (BU)--V 0.035071 0.332100 21 (AU)--V 0.049451 0.250521 22 (AG)--V 0.065488 0.340995 23 (AG)--V 0.086956 0.297223 24 (BG)--V 0.091304 0.374150 25 (BU)--V 0.141374 0.376715 26 (AG)--V 0.146301 0.609385 27 (BU)--V 0.152011 0.891574 28 (BU)--V 0.180908 0.587787 29 (BG)--V 0.197755 0.817844 30 (AG)--V 0.210592 0.796366 31 (BU)--V 0.225383 0.640995 32 (AU)--V 0.245573 0.590006 33 (BU)--V 0.247464 1.124640 34 (AG)--V 0.277999 0.884446 35 (AG)--V 0.293433 0.710300 36 (BU)--V 0.300682 2.249486 37 (BU)--V 0.390851 1.568625 38 (AG)--V 0.397698 1.280608 39 (BU)--V 0.459128 1.231007 40 (AU)--V 0.489863 1.363005 41 (BG)--V 0.506834 1.403024 42 (AG)--V 0.519403 1.219503 43 (BU)--V 0.569455 1.584030 44 (AU)--V 0.600510 1.324800 45 (BU)--V 0.609535 1.721150 46 (AG)--V 0.611418 2.300475 47 (BG)--V 0.663210 1.332733 48 (AG)--V 0.699176 1.186927 49 (AG)--V 0.749958 2.663392 50 (BU)--V 0.787027 2.473102 51 (AU)--V 0.884756 1.656323 52 (AG)--V 0.909193 2.120136 53 (AG)--V 0.982959 2.130241 54 (BG)--V 0.993652 1.735896 55 (BU)--V 1.007907 1.830357 56 (AU)--V 1.062426 2.661873 57 (BU)--V 1.067145 2.274813 58 (AG)--V 1.081117 2.177925 59 (BG)--V 1.086840 2.503529 60 (BU)--V 1.094153 2.331658 61 (AG)--V 1.179426 2.723626 62 (BU)--V 1.272807 2.684824 63 (AG)--V 1.363273 2.672054 64 (BU)--V 1.429292 3.003086 65 (AU)--V 1.469520 2.308160 66 (BU)--V 1.474311 3.771572 67 (BG)--V 1.493110 2.268698 68 (AG)--V 1.555149 4.075795 69 (BU)--V 1.595962 2.534467 70 (AG)--V 1.708474 2.652276 71 (AU)--V 1.803205 2.865674 72 (BG)--V 1.831793 2.697185 73 (BG)--V 1.890480 2.924979 74 (BU)--V 1.900667 3.430639 75 (AG)--V 2.028955 3.661674 76 (AU)--V 2.163857 3.061269 77 (BU)--V 2.178342 3.791398 78 (AG)--V 2.390147 3.333486 79 (BU)--V 2.433256 3.891937 80 (AG)--V 2.477466 4.045837 81 (BU)--V 2.524359 3.750977 82 (AG)--V 2.656014 4.579421 83 (AU)--V 2.666556 6.070394 84 (BU)--V 2.686392 4.251225 85 (BG)--V 2.773169 6.271905 86 (AG)--V 2.877982 4.954174 87 (AG)--V 2.961763 5.361555 88 (AU)--V 3.184713 4.916410 89 (AG)--V 3.241531 5.797477 90 (BG)--V 3.246308 5.114825 91 (BU)--V 3.299824 6.171452 92 (AG)--V 3.300602 6.162315 93 (AU)--V 3.321796 5.166615 94 (BG)--V 3.372444 5.175342 95 (BU)--V 3.487884 6.140741 96 (AG)--V 3.555990 5.910837 97 (BU)--V 3.652114 5.751339 98 (BU)--V 3.911337 6.836748 99 (AG)--V 3.912869 6.482169 100 (BU)--V 4.284582 7.322696 101 (AU)--V 4.974230 11.776033 102 (BG)--V 4.979254 11.763014 103 (BU)--V 5.097862 11.694890 104 (AG)--V 5.160472 11.805762 105 (AG)--V 5.906762 12.386906 106 (BU)--V 5.966958 12.318540 107 (AU)--V 6.715274 10.171175 108 (BG)--V 6.756131 10.204889 109 (BU)--V 6.770596 10.243700 110 (AG)--V 6.809390 10.251235 111 (BG)--V 6.926853 10.401142 112 (AU)--V 6.977225 10.441063 113 (BU)--V 7.116621 10.559111 114 (BU)--V 7.151213 10.649840 115 (AG)--V 7.159756 10.656729 116 (AG)--V 7.215918 10.647745 117 (BU)--V 23.901524 60.368108 118 (AG)--V 24.018574 60.477565 119 (BU)--V 49.886426 123.699063 120 (AG)--V 49.923123 123.694868 Total kinetic energy from orbitals= 2.271346831576D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124517/Gau-32497.EIn" output file "/scratch/webmo-13362/124517/Gau-32497.EOu" message file "/scratch/webmo-13362/124517/Gau-32497.EMs" fchk file "/scratch/webmo-13362/124517/Gau-32497.EFC" mat. el file "/scratch/webmo-13362/124517/Gau-32497.EUF" Writing Wrt12E file "/scratch/webmo-13362/124517/Gau-32497.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 7260 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Glyoxal NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.29778 2 C 1 s Val( 2s) 0.99826 -0.21433 3 C 1 s Ryd( 3s) 0.01131 0.63822 4 C 1 s Ryd( 4s) 0.00010 2.45010 5 C 1 s Ryd( 5s) 0.00003 16.86633 6 C 1 px Val( 2p) 1.04609 -0.09417 7 C 1 px Ryd( 3p) 0.00336 1.14217 8 C 1 px Ryd( 4p) 0.00011 1.87345 9 C 1 px Ryd( 5p) 0.00004 1.92581 10 C 1 py Val( 2p) 0.86990 -0.05000 11 C 1 py Ryd( 3p) 0.01003 1.01715 12 C 1 py Ryd( 4p) 0.00015 1.96460 13 C 1 py Ryd( 5p) 0.00005 4.32466 14 C 1 pz Val( 2p) 0.70380 -0.16813 15 C 1 pz Ryd( 3p) 0.00070 0.81063 16 C 1 pz Ryd( 4p) 0.00010 1.18100 17 C 1 pz Ryd( 5p) 0.00000 1.32867 18 C 1 dxy Ryd( 3d) 0.00218 2.57282 19 C 1 dxy Ryd( 4d) 0.00039 2.89800 20 C 1 dxz Ryd( 3d) 0.00048 2.17185 21 C 1 dxz Ryd( 4d) 0.00001 1.99476 22 C 1 dyz Ryd( 3d) 0.00084 2.19567 23 C 1 dyz Ryd( 4d) 0.00004 2.14901 24 C 1 dx2y2 Ryd( 3d) 0.00240 2.49170 25 C 1 dx2y2 Ryd( 4d) 0.00029 2.96488 26 C 1 dz2 Ryd( 3d) 0.00045 2.42620 27 C 1 dz2 Ryd( 4d) 0.00005 2.48055 28 C 2 s Cor( 1s) 1.99999 -10.29778 29 C 2 s Val( 2s) 0.99826 -0.21433 30 C 2 s Ryd( 3s) 0.01131 0.63822 31 C 2 s Ryd( 4s) 0.00010 2.45010 32 C 2 s Ryd( 5s) 0.00003 16.86633 33 C 2 px Val( 2p) 1.04609 -0.09417 34 C 2 px Ryd( 3p) 0.00336 1.14217 35 C 2 px Ryd( 4p) 0.00011 1.87345 36 C 2 px Ryd( 5p) 0.00004 1.92581 37 C 2 py Val( 2p) 0.86990 -0.05000 38 C 2 py Ryd( 3p) 0.01003 1.01715 39 C 2 py Ryd( 4p) 0.00015 1.96460 40 C 2 py Ryd( 5p) 0.00005 4.32466 41 C 2 pz Val( 2p) 0.70380 -0.16813 42 C 2 pz Ryd( 3p) 0.00070 0.81063 43 C 2 pz Ryd( 4p) 0.00010 1.18100 44 C 2 pz Ryd( 5p) 0.00000 1.32867 45 C 2 dxy Ryd( 3d) 0.00218 2.57282 46 C 2 dxy Ryd( 4d) 0.00039 2.89800 47 C 2 dxz Ryd( 3d) 0.00048 2.17185 48 C 2 dxz Ryd( 4d) 0.00001 1.99476 49 C 2 dyz Ryd( 3d) 0.00084 2.19567 50 C 2 dyz Ryd( 4d) 0.00004 2.14901 51 C 2 dx2y2 Ryd( 3d) 0.00240 2.49170 52 C 2 dx2y2 Ryd( 4d) 0.00029 2.96488 53 C 2 dz2 Ryd( 3d) 0.00045 2.42620 54 C 2 dz2 Ryd( 4d) 0.00005 2.48055 55 O 3 s Cor( 1s) 2.00000 -19.17410 56 O 3 s Val( 2s) 1.70970 -0.72893 57 O 3 s Ryd( 3s) 0.00076 2.05573 58 O 3 s Ryd( 4s) 0.00004 1.52372 59 O 3 s Ryd( 5s) 0.00000 48.32327 60 O 3 px Val( 2p) 1.78137 -0.31833 61 O 3 px Ryd( 3p) 0.00339 0.55413 62 O 3 px Ryd( 4p) 0.00011 1.37607 63 O 3 px Ryd( 5p) 0.00001 4.85131 64 O 3 py Val( 2p) 1.67131 -0.32330 65 O 3 py Ryd( 3p) 0.00219 0.60649 66 O 3 py Ryd( 4p) 0.00022 1.45654 67 O 3 py Ryd( 5p) 0.00002 5.14436 68 O 3 pz Val( 2p) 1.28899 -0.29897 69 O 3 pz Ryd( 3p) 0.00043 0.43718 70 O 3 pz Ryd( 4p) 0.00002 1.28047 71 O 3 pz Ryd( 5p) 0.00002 4.49133 72 O 3 dxy Ryd( 3d) 0.00616 2.04905 73 O 3 dxy Ryd( 4d) 0.00002 7.00221 74 O 3 dxz Ryd( 3d) 0.00121 1.62651 75 O 3 dxz Ryd( 4d) 0.00000 6.74686 76 O 3 dyz Ryd( 3d) 0.00331 1.70421 77 O 3 dyz Ryd( 4d) 0.00000 6.84737 78 O 3 dx2y2 Ryd( 3d) 0.00496 1.94450 79 O 3 dx2y2 Ryd( 4d) 0.00006 7.06504 80 O 3 dz2 Ryd( 3d) 0.00197 1.77640 81 O 3 dz2 Ryd( 4d) 0.00000 6.83718 82 H 4 s Val( 1s) 0.86809 -0.04459 83 H 4 s Ryd( 2s) 0.00324 0.40600 84 H 4 s Ryd( 3s) 0.00010 2.26652 85 H 4 px Ryd( 2p) 0.00105 2.48631 86 H 4 py Ryd( 2p) 0.00009 2.05409 87 H 4 pz Ryd( 2p) 0.00005 1.70223 88 O 5 s Cor( 1s) 2.00000 -19.17410 89 O 5 s Val( 2s) 1.70970 -0.72893 90 O 5 s Ryd( 3s) 0.00076 2.05573 91 O 5 s Ryd( 4s) 0.00004 1.52372 92 O 5 s Ryd( 5s) 0.00000 48.32327 93 O 5 px Val( 2p) 1.78137 -0.31833 94 O 5 px Ryd( 3p) 0.00339 0.55413 95 O 5 px Ryd( 4p) 0.00011 1.37607 96 O 5 px Ryd( 5p) 0.00001 4.85131 97 O 5 py Val( 2p) 1.67131 -0.32330 98 O 5 py Ryd( 3p) 0.00219 0.60649 99 O 5 py Ryd( 4p) 0.00022 1.45654 100 O 5 py Ryd( 5p) 0.00002 5.14436 101 O 5 pz Val( 2p) 1.28899 -0.29897 102 O 5 pz Ryd( 3p) 0.00043 0.43718 103 O 5 pz Ryd( 4p) 0.00002 1.28047 104 O 5 pz Ryd( 5p) 0.00002 4.49133 105 O 5 dxy Ryd( 3d) 0.00616 2.04905 106 O 5 dxy Ryd( 4d) 0.00002 7.00221 107 O 5 dxz Ryd( 3d) 0.00121 1.62651 108 O 5 dxz Ryd( 4d) 0.00000 6.74686 109 O 5 dyz Ryd( 3d) 0.00331 1.70421 110 O 5 dyz Ryd( 4d) 0.00000 6.84737 111 O 5 dx2y2 Ryd( 3d) 0.00496 1.94450 112 O 5 dx2y2 Ryd( 4d) 0.00006 7.06504 113 O 5 dz2 Ryd( 3d) 0.00197 1.77640 114 O 5 dz2 Ryd( 4d) 0.00000 6.83718 115 H 6 s Val( 1s) 0.86809 -0.04459 116 H 6 s Ryd( 2s) 0.00324 0.40600 117 H 6 s Ryd( 3s) 0.00010 2.26652 118 H 6 px Ryd( 2p) 0.00105 2.48631 119 H 6 py Ryd( 2p) 0.00009 2.05409 120 H 6 pz Ryd( 2p) 0.00005 1.70223 Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom O 3 Population inversion found on atom O 5 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.34888 1.99999 3.61804 0.03309 5.65112 C 2 0.34888 1.99999 3.61804 0.03309 5.65112 O 3 -0.47627 2.00000 6.45138 0.02490 8.47627 H 4 0.12739 0.00000 0.86809 0.00452 0.87261 O 5 -0.47627 2.00000 6.45138 0.02490 8.47627 H 6 0.12739 0.00000 0.86809 0.00452 0.87261 ==================================================================== * Total * 0.00000 7.99996 21.87501 0.12503 30.00000 Natural Population --------------------------------------------------------- Core 7.99996 ( 99.9996% of 8) Valence 21.87501 ( 99.4319% of 22) Natural Minimal Basis 29.87497 ( 99.5832% of 30) Natural Rydberg Basis 0.12503 ( 0.4168% of 30) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.00)2p( 2.62)3s( 0.01)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.00)2p( 2.62)3s( 0.01)3p( 0.01)3d( 0.01) O 3 [core]2s( 1.71)2p( 4.74)3p( 0.01)3d( 0.02) H 4 1s( 0.87) O 5 [core]2s( 1.71)2p( 4.74)3p( 0.01)3d( 0.02) H 6 1s( 0.87) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 26.26884 3.73116 4 4 0 5 5 5 2 2 1.88 29.64005 0.35995 4 7 0 4 0 1 3 2 1.52 29.64005 0.35995 4 7 0 4 0 1 4 2 1.88 29.64005 0.35995 4 7 0 4 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 7.99996 (100.000% of 8) Valence Lewis 21.64008 ( 98.364% of 22) ================== ============================= Total Lewis 29.64005 ( 98.800% of 30) ----------------------------------------------------- Valence non-Lewis 0.30625 ( 1.021% of 30) Rydberg non-Lewis 0.05370 ( 0.179% of 30) ================== ============================= Total non-Lewis 0.35995 ( 1.200% of 30) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) O 3 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) O 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.98689) LP ( 1) O 3 s( 59.22%)p 0.69( 40.70%)d 0.00( 0.09%) 0.0000 0.7695 0.0097 -0.0009 0.0000 -0.3368 0.0011 0.0003 -0.0020 -0.5418 0.0001 0.0024 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0214 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0107 0.0000 0.0167 0.0004 6. (1.88121) LP ( 2) O 3 s( 0.03%)p99.99( 99.71%)d 7.78( 0.25%) 0.0000 0.0173 0.0040 0.0031 0.0001 -0.8367 -0.0144 -0.0009 0.0004 0.5447 0.0120 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0221 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0452 0.0016 -0.0011 0.0001 7. (1.98689) LP ( 1) O 5 s( 59.22%)p 0.69( 40.70%)d 0.00( 0.09%) 0.0000 0.7695 0.0097 -0.0009 0.0000 0.3368 -0.0011 -0.0003 0.0020 0.5418 -0.0001 -0.0024 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0214 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0107 0.0000 0.0167 0.0004 8. (1.88121) LP ( 2) O 5 s( 0.03%)p99.99( 99.71%)d 7.78( 0.25%) 0.0000 0.0173 0.0040 0.0031 0.0001 0.8367 0.0144 0.0009 -0.0004 -0.5447 -0.0120 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0221 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0452 0.0016 -0.0011 0.0001 9. (1.98947) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 33.77%)p 1.96( 66.11%)d 0.00( 0.12%) 0.0000 0.5811 -0.0056 -0.0020 0.0017 0.3758 -0.0076 -0.0006 0.0026 -0.7209 0.0008 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0278 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0020 -0.0102 -0.0033 ( 50.00%) 0.7071* C 2 s( 33.77%)p 1.96( 66.11%)d 0.00( 0.12%) 0.0000 0.5811 -0.0056 -0.0020 0.0017 -0.3758 0.0076 0.0006 -0.0026 0.7209 -0.0008 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0278 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0020 -0.0102 -0.0033 10. (1.99784) BD ( 1) C 1- O 5 ( 34.55%) 0.5878* C 1 s( 33.46%)p 1.98( 66.38%)d 0.00( 0.16%) 0.0000 0.5722 0.0847 -0.0012 -0.0032 0.4331 0.0247 -0.0043 -0.0002 0.6856 0.0742 0.0012 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0308 -0.0119 0.0000 0.0000 0.0000 0.0000 -0.0128 0.0048 -0.0180 0.0047 ( 65.45%) 0.8090* O 5 s( 40.73%)p 1.44( 58.77%)d 0.01( 0.50%) 0.0000 0.6379 -0.0181 0.0014 0.0000 -0.4272 0.0096 0.0030 -0.0001 -0.6363 0.0113 0.0042 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0572 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0259 -0.0004 -0.0326 -0.0005 11. (1.96985) BD ( 2) C 1- O 5 ( 34.84%) 0.5903* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 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 0.9986 -0.0317 0.0119 0.0000 0.0000 0.0000 0.0265 0.0031 0.0294 -0.0021 0.0000 0.0000 0.0000 0.0000 ( 65.16%) 0.8072* O 5 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 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 0.9981 -0.0158 0.0036 -0.0034 0.0000 0.0000 -0.0302 -0.0007 -0.0507 -0.0006 0.0000 0.0000 0.0000 0.0000 12. (1.98952) BD ( 1) C 1- H 6 ( 58.29%) 0.7635* C 1 s( 33.26%)p 2.00( 66.65%)d 0.00( 0.09%) 0.0000 0.5754 -0.0387 0.0012 0.0003 -0.8152 0.0183 0.0039 -0.0021 0.0385 0.0079 0.0011 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0013 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0286 0.0022 -0.0094 -0.0033 ( 41.71%) 0.6459* H 6 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0115 -0.0009 0.0301 -0.0008 0.0000 13. (1.99784) BD ( 1) C 2- O 3 ( 34.55%) 0.5878* C 2 s( 33.46%)p 1.98( 66.38%)d 0.00( 0.16%) 0.0000 0.5722 0.0847 -0.0012 -0.0032 -0.4331 -0.0247 0.0043 0.0002 -0.6856 -0.0742 -0.0012 0.0026 0.0000 0.0000 0.0000 0.0000 0.0308 -0.0119 0.0000 0.0000 0.0000 0.0000 -0.0128 0.0048 -0.0180 0.0047 ( 65.45%) 0.8090* O 3 s( 40.73%)p 1.44( 58.77%)d 0.01( 0.50%) 0.0000 0.6379 -0.0181 0.0014 0.0000 0.4272 -0.0096 -0.0030 0.0001 0.6363 -0.0113 -0.0042 0.0008 0.0000 0.0000 0.0000 0.0000 0.0572 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0259 -0.0004 -0.0326 -0.0005 14. (1.96985) BD ( 2) C 2- O 3 ( 34.84%) 0.5903* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 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 0.9986 -0.0317 0.0119 0.0000 0.0000 0.0000 -0.0265 -0.0031 -0.0294 0.0021 0.0000 0.0000 0.0000 0.0000 ( 65.16%) 0.8072* O 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 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 0.9981 -0.0158 0.0036 -0.0034 0.0000 0.0000 0.0302 0.0007 0.0507 0.0006 0.0000 0.0000 0.0000 0.0000 15. (1.98952) BD ( 1) C 2- H 4 ( 58.29%) 0.7635* C 2 s( 33.26%)p 2.00( 66.65%)d 0.00( 0.09%) 0.0000 0.5754 -0.0387 0.0012 0.0003 0.8152 -0.0183 -0.0039 0.0021 -0.0385 -0.0079 -0.0011 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0013 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0286 0.0022 -0.0094 -0.0033 ( 41.71%) 0.6459* H 4 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0115 -0.0009 -0.0301 0.0008 0.0000 ---------------- non-Lewis ---------------------------------------------------- 16. (0.10586) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 33.77%)p 1.96( 66.11%)d 0.00( 0.12%) 0.0000 0.5811 -0.0056 -0.0020 0.0017 0.3758 -0.0076 -0.0006 0.0026 -0.7209 0.0008 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0278 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0020 -0.0102 -0.0033 ( 50.00%) -0.7071* C 2 s( 33.77%)p 1.96( 66.11%)d 0.00( 0.12%) 0.0000 0.5811 -0.0056 -0.0020 0.0017 -0.3758 0.0076 0.0006 -0.0026 0.7209 -0.0008 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0278 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0020 -0.0102 -0.0033 17. (0.00390) BD*( 1) C 1- O 5 ( 65.45%) 0.8090* C 1 s( 33.46%)p 1.98( 66.38%)d 0.00( 0.16%) 0.0000 0.5722 0.0847 -0.0012 -0.0032 0.4331 0.0247 -0.0043 -0.0002 0.6856 0.0742 0.0012 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0308 -0.0119 0.0000 0.0000 0.0000 0.0000 -0.0128 0.0048 -0.0180 0.0047 ( 34.55%) -0.5878* O 5 s( 40.73%)p 1.44( 58.77%)d 0.01( 0.50%) 0.0000 0.6379 -0.0181 0.0014 0.0000 -0.4272 0.0096 0.0030 -0.0001 -0.6363 0.0113 0.0042 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0572 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0259 -0.0004 -0.0326 -0.0005 18. (0.02949) BD*( 2) C 1- O 5 ( 65.16%) 0.8072* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 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 0.9986 -0.0317 0.0119 0.0000 0.0000 0.0000 0.0265 0.0031 0.0294 -0.0021 0.0000 0.0000 0.0000 0.0000 ( 34.84%) -0.5903* O 5 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 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 0.9981 -0.0158 0.0036 -0.0034 0.0000 0.0000 -0.0302 -0.0007 -0.0507 -0.0006 0.0000 0.0000 0.0000 0.0000 19. (0.06680) BD*( 1) C 1- H 6 ( 41.71%) 0.6459* C 1 s( 33.26%)p 2.00( 66.65%)d 0.00( 0.09%) 0.0000 -0.5754 0.0387 -0.0012 -0.0003 0.8152 -0.0183 -0.0039 0.0021 -0.0385 -0.0079 -0.0011 0.0013 0.0000 0.0000 0.0000 0.0000 0.0013 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0286 -0.0022 0.0094 0.0033 ( 58.29%) -0.7635* H 6 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0115 0.0009 -0.0301 0.0008 0.0000 20. (0.00390) BD*( 1) C 2- O 3 ( 65.45%) 0.8090* C 2 s( 33.46%)p 1.98( 66.38%)d 0.00( 0.16%) 0.0000 0.5722 0.0847 -0.0012 -0.0032 -0.4331 -0.0247 0.0043 0.0002 -0.6856 -0.0742 -0.0012 0.0026 0.0000 0.0000 0.0000 0.0000 0.0308 -0.0119 0.0000 0.0000 0.0000 0.0000 -0.0128 0.0048 -0.0180 0.0047 ( 34.55%) -0.5878* O 3 s( 40.73%)p 1.44( 58.77%)d 0.01( 0.50%) 0.0000 0.6379 -0.0181 0.0014 0.0000 0.4272 -0.0096 -0.0030 0.0001 0.6363 -0.0113 -0.0042 0.0008 0.0000 0.0000 0.0000 0.0000 0.0572 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0259 -0.0004 -0.0326 -0.0005 21. (0.02949) BD*( 2) C 2- O 3 ( 65.16%) 0.8072* C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 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 0.9986 -0.0317 0.0119 0.0000 0.0000 0.0000 -0.0265 -0.0031 -0.0294 0.0021 0.0000 0.0000 0.0000 0.0000 ( 34.84%) -0.5903* O 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 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 0.9981 -0.0158 0.0036 -0.0034 0.0000 0.0000 0.0302 0.0007 0.0507 0.0006 0.0000 0.0000 0.0000 0.0000 22. (0.06680) BD*( 1) C 2- H 4 ( 41.71%) 0.6459* C 2 s( 33.26%)p 2.00( 66.65%)d 0.00( 0.09%) 0.0000 -0.5754 0.0387 -0.0012 -0.0003 -0.8152 0.0183 0.0039 -0.0021 0.0385 0.0079 0.0011 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0013 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0286 -0.0022 0.0094 0.0033 ( 58.29%) -0.7635* H 4 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0115 0.0009 0.0301 -0.0008 0.0000 23. (0.01136) RY ( 1) C 1 s( 31.27%)p 2.20( 68.68%)d 0.00( 0.05%) 0.0000 -0.0558 0.5556 0.0099 0.0284 -0.0539 0.4090 0.0122 0.0280 -0.0800 0.7130 0.0274 0.0096 0.0000 0.0000 0.0000 0.0000 -0.0057 -0.0161 0.0000 0.0000 0.0000 0.0000 -0.0114 -0.0020 0.0012 0.0078 24. (0.00368) RY ( 2) C 1 s( 29.86%)p 0.65( 19.46%)d 1.70( 50.68%) 0.0000 0.0040 0.5447 -0.0213 0.0389 -0.0507 -0.2913 0.0771 0.0632 0.0026 -0.2817 0.1156 -0.0670 0.0000 0.0000 0.0000 0.0000 -0.3243 -0.0641 0.0000 0.0000 0.0000 0.0000 -0.5872 0.2266 -0.0350 -0.0122 25. (0.00137) RY ( 3) C 1 s( 29.08%)p 0.78( 22.77%)d 1.66( 48.15%) 0.0000 0.0034 0.5234 0.1282 -0.0211 -0.0186 -0.4296 -0.0676 -0.0153 -0.0365 -0.1566 -0.0091 0.1096 0.0000 0.0000 0.0000 0.0000 0.4689 -0.0532 0.0000 0.0000 0.0000 0.0000 0.5056 0.0379 -0.0099 0.0394 26. (0.00060) RY ( 4) C 1 s( 6.31%)p 2.25( 14.20%)d12.59( 79.48%) 0.0000 -0.0049 -0.1145 0.2231 0.0145 0.0119 -0.2053 -0.0307 -0.0877 0.0191 0.1884 0.2346 -0.0149 0.0000 0.0000 0.0000 0.0000 -0.5116 -0.5753 0.0000 0.0000 0.0000 0.0000 0.3412 0.1999 0.1702 0.1296 27. (0.00046) RY ( 5) C 1 s( 0.00%)p 1.00( 1.50%)d65.88( 98.50%) 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 -0.0354 -0.1096 0.0384 0.0147 0.0000 0.0000 0.1661 0.1056 0.9295 0.2870 0.0000 0.0000 0.0000 0.0000 28. (0.00015) RY ( 6) C 1 s( 16.46%)p 3.18( 52.39%)d 1.89( 31.15%) 0.0000 0.0017 -0.1423 0.3799 0.0074 0.0031 -0.1334 0.4062 0.1237 -0.0061 0.1929 -0.5242 -0.1173 0.0000 0.0000 0.0000 0.0000 0.1757 0.0214 0.0000 0.0000 0.0000 0.0000 -0.1190 0.4810 0.1824 -0.0362 29. (0.00010) RY ( 7) C 1 s( 24.24%)p 2.82( 68.25%)d 0.31( 7.51%) 30. (0.00000) RY ( 8) C 1 s( 0.92%)p43.51( 40.10%)d63.99( 58.97%) 31. (0.00000) RY ( 9) C 1 s( 20.40%)p 2.41( 49.09%)d 1.50( 30.51%) 32. (0.00000) RY (10) C 1 s( 19.17%)p 1.39( 26.68%)d 2.82( 54.15%) 33. (0.00000) RY (11) C 1 s( 0.00%)p 1.00( 98.72%)d 0.01( 1.28%) 34. (0.00000) RY (12) C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 35. (0.00000) RY (13) C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 36. (0.00000) RY (14) C 1 s( 19.77%)p 1.59( 31.43%)d 2.47( 48.80%) 37. (0.00000) RY (15) C 1 s( 9.58%)p 6.26( 60.00%)d 3.18( 30.42%) 38. (0.00000) RY (16) C 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 39. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 40. (0.00000) RY (18) C 1 s( 18.66%)p 1.74( 32.52%)d 2.62( 48.82%) 41. (0.00000) RY (19) C 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 42. (0.00000) RY (20) C 1 s( 20.05%)p 2.76( 55.41%)d 1.22( 24.55%) 43. (0.00000) RY (21) C 1 s( 52.76%)p 0.68( 35.71%)d 0.22( 11.53%) 44. (0.00000) RY (22) C 1 s( 0.98%)p24.73( 24.16%)d76.62( 74.86%) 45. (0.01136) RY ( 1) C 2 s( 31.27%)p 2.20( 68.68%)d 0.00( 0.05%) 0.0000 -0.0558 0.5556 0.0099 0.0284 0.0539 -0.4090 -0.0122 -0.0280 0.0800 -0.7130 -0.0274 -0.0096 0.0000 0.0000 0.0000 0.0000 -0.0057 -0.0161 0.0000 0.0000 0.0000 0.0000 -0.0114 -0.0020 0.0012 0.0078 46. (0.00368) RY ( 2) C 2 s( 29.86%)p 0.65( 19.46%)d 1.70( 50.68%) 0.0000 0.0040 0.5447 -0.0213 0.0389 0.0507 0.2913 -0.0771 -0.0632 -0.0026 0.2817 -0.1156 0.0670 0.0000 0.0000 0.0000 0.0000 -0.3243 -0.0641 0.0000 0.0000 0.0000 0.0000 -0.5872 0.2266 -0.0350 -0.0122 47. (0.00137) RY ( 3) C 2 s( 29.08%)p 0.78( 22.77%)d 1.66( 48.15%) 0.0000 0.0034 0.5234 0.1282 -0.0211 0.0186 0.4296 0.0676 0.0153 0.0365 0.1566 0.0091 -0.1096 0.0000 0.0000 0.0000 0.0000 0.4689 -0.0532 0.0000 0.0000 0.0000 0.0000 0.5056 0.0379 -0.0099 0.0394 48. (0.00060) RY ( 4) C 2 s( 6.31%)p 2.25( 14.20%)d12.59( 79.48%) 0.0000 -0.0049 -0.1145 0.2231 0.0145 -0.0119 0.2053 0.0307 0.0877 -0.0191 -0.1884 -0.2346 0.0149 0.0000 0.0000 0.0000 0.0000 -0.5116 -0.5753 0.0000 0.0000 0.0000 0.0000 0.3412 0.1999 0.1702 0.1296 49. (0.00046) RY ( 5) C 2 s( 0.00%)p 1.00( 1.50%)d65.88( 98.50%) 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 0.0354 0.1096 -0.0384 -0.0147 0.0000 0.0000 0.1661 0.1056 0.9295 0.2870 0.0000 0.0000 0.0000 0.0000 50. (0.00015) RY ( 6) C 2 s( 16.46%)p 3.18( 52.39%)d 1.89( 31.15%) 0.0000 0.0017 -0.1423 0.3799 0.0074 -0.0031 0.1334 -0.4062 -0.1237 0.0061 -0.1929 0.5242 0.1173 0.0000 0.0000 0.0000 0.0000 0.1757 0.0214 0.0000 0.0000 0.0000 0.0000 -0.1190 0.4810 0.1824 -0.0362 51. (0.00010) RY ( 7) C 2 s( 24.24%)p 2.82( 68.25%)d 0.31( 7.51%) 52. (0.00000) RY ( 8) C 2 s( 0.92%)p43.51( 40.10%)d63.99( 58.97%) 53. (0.00000) RY ( 9) C 2 s( 11.26%)p 4.64( 52.26%)d 3.24( 36.47%) 54. (0.00000) RY (10) C 2 s( 19.17%)p 1.39( 26.68%)d 2.82( 54.15%) 55. (0.00000) RY (11) C 2 s( 0.00%)p 1.00( 98.72%)d 0.01( 1.28%) 56. (0.00000) RY (12) C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 57. (0.00000) RY (13) C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 58. (0.00000) RY (14) C 2 s( 14.69%)p 2.77( 40.63%)d 3.04( 44.68%) 59. (0.00000) RY (15) C 2 s( 9.58%)p 6.26( 60.00%)d 3.18( 30.42%) 60. (0.00000) RY (16) C 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 61. (0.00000) RY (17) C 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 62. (0.00000) RY (18) C 2 s( 30.59%)p 0.88( 26.88%)d 1.39( 42.53%) 63. (0.00000) RY (19) C 2 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 64. (0.00000) RY (20) C 2 s( 10.10%)p 6.04( 61.00%)d 2.86( 28.91%) 65. (0.00000) RY (21) C 2 s( 65.00%)p 0.36( 23.39%)d 0.18( 11.61%) 66. (0.00000) RY (22) C 2 s( 0.98%)p24.73( 24.16%)d76.62( 74.86%) 67. (0.00472) RY ( 1) O 3 s( 1.13%)p85.70( 97.22%)d 1.45( 1.65%) 0.0000 0.0009 0.0999 0.0369 0.0018 0.0196 -0.7764 -0.0199 -0.0007 -0.0095 0.6062 -0.0294 -0.0148 0.0000 0.0000 0.0000 0.0000 -0.0491 0.0490 0.0000 0.0000 0.0000 0.0000 -0.0290 0.1039 -0.0035 0.0011 68. (0.00032) RY ( 2) O 3 s( 14.72%)p 5.65( 83.19%)d 0.14( 2.09%) 0.0000 0.0028 0.3823 -0.0332 0.0014 0.0097 -0.1759 0.4893 0.0541 0.0123 -0.2472 0.7015 0.0723 0.0000 0.0000 0.0000 0.0000 -0.0888 -0.0548 0.0000 0.0000 0.0000 0.0000 0.0529 0.0733 0.0111 0.0410 69. (0.00016) RY ( 3) O 3 s( 0.00%)p 1.00( 93.09%)d 0.07( 6.91%) 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 0.0144 0.9622 0.0058 0.0701 0.0000 0.0000 0.2152 -0.0824 -0.1042 -0.0714 0.0000 0.0000 0.0000 0.0000 70. (0.00010) RY ( 4) O 3 s( 34.25%)p 0.59( 20.04%)d 1.33( 45.72%) 0.0000 0.0074 0.4891 0.3209 -0.0130 0.0251 0.2049 0.1636 0.1282 0.0015 0.1081 -0.3203 0.0172 0.0000 0.0000 0.0000 0.0000 -0.4494 0.0318 0.0000 0.0000 0.0000 0.0000 -0.1994 -0.0442 -0.4541 0.0791 71. (0.00004) RY ( 5) O 3 s( 7.65%)p 6.82( 52.13%)d 5.26( 40.23%) 72. (0.00001) RY ( 6) O 3 s( 9.17%)p 4.22( 38.69%)d 5.69( 52.14%) 73. (0.00000) RY ( 7) O 3 s( 15.16%)p 5.03( 76.17%)d 0.57( 8.67%) 74. (0.00000) RY ( 8) O 3 s( 57.52%)p 0.54( 31.09%)d 0.20( 11.39%) 75. (0.00000) RY ( 9) O 3 s( 37.09%)p 1.45( 53.69%)d 0.25( 9.21%) 76. (0.00000) RY (10) O 3 s( 78.59%)p 0.17( 13.33%)d 0.10( 8.08%) 77. (0.00000) RY (11) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 78. (0.00000) RY (12) O 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 79. (0.00000) RY (13) O 3 s( 21.52%)p 0.99( 21.22%)d 2.66( 57.27%) 80. (0.00000) RY (14) O 3 s( 1.07%)p 5.78( 6.20%)d86.33( 92.72%) 81. (0.00000) RY (15) O 3 s( 0.00%)p 1.00( 4.85%)d19.60( 95.15%) 82. (0.00000) RY (16) O 3 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 83. (0.00000) RY (17) O 3 s( 0.00%)p 1.00( 1.29%)d76.55( 98.71%) 84. (0.00000) RY (18) O 3 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 85. (0.00000) RY (19) O 3 s( 16.92%)p 1.96( 33.07%)d 2.96( 50.01%) 86. (0.00000) RY (20) O 3 s( 1.84%)p 2.08( 3.84%)d51.18( 94.32%) 87. (0.00000) RY (21) O 3 s( 2.50%)p27.25( 68.03%)d11.80( 29.47%) 88. (0.00000) RY (22) O 3 s( 0.89%)p 3.28( 2.91%)d99.99( 96.20%) 89. (0.00339) RY ( 1) H 4 s( 98.93%)p 0.01( 1.07%) 0.0103 0.9946 0.0041 -0.0350 0.0976 0.0000 90. (0.00022) RY ( 2) H 4 s( 23.67%)p 3.22( 76.33%) -0.0259 -0.0522 0.4831 -0.8478 0.2108 0.0000 91. (0.00007) RY ( 3) H 4 s( 63.73%)p 0.57( 36.27%) 92. (0.00005) RY ( 4) H 4 s( 0.00%)p 1.00(100.00%) 93. (0.00005) RY ( 5) H 4 s( 13.76%)p 6.27( 86.24%) 94. (0.00472) RY ( 1) O 5 s( 1.13%)p85.70( 97.22%)d 1.45( 1.65%) 0.0000 0.0009 0.0999 0.0369 0.0018 -0.0196 0.7764 0.0199 0.0007 0.0095 -0.6062 0.0294 0.0148 0.0000 0.0000 0.0000 0.0000 -0.0491 0.0490 0.0000 0.0000 0.0000 0.0000 -0.0290 0.1039 -0.0035 0.0011 95. (0.00032) RY ( 2) O 5 s( 14.72%)p 5.65( 83.19%)d 0.14( 2.09%) 0.0000 0.0028 0.3823 -0.0332 0.0014 -0.0097 0.1759 -0.4893 -0.0541 -0.0123 0.2472 -0.7015 -0.0723 0.0000 0.0000 0.0000 0.0000 -0.0888 -0.0548 0.0000 0.0000 0.0000 0.0000 0.0529 0.0733 0.0111 0.0410 96. (0.00016) RY ( 3) O 5 s( 0.00%)p 1.00( 93.09%)d 0.07( 6.91%) 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 0.0144 0.9622 0.0058 0.0701 0.0000 0.0000 -0.2152 0.0824 0.1042 0.0714 0.0000 0.0000 0.0000 0.0000 97. (0.00010) RY ( 4) O 5 s( 34.25%)p 0.59( 20.04%)d 1.33( 45.72%) 0.0000 0.0074 0.4891 0.3209 -0.0130 -0.0251 -0.2049 -0.1636 -0.1282 -0.0015 -0.1081 0.3203 -0.0172 0.0000 0.0000 0.0000 0.0000 -0.4494 0.0318 0.0000 0.0000 0.0000 0.0000 -0.1994 -0.0442 -0.4541 0.0791 98. (0.00004) RY ( 5) O 5 s( 7.65%)p 6.82( 52.13%)d 5.26( 40.23%) 99. (0.00001) RY ( 6) O 5 s( 9.17%)p 4.22( 38.69%)d 5.69( 52.14%) 100. (0.00000) RY ( 7) O 5 s( 15.16%)p 5.03( 76.17%)d 0.57( 8.67%) 101. (0.00000) RY ( 8) O 5 s( 57.52%)p 0.54( 31.09%)d 0.20( 11.39%) 102. (0.00000) RY ( 9) O 5 s( 31.86%)p 1.54( 49.22%)d 0.59( 18.92%) 103. (0.00000) RY (10) O 5 s( 80.73%)p 0.14( 11.21%)d 0.10( 8.06%) 104. (0.00000) RY (11) O 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 105. (0.00000) RY (12) O 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 106. (0.00000) RY (13) O 5 s( 21.52%)p 0.99( 21.22%)d 2.66( 57.27%) 107. (0.00000) RY (14) O 5 s( 2.19%)p 4.38( 9.56%)d40.37( 88.25%) 108. (0.00000) RY (15) O 5 s( 0.00%)p 1.00( 4.85%)d19.60( 95.15%) 109. (0.00000) RY (16) O 5 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 110. (0.00000) RY (17) O 5 s( 0.00%)p 1.00( 1.29%)d76.55( 98.71%) 111. (0.00000) RY (18) O 5 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 112. (0.00000) RY (19) O 5 s( 16.92%)p 1.96( 33.07%)d 2.96( 50.01%) 113. (0.00000) RY (20) O 5 s( 3.83%)p 1.85( 7.07%)d23.29( 89.10%) 114. (0.00000) RY (21) O 5 s( 2.50%)p27.25( 68.03%)d11.80( 29.47%) 115. (0.00000) RY (22) O 5 s( 0.89%)p 3.28( 2.91%)d99.99( 96.20%) 116. (0.00339) RY ( 1) H 6 s( 98.93%)p 0.01( 1.07%) 0.0103 0.9946 0.0041 0.0350 -0.0976 0.0000 117. (0.00022) RY ( 2) H 6 s( 23.67%)p 3.22( 76.33%) -0.0259 -0.0522 0.4831 0.8478 -0.2108 0.0000 118. (0.00007) RY ( 3) H 6 s( 63.73%)p 0.57( 36.27%) 119. (0.00005) RY ( 4) H 6 s( 0.00%)p 1.00(100.00%) 120. (0.00005) RY ( 5) H 6 s( 13.76%)p 6.27( 86.24%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 5. LP ( 1) O 3 -- -- 90.0 238.3 -- -- -- -- 6. LP ( 2) O 3 -- -- 90.0 145.9 -- -- -- -- 7. LP ( 1) O 5 -- -- 90.0 58.3 -- -- -- -- 8. LP ( 2) O 5 -- -- 90.0 325.9 -- -- -- -- 9. BD ( 1) C 1- C 2 90.0 295.5 90.0 297.9 2.5 90.0 117.9 2.5 11. BD ( 2) C 1- O 5 90.0 56.9 2.6 54.2 87.4 1.3 237.6 88.7 12. BD ( 1) C 1- H 6 90.0 180.4 90.0 178.0 2.4 -- -- -- 14. BD ( 2) C 2- O 3 90.0 236.9 2.6 234.2 87.4 1.3 57.6 88.7 15. BD ( 1) C 2- H 4 90.0 0.4 90.0 358.0 2.4 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 5. LP ( 1) O 3 16. BD*( 1) C 1- C 2 0.52 0.93 0.020 5. LP ( 1) O 3 45. RY ( 1) C 2 10.03 1.52 0.110 5. LP ( 1) O 3 59. RY (15) C 2 0.81 4.84 0.056 6. LP ( 2) O 3 16. BD*( 1) C 1- C 2 22.51 0.64 0.107 6. LP ( 2) O 3 22. BD*( 1) C 2- H 4 23.02 0.63 0.108 6. LP ( 2) O 3 46. RY ( 2) C 2 1.97 2.12 0.058 6. LP ( 2) O 3 47. RY ( 3) C 2 0.70 1.99 0.033 6. LP ( 2) O 3 89. RY ( 1) H 4 0.52 0.74 0.018 7. LP ( 1) O 5 16. BD*( 1) C 1- C 2 0.52 0.93 0.020 7. LP ( 1) O 5 23. RY ( 1) C 1 10.03 1.52 0.110 7. LP ( 1) O 5 37. RY (15) C 1 0.81 4.84 0.056 8. LP ( 2) O 5 16. BD*( 1) C 1- C 2 22.51 0.64 0.107 8. LP ( 2) O 5 19. BD*( 1) C 1- H 6 23.02 0.63 0.108 8. LP ( 2) O 5 24. RY ( 2) C 1 1.97 2.12 0.058 8. LP ( 2) O 5 25. RY ( 3) C 1 0.70 1.99 0.033 8. LP ( 2) O 5 116. RY ( 1) H 6 0.52 0.74 0.018 9. BD ( 1) C 1- C 2 67. RY ( 1) O 3 1.50 1.30 0.039 9. BD ( 1) C 1- C 2 94. RY ( 1) O 5 1.50 1.30 0.039 11. BD ( 2) C 1- O 5 21. BD*( 2) C 2- O 3 7.10 0.40 0.047 12. BD ( 1) C 1- H 6 22. BD*( 1) C 2- H 4 1.76 0.87 0.035 12. BD ( 1) C 1- H 6 94. RY ( 1) O 5 0.94 1.22 0.030 14. BD ( 2) C 2- O 3 18. BD*( 2) C 1- O 5 7.10 0.40 0.047 15. BD ( 1) C 2- H 4 19. BD*( 1) C 1- H 6 1.76 0.87 0.035 15. BD ( 1) C 2- H 4 67. RY ( 1) O 3 0.94 1.22 0.030 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C2H2O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.29778 2. CR ( 1) C 2 1.99999 -10.29778 3. CR ( 1) O 3 2.00000 -19.17410 4. CR ( 1) O 5 2.00000 -19.17410 5. LP ( 1) O 3 1.98689 -0.61622 45(v),59(v),16(v) 6. LP ( 2) O 3 1.88121 -0.31948 22(v),16(v),46(v),47(v) 89(r) 7. LP ( 1) O 5 1.98689 -0.61622 23(v),37(v),16(v) 8. LP ( 2) O 5 1.88121 -0.31948 19(v),16(v),24(v),25(v) 116(r) 9. BD ( 1) C 1- C 2 1.98947 -0.63169 67(v),94(v) 10. BD ( 1) C 1- O 5 1.99784 -0.97047 11. BD ( 2) C 1- O 5 1.96985 -0.43353 21(v) 12. BD ( 1) C 1- H 6 1.98952 -0.55479 22(v),94(v) 13. BD ( 1) C 2- O 3 1.99784 -0.97047 14. BD ( 2) C 2- O 3 1.96985 -0.43353 18(v) 15. BD ( 1) C 2- H 4 1.98952 -0.55479 19(v),67(v) ------ non-Lewis ---------------------------------- 16. BD*( 1) C 1- C 2 0.10586 0.31666 17. BD*( 1) C 1- O 5 0.00390 0.58419 18. BD*( 2) C 1- O 5 0.02949 -0.03607 19. BD*( 1) C 1- H 6 0.06680 0.31125 20. BD*( 1) C 2- O 3 0.00390 0.58419 21. BD*( 2) C 2- O 3 0.02949 -0.03607 22. BD*( 1) C 2- H 4 0.06680 0.31125 23. RY ( 1) C 1 0.01136 0.90591 24. RY ( 2) C 1 0.00368 1.80445 25. RY ( 3) C 1 0.00137 1.67236 26. RY ( 4) C 1 0.00060 2.18532 27. RY ( 5) C 1 0.00046 1.53591 28. RY ( 6) C 1 0.00015 1.76916 29. RY ( 7) C 1 0.00010 2.35943 30. RY ( 8) C 1 0.00000 2.64862 31. RY ( 9) C 1 0.00000 2.53739 32. RY (10) C 1 0.00000 5.77191 33. RY (11) C 1 0.00000 0.82864 34. RY (12) C 1 0.00000 1.19086 35. RY (13) C 1 0.00000 1.33050 36. RY (14) C 1 0.00000 4.27488 37. RY (15) C 1 0.00000 4.22848 38. RY (16) C 1 0.00000 2.12908 39. RY (17) C 1 0.00000 2.02547 40. RY (18) C 1 0.00000 1.87804 41. RY (19) C 1 0.00000 2.79169 42. RY (20) C 1 0.00000 7.06686 43. RY (21) C 1 0.00000 6.84479 44. RY (22) C 1 0.00000 2.04561 45. RY ( 1) C 2 0.01136 0.90591 46. RY ( 2) C 2 0.00368 1.80445 47. RY ( 3) C 2 0.00137 1.67236 48. RY ( 4) C 2 0.00060 2.18532 49. RY ( 5) C 2 0.00046 1.53591 50. RY ( 6) C 2 0.00015 1.76916 51. RY ( 7) C 2 0.00010 2.35943 52. RY ( 8) C 2 0.00000 2.64862 53. RY ( 9) C 2 0.00000 2.55584 54. RY (10) C 2 0.00000 5.77190 55. RY (11) C 2 0.00000 0.82864 56. RY (12) C 2 0.00000 1.19086 57. RY (13) C 2 0.00000 1.33050 58. RY (14) C 2 0.00000 1.80819 59. RY (15) C 2 0.00000 4.22848 60. RY (16) C 2 0.00000 2.12908 61. RY (17) C 2 0.00000 2.02547 62. RY (18) C 2 0.00000 5.15511 63. RY (19) C 2 0.00000 2.79169 64. RY (20) C 2 0.00000 4.72030 65. RY (21) C 2 0.00000 8.36251 66. RY (22) C 2 0.00000 2.04561 67. RY ( 1) O 3 0.00472 0.66557 68. RY ( 2) O 3 0.00032 1.04239 69. RY ( 3) O 3 0.00016 0.60123 70. RY ( 4) O 3 0.00010 1.79878 71. RY ( 5) O 3 0.00004 2.02897 72. RY ( 6) O 3 0.00001 1.85825 73. RY ( 7) O 3 0.00000 2.14386 74. RY ( 8) O 3 0.00000 2.86461 75. RY ( 9) O 3 0.00000 8.52660 76. RY (10) O 3 0.00000 38.65015 77. RY (11) O 3 0.00000 1.27694 78. RY (12) O 3 0.00000 4.46798 79. RY (13) O 3 0.00000 2.52407 80. RY (14) O 3 0.00000 6.49146 81. RY (15) O 3 0.00000 1.54899 82. RY (16) O 3 0.00000 6.71909 83. RY (17) O 3 0.00000 1.71863 84. RY (18) O 3 0.00000 6.80298 85. RY (19) O 3 0.00000 6.60318 86. RY (20) O 3 0.00000 6.58793 87. RY (21) O 3 0.00000 4.26410 88. RY (22) O 3 0.00000 6.51434 89. RY ( 1) H 4 0.00339 0.42434 90. RY ( 2) H 4 0.00022 2.60759 91. RY ( 3) H 4 0.00007 2.08904 92. RY ( 4) H 4 0.00005 1.70223 93. RY ( 5) H 4 0.00005 2.08651 94. RY ( 1) O 5 0.00472 0.66557 95. RY ( 2) O 5 0.00032 1.04239 96. RY ( 3) O 5 0.00016 0.60123 97. RY ( 4) O 5 0.00010 1.79878 98. RY ( 5) O 5 0.00004 2.02897 99. RY ( 6) O 5 0.00001 1.85825 100. RY ( 7) O 5 0.00000 2.14386 101. RY ( 8) O 5 0.00000 2.86461 102. RY ( 9) O 5 0.00000 7.08794 103. RY (10) O 5 0.00000 39.91589 104. RY (11) O 5 0.00000 1.27694 105. RY (12) O 5 0.00000 4.46798 106. RY (13) O 5 0.00000 2.52407 107. RY (14) O 5 0.00000 6.51826 108. RY (15) O 5 0.00000 1.54899 109. RY (16) O 5 0.00000 6.71909 110. RY (17) O 5 0.00000 1.71863 111. RY (18) O 5 0.00000 6.80298 112. RY (19) O 5 0.00000 6.60323 113. RY (20) O 5 0.00000 6.73400 114. RY (21) O 5 0.00000 4.26410 115. RY (22) O 5 0.00000 6.51434 116. RY ( 1) H 6 0.00339 0.42434 117. RY ( 2) H 6 0.00022 2.60759 118. RY ( 3) H 6 0.00007 2.08904 119. RY ( 4) H 6 0.00005 1.70223 120. RY ( 5) H 6 0.00005 2.08651 ------------------------------- Total Lewis 29.64005 ( 98.8002%) Valence non-Lewis 0.30625 ( 1.0208%) Rydberg non-Lewis 0.05370 ( 0.1790%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 2 5 2 END BOND S 1 2 D 1 5 S 1 6 D 2 3 S 2 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1484065 words of 99944604 available 7 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 9 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.35995, f(w)=0.87002 converged after 14 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.35995 0.02101 0.87002 0.89900 0.89900 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. C 0 1 0 0 2 1 2. C 1 0 2 1 0 0 3. O 0 2 2 0 0 0 4. H 0 1 0 0 0 0 5. O 2 0 0 0 2 0 6. H 1 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 84.55 2 3.14 C 2- O 3, ( C 2- H 4), ( O 3), H 4 3 3.14 C 1- O 5, ( C 1- H 6), ( O 5), H 6 4 2.74 ( C 1- C 2), C 2- O 3, C 1, ( O 3) 5 2.74 ( C 1- C 2), C 1- O 5, C 2, ( O 5) 6 1.49 C 1- C 2, ( C 1- O 5), ( C 2- O 3), O 3 7 1.49 C 1- C 2, ( C 1- O 5), ( C 2- O 3), O 5 8 0.36 C 1- C 2, ( C 1- H 6), ( C 2- H 4), H 4 9 0.36 C 1- C 2, ( C 1- H 6), ( C 2- H 4), H 6 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0274 0.9823 0.0000 0.0000 2.0289 0.9614 c --- 0.9461 0.0000 0.0000 1.3684 0.8021 i --- 0.0362 0.0000 0.0000 0.6605 0.1593 2. C t 0.9823 0.0274 2.0289 0.9614 0.0000 0.0000 c 0.9461 --- 1.3684 0.8021 0.0000 0.0000 i 0.0362 --- 0.6605 0.1593 0.0000 0.0000 3. O t 0.0000 2.0289 1.9562 0.0000 0.0000 0.0000 c 0.0000 1.3684 --- 0.0000 0.0000 0.0000 i 0.0000 0.6605 --- 0.0000 0.0000 0.0000 4. H t 0.0000 0.9614 0.0000 0.0350 0.0000 0.0000 c 0.0000 0.8021 0.0000 --- 0.0000 0.0000 i 0.0000 0.1593 0.0000 --- 0.0000 0.0000 5. O t 2.0289 0.0000 0.0000 0.0000 1.9562 0.0000 c 1.3684 0.0000 0.0000 0.0000 --- 0.0000 i 0.6605 0.0000 0.0000 0.0000 --- 0.0000 6. H t 0.9614 0.0000 0.0000 0.0000 0.0000 0.0350 c 0.8021 0.0000 0.0000 0.0000 0.0000 --- i 0.1593 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9726 3.1166 0.8560 2. C 3.9726 3.1166 0.8560 3. O 2.0289 1.3684 0.6605 4. H 0.9614 0.8021 0.1593 5. O 2.0289 1.3684 0.6605 6. H 0.9614 0.8021 0.1593 $NRTSTR STR ! Wgt = 84.55% LONE 3 2 5 2 END BOND S 1 2 D 1 5 S 1 6 D 2 3 S 2 4 END END $END Maximum scratch memory used by NBO was 1692932 words Maximum scratch memory used by G09NBO was 81266 words Read Unf file /scratch/webmo-13362/124517/Gau-32497.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Glyoxal NAtoms= 6 NBasis= 120 NBsUse= 120 ICharg= 0 Multip= 1 NE= 30 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 6 LenBuf= 4000 N= 6 0 0 0 0 Recovered energy= -227.899579588 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-311+G(2d,p)\C2H2O2\ZDANOVSKAIA\22-Ma y-2017\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=C onnectivity\\Glyoxal\\0,1\C\C,1,1.52560392\O,2,1.202117509,1,121.46381 81\H,2,1.106863499,1,115.0472672,3,180.,0\O,1,1.202117509,2,121.463818 1,3,180.,0\H,1,1.106863499,2,115.0472672,3,0.,0\\Version=EM64L-G09RevD .01\State=1-AG\HF=-227.8995796\RMSD=8.916e-09\Dipole=0.,0.,0.\Quadrupo le=-0.8737996,2.3428527,-1.4690531,0.,-4.4294302,0.\PG=C02H [SGH(C2H2O 2)]\\@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 36.6 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon May 22 20:30:26 2017.