Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262298/Gau-264978.inp" -scrdir="/scratch/webmo-1704971/262298/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 264979. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------ C2H2O2 glyoxal C2h ------------------ 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 1.52519 B2 1.20212 B3 1.10698 B4 1.20212 B5 1.10698 A1 121.4741 A2 115.03796 A3 121.4741 A4 115.03796 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 1.525192 3 8 0 1.025261 0.000000 2.152835 4 1 0 -1.002951 0.000000 1.993684 5 8 0 -1.025261 0.000000 -0.627644 6 1 0 1.002951 0.000000 -0.468493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525192 0.000000 3 O 2.384504 1.202122 0.000000 4 H 2.231745 1.106976 2.034446 0.000000 5 O 1.202122 2.384504 3.454809 2.621423 0.000000 6 H 1.106976 2.231745 2.621423 3.175839 2.034446 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 -0.327892 0.688505 0.000000 2 6 0 0.327892 -0.688505 0.000000 3 8 0 -0.327892 -1.695999 -0.000000 4 1 0 1.434837 -0.680244 -0.000000 5 8 0 0.327892 1.695999 -0.000000 6 1 0 -1.434837 0.680244 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.9454566 4.7920690 4.4139843 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 101.9975960674 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= 2.04D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=41662850. 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) = -227.899575172 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 -- -19.17487 -19.17487 -10.29799 -10.29775 -1.10807 Alpha occ. eigenvalues -- -1.09480 -0.72214 -0.61421 -0.51669 -0.50775 Alpha occ. eigenvalues -- -0.47499 -0.46521 -0.41418 -0.34530 -0.28389 Alpha virt. eigenvalues -- -0.12872 -0.00878 0.01179 0.01571 0.03507 Alpha virt. eigenvalues -- 0.04945 0.06548 0.08697 0.09133 0.14138 Alpha virt. eigenvalues -- 0.14629 0.15209 0.18092 0.19774 0.21059 Alpha virt. eigenvalues -- 0.22538 0.24558 0.24745 0.27799 0.29344 Alpha virt. eigenvalues -- 0.30084 0.39082 0.39771 0.45913 0.48982 Alpha virt. eigenvalues -- 0.50681 0.51935 0.56946 0.60061 0.60951 Alpha virt. eigenvalues -- 0.61140 0.66316 0.69920 0.74995 0.78699 Alpha virt. eigenvalues -- 0.88481 0.90915 0.98299 0.99371 1.00793 Alpha virt. eigenvalues -- 1.06242 1.06721 1.08113 1.08687 1.09415 Alpha virt. eigenvalues -- 1.17946 1.27295 1.36335 1.42938 1.46951 Alpha virt. eigenvalues -- 1.47422 1.49315 1.55524 1.59596 1.70856 Alpha virt. eigenvalues -- 1.80318 1.83175 1.89050 1.90076 2.02888 Alpha virt. eigenvalues -- 2.16397 2.17831 2.39016 2.43324 2.47747 Alpha virt. eigenvalues -- 2.52417 2.65620 2.66655 2.68646 2.77324 Alpha virt. eigenvalues -- 2.87809 2.96207 3.18451 3.24117 3.24627 Alpha virt. eigenvalues -- 3.29981 3.30049 3.32177 3.37270 3.48799 Alpha virt. eigenvalues -- 3.55604 3.65219 3.91123 3.91279 4.28530 Alpha virt. eigenvalues -- 4.97421 4.97924 5.09790 5.16057 5.90679 Alpha virt. eigenvalues -- 5.96712 6.71530 6.75616 6.77060 6.80939 Alpha virt. eigenvalues -- 6.92685 6.97726 7.11668 7.15120 7.15980 Alpha virt. eigenvalues -- 7.21589 23.90172 24.01843 49.88641 49.92318 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -19.17487 -19.17487 -10.29799 -10.29775 -1.10807 1 1 C 1S 0.00000 0.00000 0.39806 0.39806 -0.05083 2 2S 0.00000 0.00000 0.32743 0.32755 -0.07725 3 2PX 0.00015 -0.00008 0.00033 0.00006 0.03691 4 2PY 0.00006 -0.00028 -0.00025 0.00036 0.04480 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00065 -0.00037 0.01596 0.01417 0.20085 7 3PX -0.00026 -0.00005 0.00123 0.00160 0.04574 8 3PY 0.00049 0.00066 0.00340 0.00229 0.04313 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00557 -0.00922 0.00111 0.00444 0.03049 11 4PX 0.00583 -0.00279 0.00300 0.00222 -0.01907 12 4PY 0.00458 0.00107 0.00433 0.00082 -0.01550 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00100 0.00916 -0.00076 0.00443 0.00928 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 -0.00861 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 -0.05083 29 2S 0.00000 -0.00000 0.32743 -0.32755 -0.07725 30 2PX -0.00015 -0.00008 -0.00033 0.00006 -0.03691 31 2PY -0.00006 -0.00028 0.00025 0.00036 -0.04480 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00065 0.00037 0.01596 -0.01417 0.20085 34 3PX 0.00026 -0.00005 -0.00123 0.00160 -0.04574 35 3PY -0.00049 0.00066 -0.00340 0.00229 -0.04313 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00557 0.00922 0.00111 -0.00444 0.03049 38 4PX -0.00583 -0.00279 -0.00300 0.00222 0.01907 39 4PY -0.00458 0.00107 -0.00433 0.00082 0.01550 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00100 -0.00916 -0.00076 -0.00443 0.00928 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 -0.00861 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 0.02900 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 0.34201 61 3PX 0.00021 0.00006 -0.00074 0.00067 0.04319 62 3PY 0.00015 0.00033 -0.00134 0.00104 0.06987 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.01047 -0.00809 -0.01083 0.00901 0.24578 65 4PX -0.00071 -0.00086 -0.00221 0.00333 0.01871 66 4PY -0.00285 -0.00192 -0.00591 0.00466 0.03416 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00054 0.00199 -0.00014 0.00046 -0.00643 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 -0.00403 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 0.01364 83 2S -0.00075 -0.00060 -0.00357 0.00241 0.01404 84 3S 0.00235 0.00078 0.00357 -0.00188 -0.01111 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 -0.02900 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 0.34201 94 3PX -0.00021 0.00006 0.00074 0.00067 -0.04319 95 3PY -0.00015 0.00033 0.00134 0.00104 -0.06987 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S -0.01047 0.00809 -0.01083 -0.00901 0.24578 98 4PX 0.00071 -0.00086 0.00221 0.00333 -0.01871 99 4PY 0.00285 -0.00192 0.00591 0.00466 -0.03416 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5S -0.00054 -0.00199 -0.00014 -0.00046 -0.00643 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 -0.00403 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 0.01364 116 2S -0.00075 0.00060 -0.00357 -0.00241 0.01404 117 3S 0.00235 -0.00078 0.00357 0.00188 -0.01111 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 -- -1.09480 -0.72214 -0.61421 -0.51669 -0.50775 1 1 C 1S 0.04093 -0.06778 -0.05294 -0.01035 -0.02312 2 2S 0.06190 -0.10655 -0.08342 -0.01623 -0.03672 3 2PX -0.03715 -0.00711 -0.10498 -0.10884 0.08794 4 2PY -0.06394 -0.09908 0.01063 0.10883 0.06218 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15986 0.29512 0.23734 0.04648 0.11353 7 3PX -0.04234 0.00110 -0.14003 -0.15050 0.12373 8 3PY -0.07840 -0.14160 0.01784 0.16351 0.09124 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.01300 0.19661 0.17666 0.05209 0.04831 11 4PX 0.01009 0.00685 -0.06089 -0.07718 0.04803 12 4PY -0.02522 -0.04291 0.00443 0.07859 0.04613 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.07870 0.00139 -0.03193 0.00620 -0.00753 15 5PX -0.01078 -0.01818 -0.01402 -0.00849 -0.00012 16 5PY 0.01309 -0.01405 0.00987 0.01333 -0.00349 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 0.00092 0.00108 0.00127 -0.00003 22 6D-2 -0.01110 -0.00978 0.00136 0.00246 0.00696 23 7D 0 0.00046 -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 -0.00790 -0.00762 0.01132 27 7D-2 -0.01191 -0.01315 0.00526 0.00469 0.00730 28 2 C 1S -0.04093 -0.06778 0.05294 -0.01035 0.02312 29 2S -0.06190 -0.10655 0.08342 -0.01623 0.03672 30 2PX -0.03715 0.00711 -0.10498 0.10884 0.08794 31 2PY -0.06394 0.09908 0.01063 -0.10883 0.06218 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.15986 0.29512 -0.23734 0.04648 -0.11353 34 3PX -0.04234 -0.00110 -0.14003 0.15050 0.12373 35 3PY -0.07840 0.14160 0.01784 -0.16351 0.09124 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.01300 0.19661 -0.17666 0.05209 -0.04831 38 4PX 0.01009 -0.00685 -0.06089 0.07718 0.04803 39 4PY -0.02522 0.04291 0.00443 -0.07859 0.04613 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.07870 0.00139 0.03193 0.00620 0.00753 42 5PX -0.01078 0.01818 -0.01402 0.00849 -0.00012 43 5PY 0.01309 0.01405 0.00987 -0.01333 -0.00349 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 0.00092 -0.00108 0.00127 0.00003 49 6D-2 0.01110 -0.00978 -0.00136 0.00246 -0.00696 50 7D 0 -0.00046 -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 0.00790 -0.00762 -0.01132 54 7D-2 0.01191 -0.01315 -0.00526 0.00469 -0.00730 55 3 O 1S -0.07768 0.04035 -0.02225 0.01502 -0.03762 56 2S -0.12435 0.06541 -0.03615 0.02437 -0.06104 57 2PX 0.03054 -0.00255 -0.06325 0.11848 -0.05844 58 2PY 0.04738 0.02813 -0.00750 -0.00646 -0.16038 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.35923 -0.19731 0.10930 -0.07320 0.18397 61 3PX 0.04569 -0.00476 -0.09015 0.17061 -0.08056 62 3PY 0.06926 0.03903 -0.00898 -0.01351 -0.22535 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.24651 -0.18013 0.12437 -0.11240 0.25518 65 4PX 0.01773 -0.00302 -0.05937 0.11633 -0.04580 66 4PY 0.03192 0.02700 0.00051 -0.02366 -0.14460 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.01988 -0.02036 0.01378 -0.02170 0.05467 69 5PX -0.00159 -0.00274 0.00563 0.00067 -0.00049 70 5PY -0.00060 -0.01592 -0.00062 0.00975 -0.00642 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00253 -0.00038 0.00082 -0.00145 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 -0.00238 0.00415 -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 0.01403 0.00796 81 7D-2 0.00816 -0.00059 -0.00580 0.00759 -0.00539 82 4 H 1S 0.00821 0.05862 -0.11414 0.08600 0.03542 83 2S 0.00942 0.07882 -0.16080 0.12612 0.05638 84 3S -0.00514 -0.00377 -0.01371 0.02366 0.00974 85 4PX -0.00192 -0.01313 0.02049 -0.01267 -0.00484 86 4PY -0.00238 0.00406 -0.00023 -0.00637 0.00263 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 O 1S 0.07768 0.04035 0.02225 0.01502 0.03762 89 2S 0.12435 0.06541 0.03615 0.02437 0.06104 90 2PX 0.03054 0.00255 -0.06325 -0.11848 -0.05844 91 2PY 0.04738 -0.02813 -0.00750 0.00646 -0.16038 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.35923 -0.19731 -0.10930 -0.07320 -0.18397 94 3PX 0.04569 0.00476 -0.09015 -0.17061 -0.08056 95 3PY 0.06926 -0.03903 -0.00898 0.01351 -0.22535 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S -0.24651 -0.18013 -0.12437 -0.11240 -0.25518 98 4PX 0.01773 0.00302 -0.05937 -0.11633 -0.04580 99 4PY 0.03192 -0.02700 0.00051 0.02366 -0.14460 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5S 0.01988 -0.02036 -0.01378 -0.02170 -0.05467 102 5PX -0.00159 0.00274 0.00563 -0.00067 -0.00049 103 5PY -0.00060 0.01592 -0.00062 -0.00975 -0.00642 104 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D 0 0.00253 -0.00038 -0.00082 -0.00145 -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 0.00238 0.00415 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 0.01403 -0.00796 114 7D-2 -0.00816 -0.00059 0.00580 0.00759 0.00539 115 6 H 1S -0.00821 0.05862 0.11414 0.08600 -0.03542 116 2S -0.00942 0.07882 0.16080 0.12612 -0.05638 117 3S 0.00514 -0.00377 0.01371 0.02366 -0.00974 118 4PX -0.00192 0.01313 0.02049 0.01267 -0.00484 119 4PY -0.00238 -0.00406 -0.00023 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 -- -0.47499 -0.46521 -0.41418 -0.34530 -0.28389 1 1 C 1S -0.00707 0.00000 0.00000 -0.02020 -0.01395 2 2S -0.01128 0.00000 0.00000 -0.03257 -0.02283 3 2PX 0.09923 0.00000 0.00000 -0.01601 0.05754 4 2PY 0.07863 0.00000 0.00000 -0.05192 -0.07379 5 2PZ 0.00000 0.12991 -0.10249 0.00000 0.00000 6 3S 0.04454 0.00000 0.00000 0.09267 0.06820 7 3PX 0.13720 0.00000 0.00000 -0.02344 0.08396 8 3PY 0.10938 0.00000 0.00000 -0.07182 -0.10465 9 3PZ 0.00000 0.19741 -0.15142 0.00000 0.00000 10 4S 0.01042 0.00000 0.00000 0.08515 0.11169 11 4PX 0.06913 0.00000 0.00000 -0.02337 0.07803 12 4PY 0.05069 0.00000 0.00000 -0.00694 -0.05485 13 4PZ 0.00000 0.12499 -0.10262 0.00000 0.00000 14 5S -0.00451 0.00000 0.00000 0.15656 0.00879 15 5PX -0.00035 0.00000 0.00000 0.01965 0.02119 16 5PY -0.01148 0.00000 0.00000 -0.04155 0.01727 17 5PZ 0.00000 0.01141 -0.01510 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 0.00576 -0.01416 0.00000 0.00000 21 6D+2 -0.00743 0.00000 0.00000 0.01917 -0.01924 22 6D-2 0.01182 0.00000 0.00000 0.00468 -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 -0.00026 -0.02519 0.00000 0.00000 26 7D+2 -0.00965 0.00000 0.00000 0.03260 -0.06145 27 7D-2 0.01409 0.00000 0.00000 0.01973 -0.01288 28 2 C 1S -0.00707 0.00000 0.00000 0.02020 -0.01395 29 2S -0.01128 0.00000 0.00000 0.03257 -0.02283 30 2PX -0.09923 0.00000 0.00000 -0.01601 -0.05754 31 2PY -0.07863 0.00000 0.00000 -0.05192 0.07379 32 2PZ 0.00000 0.12991 0.10249 0.00000 0.00000 33 3S 0.04454 0.00000 0.00000 -0.09267 0.06820 34 3PX -0.13720 0.00000 0.00000 -0.02344 -0.08396 35 3PY -0.10938 0.00000 0.00000 -0.07182 0.10465 36 3PZ 0.00000 0.19741 0.15142 0.00000 0.00000 37 4S 0.01042 0.00000 0.00000 -0.08515 0.11169 38 4PX -0.06913 0.00000 0.00000 -0.02337 -0.07803 39 4PY -0.05069 0.00000 0.00000 -0.00694 0.05485 40 4PZ 0.00000 0.12499 0.10262 0.00000 0.00000 41 5S -0.00451 0.00000 0.00000 -0.15656 0.00879 42 5PX 0.00035 0.00000 0.00000 0.01965 -0.02119 43 5PY 0.01148 0.00000 0.00000 -0.04155 -0.01727 44 5PZ 0.00000 0.01141 0.01510 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 -0.00576 -0.01416 0.00000 0.00000 48 6D+2 -0.00743 0.00000 0.00000 -0.01917 -0.01924 49 6D-2 0.01182 0.00000 0.00000 -0.00468 -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 0.00026 -0.02519 0.00000 0.00000 53 7D+2 -0.00965 0.00000 0.00000 -0.03260 -0.06145 54 7D-2 0.01409 0.00000 0.00000 -0.01973 -0.01288 55 3 O 1S 0.02579 0.00000 0.00000 -0.00016 -0.00016 56 2S 0.04167 0.00000 0.00000 -0.00039 -0.00025 57 2PX 0.07331 0.00000 0.00000 0.18672 0.14486 58 2PY 0.15621 0.00000 0.00000 -0.08343 -0.11932 59 2PZ 0.00000 0.14847 0.18223 0.00000 0.00000 60 3S -0.12271 0.00000 0.00000 0.00308 0.00140 61 3PX 0.10209 0.00000 0.00000 0.27147 0.20963 62 3PY 0.22136 0.00000 0.00000 -0.12242 -0.17218 63 3PZ 0.00000 0.21988 0.26961 0.00000 0.00000 64 4S -0.20910 0.00000 0.00000 -0.00634 -0.02386 65 4PX 0.05724 0.00000 0.00000 0.23595 0.18329 66 4PY 0.13928 0.00000 0.00000 -0.11512 -0.16653 67 4PZ 0.00000 0.17807 0.22202 0.00000 0.00000 68 5S -0.05786 0.00000 0.00000 0.01040 -0.00994 69 5PX 0.00879 0.00000 0.00000 0.04878 0.06626 70 5PY 0.00510 0.00000 0.00000 -0.01568 -0.03602 71 5PZ 0.00000 0.00048 0.02268 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 0.01274 0.00000 0.00000 79 7D-1 0.00000 0.02035 0.02143 0.00000 0.00000 80 7D+2 -0.00753 0.00000 0.00000 0.01540 0.00515 81 7D-2 0.00631 0.00000 0.00000 0.00809 0.00181 82 4 H 1S -0.06980 0.00000 0.00000 -0.06402 -0.08002 83 2S -0.09802 0.00000 0.00000 -0.09796 -0.11779 84 3S -0.03431 0.00000 0.00000 -0.05240 -0.12810 85 4PX 0.00875 0.00000 0.00000 0.00743 0.00227 86 4PY -0.00326 0.00000 0.00000 0.00047 0.00015 87 4PZ 0.00000 0.00844 0.00615 0.00000 0.00000 88 5 O 1S 0.02579 0.00000 0.00000 0.00016 -0.00016 89 2S 0.04167 0.00000 0.00000 0.00039 -0.00025 90 2PX -0.07331 0.00000 0.00000 0.18672 -0.14486 91 2PY -0.15621 0.00000 0.00000 -0.08343 0.11932 92 2PZ 0.00000 0.14847 -0.18223 0.00000 0.00000 93 3S -0.12271 0.00000 0.00000 -0.00308 0.00140 94 3PX -0.10209 0.00000 0.00000 0.27147 -0.20963 95 3PY -0.22136 0.00000 0.00000 -0.12242 0.17218 96 3PZ 0.00000 0.21988 -0.26961 0.00000 0.00000 97 4S -0.20910 0.00000 0.00000 0.00634 -0.02386 98 4PX -0.05724 0.00000 0.00000 0.23595 -0.18329 99 4PY -0.13928 0.00000 0.00000 -0.11512 0.16653 100 4PZ 0.00000 0.17807 -0.22202 0.00000 0.00000 101 5S -0.05786 0.00000 0.00000 -0.01040 -0.00994 102 5PX -0.00879 0.00000 0.00000 0.04878 -0.06626 103 5PY -0.00510 0.00000 0.00000 -0.01568 0.03602 104 5PZ 0.00000 0.00048 -0.02268 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 0.01274 0.00000 0.00000 112 7D-1 0.00000 -0.02035 0.02143 0.00000 0.00000 113 7D+2 -0.00753 0.00000 0.00000 -0.01540 0.00515 114 7D-2 0.00631 0.00000 0.00000 -0.00809 0.00181 115 6 H 1S -0.06980 0.00000 0.00000 0.06402 -0.08002 116 2S -0.09802 0.00000 0.00000 0.09796 -0.11779 117 3S -0.03431 0.00000 0.00000 0.05240 -0.12810 118 4PX -0.00875 0.00000 0.00000 0.00743 -0.00227 119 4PY 0.00326 0.00000 0.00000 0.00047 -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 -- -0.12872 -0.00878 0.01179 0.01571 0.03507 1 1 C 1S 0.00000 0.00000 0.01429 -0.02452 -0.00656 2 2S 0.00000 0.00000 0.02418 -0.04051 -0.01073 3 2PX 0.00000 0.00000 0.04851 -0.05801 -0.00412 4 2PY 0.00000 0.00000 0.00472 -0.01637 0.01157 5 2PZ 0.13845 0.18052 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.10264 0.12548 0.00725 7 3PX 0.00000 0.00000 0.08310 -0.09699 0.00417 8 3PY 0.00000 0.00000 0.00861 -0.02216 0.03295 9 3PZ 0.21723 0.26744 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.22897 0.51059 0.57947 11 4PX 0.00000 0.00000 0.25308 -0.07171 0.12313 12 4PY 0.00000 0.00000 0.22915 -0.11029 0.30609 13 4PZ 0.28196 0.52852 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 1.41874 4.87629 -1.18287 15 5PX 0.00000 0.00000 -0.25609 1.36076 0.12816 16 5PY 0.00000 0.00000 0.34539 -1.62437 1.37988 17 5PZ 0.07681 0.66591 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 -0.01616 0.00082 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 0.01028 -0.00749 -0.01572 24 7D+1 -0.01027 -0.04829 0.00000 0.00000 0.00000 25 7D-1 -0.04400 -0.00850 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.00846 -0.01810 0.00148 27 7D-2 0.00000 0.00000 0.02197 0.00679 0.00408 28 2 C 1S 0.00000 0.00000 0.01429 0.02452 0.00656 29 2S 0.00000 0.00000 0.02418 0.04051 0.01073 30 2PX 0.00000 0.00000 -0.04851 -0.05801 -0.00412 31 2PY 0.00000 0.00000 -0.00472 -0.01637 0.01157 32 2PZ 0.13845 -0.18052 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 -0.10264 -0.12548 -0.00725 34 3PX 0.00000 0.00000 -0.08310 -0.09699 0.00417 35 3PY 0.00000 0.00000 -0.00861 -0.02216 0.03295 36 3PZ 0.21723 -0.26744 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 0.22897 -0.51059 -0.57947 38 4PX 0.00000 0.00000 -0.25308 -0.07171 0.12313 39 4PY 0.00000 0.00000 -0.22915 -0.11029 0.30609 40 4PZ 0.28196 -0.52852 0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 1.41874 -4.87629 1.18287 42 5PX 0.00000 0.00000 0.25609 1.36076 0.12816 43 5PY 0.00000 0.00000 -0.34539 -1.62437 1.37988 44 5PZ 0.07681 -0.66591 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 0.01616 0.00082 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 0.01028 0.00749 0.01572 51 7D+1 0.01027 -0.04829 0.00000 0.00000 0.00000 52 7D-1 0.04400 -0.00850 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 -0.00846 0.01810 -0.00148 54 7D-2 0.00000 0.00000 0.02197 -0.00679 -0.00408 55 3 O 1S 0.00000 0.00000 0.01130 -0.00013 -0.02178 56 2S 0.00000 0.00000 0.01891 -0.00032 -0.03642 57 2PX 0.00000 0.00000 0.01954 -0.00545 0.00149 58 2PY 0.00000 0.00000 0.00693 0.00805 0.00126 59 2PZ -0.16433 0.11033 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 -0.06614 0.00235 0.12476 61 3PX 0.00000 0.00000 0.02364 -0.01660 0.00314 62 3PY 0.00000 0.00000 0.01019 0.01485 0.00363 63 3PZ -0.24077 0.16411 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 -0.18375 0.00453 0.30607 65 4PX 0.00000 0.00000 0.01274 0.04674 0.07025 66 4PY 0.00000 0.00000 -0.06471 0.00877 0.10835 67 4PZ -0.25439 0.18091 0.00000 0.00000 0.00000 68 5S 0.00000 0.00000 -1.03820 0.21296 1.33331 69 5PX 0.00000 0.00000 -0.20499 -0.23514 0.11818 70 5PY 0.00000 0.00000 -0.18257 0.15777 0.18140 71 5PZ -0.13664 0.34850 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 0.00170 -0.00301 -0.00674 81 7D-2 0.00000 0.00000 -0.00670 -0.00243 0.00938 82 4 H 1S 0.00000 0.00000 -0.03087 0.01232 0.00177 83 2S 0.00000 0.00000 0.01495 0.10815 0.04695 84 3S 0.00000 0.00000 -0.21782 0.06518 -0.08487 85 4PX 0.00000 0.00000 0.01330 0.01563 -0.00013 86 4PY 0.00000 0.00000 -0.00220 -0.00527 0.01251 87 4PZ 0.01333 -0.02319 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 0.01130 0.00013 0.02178 89 2S 0.00000 0.00000 0.01891 0.00032 0.03642 90 2PX 0.00000 0.00000 -0.01954 -0.00545 0.00149 91 2PY 0.00000 0.00000 -0.00693 0.00805 0.00126 92 2PZ -0.16433 -0.11033 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 -0.06614 -0.00235 -0.12476 94 3PX 0.00000 0.00000 -0.02364 -0.01660 0.00314 95 3PY 0.00000 0.00000 -0.01019 0.01485 0.00363 96 3PZ -0.24077 -0.16411 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 -0.18375 -0.00453 -0.30607 98 4PX 0.00000 0.00000 -0.01274 0.04674 0.07025 99 4PY 0.00000 0.00000 0.06471 0.00877 0.10835 100 4PZ -0.25439 -0.18091 0.00000 0.00000 0.00000 101 5S 0.00000 0.00000 -1.03820 -0.21296 -1.33331 102 5PX 0.00000 0.00000 0.20499 -0.23514 0.11818 103 5PY 0.00000 0.00000 0.18257 0.15777 0.18140 104 5PZ -0.13664 -0.34850 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 0.00170 0.00301 0.00674 114 7D-2 0.00000 0.00000 -0.00670 0.00243 -0.00938 115 6 H 1S 0.00000 0.00000 -0.03087 -0.01232 -0.00177 116 2S 0.00000 0.00000 0.01495 -0.10815 -0.04695 117 3S 0.00000 0.00000 -0.21782 -0.06518 0.08487 118 4PX 0.00000 0.00000 -0.01330 0.01563 -0.00013 119 4PY 0.00000 0.00000 0.00220 -0.00527 0.01251 120 4PZ 0.01333 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 0.06548 0.08697 0.09133 0.14138 1 1 C 1S 0.00000 -0.00756 -0.01012 0.00000 0.01634 2 2S 0.00000 -0.01306 -0.01721 0.00000 0.02687 3 2PX 0.00000 -0.05348 -0.00407 0.00000 0.04959 4 2PY 0.00000 0.03460 -0.00437 0.00000 0.01850 5 2PZ -0.07254 0.00000 0.00000 -0.09545 0.00000 6 3S 0.00000 0.03963 0.06199 0.00000 -0.06711 7 3PX 0.00000 -0.07907 -0.00673 0.00000 0.07316 8 3PY 0.00000 0.07468 0.01272 0.00000 0.03174 9 3PZ -0.09962 0.00000 0.00000 -0.13706 0.00000 10 4S 0.00000 0.42198 0.22892 0.00000 -0.41831 11 4PX 0.00000 0.08159 0.04382 0.00000 0.36520 12 4PY 0.00000 0.30144 -0.00439 0.00000 0.40380 13 4PZ -0.21845 0.00000 0.00000 -0.33825 0.00000 14 5S 0.00000 0.77941 0.13701 0.00000 32.05103 15 5PX 0.00000 2.37473 0.68739 0.00000 4.59965 16 5PY 0.00000 0.60466 2.38767 0.00000 -8.49004 17 5PZ 0.69580 0.00000 0.00000 2.10047 0.00000 18 6D 0 0.00000 0.00740 -0.00440 0.00000 -0.00024 19 6D+1 -0.00243 0.00000 0.00000 0.00020 0.00000 20 6D-1 0.00156 0.00000 0.00000 -0.00344 0.00000 21 6D+2 0.00000 0.00097 0.00095 0.00000 0.00357 22 6D-2 0.00000 -0.00034 -0.00005 0.00000 -0.00579 23 7D 0 0.00000 0.01170 -0.01976 0.00000 0.03439 24 7D+1 -0.01976 0.00000 0.00000 -0.01316 0.00000 25 7D-1 -0.00165 0.00000 0.00000 0.00720 0.00000 26 7D+2 0.00000 -0.00414 0.04556 0.00000 -0.02041 27 7D-2 0.00000 0.02572 -0.02359 0.00000 0.01364 28 2 C 1S 0.00000 -0.00756 -0.01012 0.00000 -0.01634 29 2S 0.00000 -0.01306 -0.01721 0.00000 -0.02687 30 2PX 0.00000 0.05348 0.00407 0.00000 0.04959 31 2PY 0.00000 -0.03460 0.00437 0.00000 0.01850 32 2PZ -0.07254 0.00000 0.00000 0.09545 0.00000 33 3S 0.00000 0.03963 0.06199 0.00000 0.06711 34 3PX 0.00000 0.07907 0.00673 0.00000 0.07316 35 3PY 0.00000 -0.07468 -0.01272 0.00000 0.03174 36 3PZ -0.09962 0.00000 0.00000 0.13706 0.00000 37 4S 0.00000 0.42198 0.22892 0.00000 0.41831 38 4PX 0.00000 -0.08159 -0.04382 0.00000 0.36520 39 4PY 0.00000 -0.30144 0.00439 0.00000 0.40380 40 4PZ -0.21845 0.00000 0.00000 0.33825 0.00000 41 5S 0.00000 0.77941 0.13701 0.00000 -32.05103 42 5PX 0.00000 -2.37473 -0.68739 0.00000 4.59965 43 5PY 0.00000 -0.60466 -2.38767 0.00000 -8.49004 44 5PZ 0.69580 0.00000 0.00000 -2.10047 0.00000 45 6D 0 0.00000 0.00740 -0.00440 0.00000 0.00024 46 6D+1 0.00243 0.00000 0.00000 0.00020 0.00000 47 6D-1 -0.00156 0.00000 0.00000 -0.00344 0.00000 48 6D+2 0.00000 0.00097 0.00095 0.00000 -0.00357 49 6D-2 0.00000 -0.00034 -0.00005 0.00000 0.00579 50 7D 0 0.00000 0.01170 -0.01976 0.00000 -0.03439 51 7D+1 0.01976 0.00000 0.00000 -0.01316 0.00000 52 7D-1 0.00165 0.00000 0.00000 0.00720 0.00000 53 7D+2 0.00000 -0.00414 0.04556 0.00000 0.02041 54 7D-2 0.00000 0.02572 -0.02359 0.00000 -0.01364 55 3 O 1S 0.00000 0.01099 0.00509 0.00000 -0.00589 56 2S 0.00000 0.01839 0.00845 0.00000 -0.01010 57 2PX 0.00000 -0.01608 -0.03702 0.00000 -0.02114 58 2PY 0.00000 0.00661 0.03016 0.00000 0.00892 59 2PZ -0.01027 0.00000 0.00000 -0.01121 0.00000 60 3S 0.00000 -0.06173 -0.02647 0.00000 0.04135 61 3PX 0.00000 -0.01656 -0.05599 0.00000 -0.03455 62 3PY 0.00000 0.01113 0.05575 0.00000 0.01603 63 3PZ -0.02381 0.00000 0.00000 -0.00543 0.00000 64 4S 0.00000 -0.20391 -0.02945 0.00000 0.04958 65 4PX 0.00000 -0.12228 -0.04697 0.00000 0.01037 66 4PY 0.00000 -0.09129 -0.03393 0.00000 0.02869 67 4PZ 0.03491 0.00000 0.00000 -0.08229 0.00000 68 5S 0.00000 -1.37329 -0.40037 0.00000 1.99668 69 5PX 0.00000 0.11557 -0.15031 0.00000 0.03603 70 5PY 0.00000 -0.08834 0.44326 0.00000 0.62541 71 5PZ -0.12773 0.00000 0.00000 0.17340 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 -0.00437 78 7D+1 -0.00360 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 0.00057 81 7D-2 0.00000 -0.00271 -0.00213 0.00000 -0.00052 82 4 H 1S 0.00000 -0.01246 0.01106 0.00000 -0.01400 83 2S 0.00000 -0.07436 -0.05139 0.00000 -0.19028 84 3S 0.00000 0.03599 0.40517 0.00000 -0.13719 85 4PX 0.00000 -0.01468 0.00007 0.00000 -0.00080 86 4PY 0.00000 0.00139 -0.00726 0.00000 -0.00353 87 4PZ 0.00299 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 0.01010 90 2PX 0.00000 0.01608 0.03702 0.00000 -0.02114 91 2PY 0.00000 -0.00661 -0.03016 0.00000 0.00892 92 2PZ -0.01027 0.00000 0.00000 0.01121 0.00000 93 3S 0.00000 -0.06173 -0.02647 0.00000 -0.04135 94 3PX 0.00000 0.01656 0.05599 0.00000 -0.03455 95 3PY 0.00000 -0.01113 -0.05575 0.00000 0.01603 96 3PZ -0.02381 0.00000 0.00000 0.00543 0.00000 97 4S 0.00000 -0.20391 -0.02945 0.00000 -0.04958 98 4PX 0.00000 0.12228 0.04697 0.00000 0.01037 99 4PY 0.00000 0.09129 0.03393 0.00000 0.02869 100 4PZ 0.03491 0.00000 0.00000 0.08229 0.00000 101 5S 0.00000 -1.37329 -0.40037 0.00000 -1.99668 102 5PX 0.00000 -0.11557 0.15031 0.00000 0.03603 103 5PY 0.00000 0.08834 -0.44326 0.00000 0.62541 104 5PZ -0.12773 0.00000 0.00000 -0.17340 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 0.00437 111 7D+1 0.00360 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 -0.00057 114 7D-2 0.00000 -0.00271 -0.00213 0.00000 0.00052 115 6 H 1S 0.00000 -0.01246 0.01106 0.00000 0.01400 116 2S 0.00000 -0.07436 -0.05139 0.00000 0.19028 117 3S 0.00000 0.03599 0.40517 0.00000 0.13719 118 4PX 0.00000 0.01468 -0.00007 0.00000 -0.00080 119 4PY 0.00000 -0.00139 0.00726 0.00000 -0.00353 120 4PZ 0.00299 0.00000 0.00000 0.00046 0.00000 26 27 28 29 30 (AG)--V (BU)--V (BU)--V (BG)--V (AG)--V Eigenvalues -- 0.14629 0.15209 0.18092 0.19774 0.21059 1 1 C 1S 0.00434 -0.03926 -0.00506 0.00000 0.03308 2 2S 0.00786 -0.06350 -0.00594 0.00000 0.05321 3 2PX 0.06190 -0.02466 0.04510 0.00000 0.09433 4 2PY -0.00665 -0.07274 -0.02813 0.00000 -0.03064 5 2PZ 0.00000 0.00000 0.00000 -0.04425 0.00000 6 3S -0.03958 0.15154 -0.08086 0.00000 -0.11253 7 3PX 0.03931 -0.00136 0.07444 0.00000 0.11377 8 3PY -0.07452 -0.12925 -0.07329 0.00000 -0.02829 9 3PZ 0.00000 0.00000 0.00000 -0.13088 0.00000 10 4S 0.26215 1.47461 2.18861 0.00000 -2.09930 11 4PX 0.61812 -0.19469 0.85547 0.00000 0.55759 12 4PY 0.21958 -0.53510 -0.29793 0.00000 -0.37731 13 4PZ 0.00000 0.00000 0.00000 0.15618 0.00000 14 5S -0.28232 14.62089 -0.07678 0.00000 -0.86920 15 5PX 0.98787 1.03872 0.36663 0.00000 2.38832 16 5PY 0.25921 -3.50663 0.29960 0.00000 0.45924 17 5PZ 0.00000 0.00000 0.00000 1.29263 0.00000 18 6D 0 -0.01010 0.01266 -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 -0.00414 -0.00627 0.00089 0.00000 0.00485 22 6D-2 0.00114 0.01121 0.01732 0.00000 0.00578 23 7D 0 -0.04314 0.04034 -0.08985 0.00000 0.00770 24 7D+1 0.00000 0.00000 0.00000 -0.00489 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.04213 0.00000 26 7D+2 0.07578 -0.04712 -0.08961 0.00000 -0.01739 27 7D-2 0.00920 -0.00883 0.04733 0.00000 -0.03362 28 2 C 1S 0.00434 0.03926 0.00506 0.00000 0.03308 29 2S 0.00786 0.06350 0.00594 0.00000 0.05321 30 2PX -0.06190 -0.02466 0.04510 0.00000 -0.09433 31 2PY 0.00665 -0.07274 -0.02813 0.00000 0.03064 32 2PZ 0.00000 0.00000 0.00000 0.04425 0.00000 33 3S -0.03958 -0.15154 0.08086 0.00000 -0.11253 34 3PX -0.03931 -0.00136 0.07444 0.00000 -0.11377 35 3PY 0.07452 -0.12925 -0.07329 0.00000 0.02829 36 3PZ 0.00000 0.00000 0.00000 0.13088 0.00000 37 4S 0.26215 -1.47461 -2.18861 0.00000 -2.09930 38 4PX -0.61812 -0.19469 0.85547 0.00000 -0.55759 39 4PY -0.21958 -0.53510 -0.29793 0.00000 0.37731 40 4PZ 0.00000 0.00000 0.00000 -0.15618 0.00000 41 5S -0.28232 -14.62089 0.07678 0.00000 -0.86920 42 5PX -0.98787 1.03872 0.36663 0.00000 -2.38832 43 5PY -0.25921 -3.50663 0.29960 0.00000 -0.45924 44 5PZ 0.00000 0.00000 0.00000 -1.29263 0.00000 45 6D 0 -0.01010 -0.01266 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 -0.00414 0.00627 -0.00089 0.00000 0.00485 49 6D-2 0.00114 -0.01121 -0.01732 0.00000 0.00578 50 7D 0 -0.04314 -0.04034 0.08985 0.00000 0.00770 51 7D+1 0.00000 0.00000 0.00000 -0.00489 0.00000 52 7D-1 0.00000 0.00000 0.00000 -0.04213 0.00000 53 7D+2 0.07578 0.04712 0.08961 0.00000 -0.01739 54 7D-2 0.00920 0.00883 -0.04733 0.00000 -0.03362 55 3 O 1S 0.00304 -0.00443 0.01037 0.00000 -0.00257 56 2S 0.00475 -0.00780 0.01735 0.00000 -0.00423 57 2PX 0.07579 0.00908 -0.02408 0.00000 0.01395 58 2PY 0.00830 0.00366 -0.04895 0.00000 0.00687 59 2PZ 0.00000 0.00000 0.00000 -0.10837 0.00000 60 3S -0.01435 0.03432 -0.06062 0.00000 0.00979 61 3PX 0.09858 0.01461 -0.03377 0.00000 0.03516 62 3PY 0.01404 0.00665 -0.06775 0.00000 0.01689 63 3PZ 0.00000 0.00000 0.00000 -0.12444 0.00000 64 4S -0.08563 -0.05379 0.04506 0.00000 0.16726 65 4PX 0.27026 0.02313 0.04724 0.00000 0.00904 66 4PY -0.01241 -0.02049 0.05913 0.00000 0.06781 67 4PZ 0.00000 0.00000 0.00000 -0.40842 0.00000 68 5S -1.08272 0.48056 2.27072 0.00000 0.55531 69 5PX -0.78895 0.03084 0.32427 0.00000 1.15336 70 5PY -0.71976 0.17130 1.51614 0.00000 0.44722 71 5PZ 0.00000 0.00000 0.00000 1.32820 0.00000 72 6D 0 -0.00161 -0.00117 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 0.00046 0.00453 0.00000 -0.00201 76 6D-2 0.00046 -0.00034 -0.00328 0.00000 -0.00383 77 7D 0 -0.01505 -0.00847 -0.00395 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 -0.00637 0.00000 80 7D+2 0.00714 0.01027 0.01177 0.00000 -0.01334 81 7D-2 0.02006 -0.00096 -0.00215 0.00000 -0.01321 82 4 H 1S 0.03350 0.09192 -0.00786 0.00000 0.04041 83 2S -0.02650 0.09961 -0.00794 0.00000 0.12039 84 3S 1.75921 2.31582 -0.81242 0.00000 2.03578 85 4PX 0.02514 0.01821 -0.00909 0.00000 0.01353 86 4PY 0.01603 -0.01886 -0.02513 0.00000 0.00565 87 4PZ 0.00000 0.00000 0.00000 0.00034 0.00000 88 5 O 1S 0.00304 0.00443 -0.01037 0.00000 -0.00257 89 2S 0.00475 0.00780 -0.01735 0.00000 -0.00423 90 2PX -0.07579 0.00908 -0.02408 0.00000 -0.01395 91 2PY -0.00830 0.00366 -0.04895 0.00000 -0.00687 92 2PZ 0.00000 0.00000 0.00000 0.10837 0.00000 93 3S -0.01435 -0.03432 0.06062 0.00000 0.00979 94 3PX -0.09858 0.01461 -0.03377 0.00000 -0.03516 95 3PY -0.01404 0.00665 -0.06775 0.00000 -0.01689 96 3PZ 0.00000 0.00000 0.00000 0.12444 0.00000 97 4S -0.08563 0.05379 -0.04506 0.00000 0.16726 98 4PX -0.27026 0.02313 0.04724 0.00000 -0.00904 99 4PY 0.01241 -0.02049 0.05913 0.00000 -0.06781 100 4PZ 0.00000 0.00000 0.00000 0.40842 0.00000 101 5S -1.08272 -0.48056 -2.27072 0.00000 0.55531 102 5PX 0.78895 0.03084 0.32427 0.00000 -1.15336 103 5PY 0.71976 0.17130 1.51614 0.00000 -0.44722 104 5PZ 0.00000 0.00000 0.00000 -1.32820 0.00000 105 6D 0 -0.00161 0.00117 -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 -0.00046 -0.00453 0.00000 -0.00201 109 6D-2 0.00046 0.00034 0.00328 0.00000 -0.00383 110 7D 0 -0.01505 0.00847 0.00395 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 -0.00637 0.00000 113 7D+2 0.00714 -0.01027 -0.01177 0.00000 -0.01334 114 7D-2 0.02006 0.00096 0.00215 0.00000 -0.01321 115 6 H 1S 0.03350 -0.09192 0.00786 0.00000 0.04041 116 2S -0.02650 -0.09961 0.00794 0.00000 0.12039 117 3S 1.75921 -2.31582 0.81242 0.00000 2.03578 118 4PX -0.02514 0.01821 -0.00909 0.00000 -0.01353 119 4PY -0.01603 -0.01886 -0.02513 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 0.24558 0.24745 0.27799 0.29344 1 1 C 1S -0.00634 0.00000 0.02624 -0.00164 0.01545 2 2S -0.01147 0.00000 0.04400 -0.00154 0.02445 3 2PX 0.07273 0.00000 -0.03475 -0.00726 -0.02588 4 2PY -0.06431 0.00000 -0.02001 0.04292 -0.00638 5 2PZ 0.00000 -0.01393 0.00000 0.00000 0.00000 6 3S 0.01837 0.00000 -0.15807 -0.00682 -0.03109 7 3PX 0.13845 0.00000 -0.04154 -0.03997 -0.02587 8 3PY -0.11999 0.00000 -0.02982 0.03146 -0.03621 9 3PZ 0.00000 0.01305 0.00000 0.00000 0.00000 10 4S 0.66490 0.00000 0.47714 -1.51226 -1.66222 11 4PX 0.93459 0.00000 0.14727 -1.01664 -0.64918 12 4PY -1.59965 0.00000 -0.66136 -0.88845 -0.57515 13 4PZ 0.00000 -0.15370 0.00000 0.00000 0.00000 14 5S 2.40837 0.00000 7.08731 -2.26683 -0.31796 15 5PX 1.26522 0.00000 1.40716 -2.12882 0.09087 16 5PY -1.13827 0.00000 -0.45321 -1.65909 2.91940 17 5PZ 0.00000 -0.83027 0.00000 0.00000 0.00000 18 6D 0 0.00899 0.00000 -0.00693 0.00877 0.00035 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 0.01373 0.00000 -0.01212 0.00183 -0.00495 22 6D-2 0.00550 0.00000 0.01985 -0.00374 0.00631 23 7D 0 -0.01282 0.00000 -0.07975 0.11429 0.02812 24 7D+1 0.00000 0.00919 0.00000 0.00000 0.00000 25 7D-1 0.00000 -0.00009 0.00000 0.00000 0.00000 26 7D+2 -0.09790 0.00000 -0.07706 0.02063 0.09540 27 7D-2 -0.14221 0.00000 0.02275 -0.11687 -0.03606 28 2 C 1S 0.00634 0.00000 -0.02624 -0.00164 0.01545 29 2S 0.01147 0.00000 -0.04400 -0.00154 0.02445 30 2PX 0.07273 0.00000 -0.03475 0.00726 0.02588 31 2PY -0.06431 0.00000 -0.02001 -0.04292 0.00638 32 2PZ 0.00000 -0.01393 0.00000 0.00000 0.00000 33 3S -0.01837 0.00000 0.15807 -0.00682 -0.03109 34 3PX 0.13845 0.00000 -0.04154 0.03997 0.02587 35 3PY -0.11999 0.00000 -0.02982 -0.03146 0.03621 36 3PZ 0.00000 0.01305 0.00000 0.00000 0.00000 37 4S -0.66490 0.00000 -0.47714 -1.51226 -1.66222 38 4PX 0.93459 0.00000 0.14727 1.01664 0.64918 39 4PY -1.59965 0.00000 -0.66136 0.88845 0.57515 40 4PZ 0.00000 -0.15370 0.00000 0.00000 0.00000 41 5S -2.40837 0.00000 -7.08731 -2.26683 -0.31796 42 5PX 1.26522 0.00000 1.40716 2.12882 -0.09087 43 5PY -1.13827 0.00000 -0.45321 1.65909 -2.91940 44 5PZ 0.00000 -0.83027 0.00000 0.00000 0.00000 45 6D 0 -0.00899 0.00000 0.00693 0.00877 0.00035 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 -0.01373 0.00000 0.01212 0.00183 -0.00495 49 6D-2 -0.00550 0.00000 -0.01985 -0.00374 0.00631 50 7D 0 0.01282 0.00000 0.07975 0.11429 0.02812 51 7D+1 0.00000 -0.00919 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00009 0.00000 0.00000 0.00000 53 7D+2 0.09790 0.00000 0.07706 0.02063 0.09540 54 7D-2 0.14221 0.00000 -0.02275 -0.11687 -0.03606 55 3 O 1S -0.00604 0.00000 0.03360 0.03157 -0.00387 56 2S -0.00988 0.00000 0.05485 0.05209 -0.00622 57 2PX 0.03787 0.00000 -0.00806 -0.00929 0.07141 58 2PY 0.00865 0.00000 -0.04067 0.01869 -0.03552 59 2PZ 0.00000 -0.08300 0.00000 0.00000 0.00000 60 3S 0.02853 0.00000 -0.15797 -0.17095 0.01138 61 3PX 0.03891 0.00000 -0.02399 -0.02849 0.08322 62 3PY 0.01535 0.00000 -0.09627 -0.00336 -0.02076 63 3PZ 0.00000 -0.08087 0.00000 0.00000 0.00000 64 4S 0.01801 0.00000 -0.76971 -0.19808 0.39546 65 4PX 0.14432 0.00000 0.06006 0.21227 0.44120 66 4PY -0.06453 0.00000 0.11551 0.49786 -0.08497 67 4PZ 0.00000 -0.38984 0.00000 0.00000 0.00000 68 5S -1.22231 0.00000 2.66426 5.22738 1.81234 69 5PX -1.79264 0.00000 -0.39842 0.35790 -0.59993 70 5PY 0.00520 0.00000 -0.47399 0.32419 2.57281 71 5PZ 0.00000 1.62892 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 -0.00312 77 7D 0 -0.00974 0.00000 -0.02042 -0.01232 0.00526 78 7D+1 0.00000 -0.00999 0.00000 0.00000 0.00000 79 7D-1 0.00000 -0.02050 0.00000 0.00000 0.00000 80 7D+2 0.03108 0.00000 -0.01114 -0.01043 0.02682 81 7D-2 0.01615 0.00000 0.01141 0.02271 0.00878 82 4 H 1S -0.00791 0.00000 0.00428 -0.04173 -0.00725 83 2S -0.13663 0.00000 0.05890 -0.28608 -0.10935 84 3S -0.68478 0.00000 -0.06372 -0.71903 -0.23759 85 4PX 0.01074 0.00000 -0.00717 -0.00221 0.00656 86 4PY -0.01108 0.00000 -0.01757 -0.00669 0.02327 87 4PZ 0.00000 0.00346 0.00000 0.00000 0.00000 88 5 O 1S 0.00604 0.00000 -0.03360 0.03157 -0.00387 89 2S 0.00988 0.00000 -0.05485 0.05209 -0.00622 90 2PX 0.03787 0.00000 -0.00806 0.00929 -0.07141 91 2PY 0.00865 0.00000 -0.04067 -0.01869 0.03552 92 2PZ 0.00000 -0.08300 0.00000 0.00000 0.00000 93 3S -0.02853 0.00000 0.15797 -0.17095 0.01138 94 3PX 0.03891 0.00000 -0.02399 0.02849 -0.08322 95 3PY 0.01535 0.00000 -0.09627 0.00336 0.02076 96 3PZ 0.00000 -0.08087 0.00000 0.00000 0.00000 97 4S -0.01801 0.00000 0.76971 -0.19808 0.39546 98 4PX 0.14432 0.00000 0.06006 -0.21227 -0.44120 99 4PY -0.06453 0.00000 0.11551 -0.49786 0.08497 100 4PZ 0.00000 -0.38984 0.00000 0.00000 0.00000 101 5S 1.22231 0.00000 -2.66426 5.22738 1.81234 102 5PX -1.79264 0.00000 -0.39842 -0.35790 0.59993 103 5PY 0.00520 0.00000 -0.47399 -0.32419 -2.57281 104 5PZ 0.00000 1.62892 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 -0.00312 110 7D 0 0.00974 0.00000 0.02042 -0.01232 0.00526 111 7D+1 0.00000 0.00999 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.02050 0.00000 0.00000 0.00000 113 7D+2 -0.03108 0.00000 0.01114 -0.01043 0.02682 114 7D-2 -0.01615 0.00000 -0.01141 0.02271 0.00878 115 6 H 1S 0.00791 0.00000 -0.00428 -0.04173 -0.00725 116 2S 0.13663 0.00000 -0.05890 -0.28608 -0.10935 117 3S 0.68478 0.00000 0.06372 -0.71903 -0.23759 118 4PX 0.01074 0.00000 -0.00717 0.00221 -0.00656 119 4PY -0.01108 0.00000 -0.01757 0.00669 -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 -- 0.30084 0.39082 0.39771 0.45913 0.48982 1 1 C 1S 0.04469 -0.02475 0.01810 0.01518 0.00000 2 2S 0.07607 -0.04318 0.03620 0.02751 0.00000 3 2PX -0.12483 0.02318 -0.04185 0.01161 0.00000 4 2PY 0.14957 0.06670 -0.04353 -0.00286 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.16201 6 3S -0.21950 0.08980 -0.12028 -0.06261 0.00000 7 3PX -0.19151 0.12766 -0.15470 0.14815 0.00000 8 3PY 0.19268 0.20264 -0.11359 -0.10919 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.59332 10 4S -1.38901 3.04923 -3.03263 0.15205 0.00000 11 4PX -0.76234 0.75869 -1.80657 0.68999 0.00000 12 4PY 0.94751 2.41078 -2.53389 -1.77999 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 1.10882 14 5S 12.37069 14.30432 -0.40418 7.37900 0.00000 15 5PX 1.47341 2.03479 -1.90468 0.36543 0.00000 16 5PY -3.52627 -2.42420 -1.59438 -1.75731 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 -0.30070 18 6D 0 -0.01705 0.00598 -0.00882 -0.01451 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 -0.00121 21 6D+2 -0.01337 0.01672 0.01185 0.02092 0.00000 22 6D-2 -0.00359 -0.02650 0.01988 0.00551 0.00000 23 7D 0 -0.01750 -0.07348 -0.02780 -0.02363 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.09634 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.15198 26 7D+2 -0.10196 0.01568 0.06245 -0.15425 0.00000 27 7D-2 -0.07608 0.06852 -0.08675 -0.22807 0.00000 28 2 C 1S -0.04469 0.02475 0.01810 -0.01518 0.00000 29 2S -0.07607 0.04318 0.03620 -0.02751 0.00000 30 2PX -0.12483 0.02318 0.04185 0.01161 0.00000 31 2PY 0.14957 0.06670 0.04353 -0.00286 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.16201 33 3S 0.21950 -0.08980 -0.12028 0.06261 0.00000 34 3PX -0.19151 0.12766 0.15470 0.14815 0.00000 35 3PY 0.19268 0.20264 0.11359 -0.10919 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 -0.59332 37 4S 1.38901 -3.04923 -3.03263 -0.15205 0.00000 38 4PX -0.76234 0.75869 1.80657 0.68999 0.00000 39 4PY 0.94751 2.41078 2.53389 -1.77999 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 1.10882 41 5S -12.37069 -14.30432 -0.40418 -7.37900 0.00000 42 5PX 1.47341 2.03479 1.90468 0.36543 0.00000 43 5PY -3.52627 -2.42420 1.59438 -1.75731 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 -0.30070 45 6D 0 0.01705 -0.00598 -0.00882 0.01451 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 0.00121 48 6D+2 0.01337 -0.01672 0.01185 -0.02092 0.00000 49 6D-2 0.00359 0.02650 0.01988 -0.00551 0.00000 50 7D 0 0.01750 0.07348 -0.02780 0.02363 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.09634 52 7D-1 0.00000 0.00000 0.00000 0.00000 -0.15198 53 7D+2 0.10196 -0.01568 0.06245 0.15425 0.00000 54 7D-2 0.07608 -0.06852 -0.08675 0.22807 0.00000 55 3 O 1S 0.00600 -0.00332 -0.01169 0.00412 0.00000 56 2S 0.01035 -0.00563 -0.01656 0.00634 0.00000 57 2PX 0.06498 0.07541 0.06428 -0.06688 0.00000 58 2PY -0.10560 0.10951 0.07174 0.01208 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.01285 60 3S -0.03655 -0.00019 -0.03466 -0.00202 0.00000 61 3PX 0.06885 0.08840 0.09289 -0.08901 0.00000 62 3PY -0.13936 0.16113 0.08261 0.00541 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.03305 64 4S -0.14640 0.67711 1.71192 -0.55071 0.00000 65 4PX 0.31344 0.65931 0.57616 -0.29275 0.00000 66 4PY -0.45123 0.80871 0.93262 -0.19542 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 -0.15069 68 5S 0.18973 6.60927 3.93294 -0.93343 0.00000 69 5PX -0.44596 0.42026 0.83539 -0.43100 0.00000 70 5PY 0.70043 1.51769 -0.00426 -0.25650 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 -0.24674 72 6D 0 0.00015 0.00497 0.00200 -0.00089 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 -0.00632 0.00369 -0.00036 0.00143 0.00000 76 6D-2 -0.00238 -0.00548 -0.00667 0.00237 0.00000 77 7D 0 0.01243 -0.00734 -0.02787 0.00907 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 -0.02194 79 7D-1 0.00000 0.00000 0.00000 0.00000 -0.02614 80 7D+2 0.00149 -0.01231 -0.03481 0.03794 0.00000 81 7D-2 0.00174 0.03671 0.02709 0.01138 0.00000 82 4 H 1S 0.00453 -0.00954 0.05150 -0.11790 0.00000 83 2S -0.21957 -0.13556 0.37710 -1.49372 0.00000 84 3S 1.49581 0.71318 -2.44931 2.04494 0.00000 85 4PX 0.02241 0.00424 -0.00840 0.05817 0.00000 86 4PY 0.00848 0.02148 0.04244 -0.02579 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.01073 88 5 O 1S -0.00600 0.00332 -0.01169 -0.00412 0.00000 89 2S -0.01035 0.00563 -0.01656 -0.00634 0.00000 90 2PX 0.06498 0.07541 -0.06428 -0.06688 0.00000 91 2PY -0.10560 0.10951 -0.07174 0.01208 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.01285 93 3S 0.03655 0.00019 -0.03466 0.00202 0.00000 94 3PX 0.06885 0.08840 -0.09289 -0.08901 0.00000 95 3PY -0.13936 0.16113 -0.08261 0.00541 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.03305 97 4S 0.14640 -0.67711 1.71192 0.55071 0.00000 98 4PX 0.31344 0.65931 -0.57616 -0.29275 0.00000 99 4PY -0.45123 0.80871 -0.93262 -0.19542 0.00000 100 4PZ 0.00000 0.00000 0.00000 0.00000 -0.15069 101 5S -0.18973 -6.60927 3.93294 0.93343 0.00000 102 5PX -0.44596 0.42026 -0.83539 -0.43100 0.00000 103 5PY 0.70043 1.51769 0.00426 -0.25650 0.00000 104 5PZ 0.00000 0.00000 0.00000 0.00000 -0.24674 105 6D 0 -0.00015 -0.00497 0.00200 0.00089 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 0.00632 -0.00369 -0.00036 -0.00143 0.00000 109 6D-2 0.00238 0.00548 -0.00667 -0.00237 0.00000 110 7D 0 -0.01243 0.00734 -0.02787 -0.00907 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 0.02194 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.02614 113 7D+2 -0.00149 0.01231 -0.03481 -0.03794 0.00000 114 7D-2 -0.00174 -0.03671 0.02709 -0.01138 0.00000 115 6 H 1S -0.00453 0.00954 0.05150 0.11790 0.00000 116 2S 0.21957 0.13556 0.37710 1.49372 0.00000 117 3S -1.49581 -0.71318 -2.44931 -2.04494 0.00000 118 4PX 0.02241 0.00424 0.00840 0.05817 0.00000 119 4PY 0.00848 0.02148 -0.04244 -0.02579 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 0.01073 41 42 43 44 45 (BG)--V (AG)--V (BU)--V (AU)--V (BU)--V Eigenvalues -- 0.50681 0.51935 0.56946 0.60061 0.60951 1 1 C 1S 0.00000 0.00156 -0.00347 0.00000 -0.01522 2 2S 0.00000 0.00766 -0.00896 0.00000 -0.03026 3 2PX 0.00000 -0.03831 0.12031 0.00000 -0.13860 4 2PY 0.00000 0.10007 -0.17270 0.00000 -0.14919 5 2PZ -0.15875 0.00000 0.00000 -0.07178 0.00000 6 3S 0.00000 -0.15314 0.31219 0.00000 0.26732 7 3PX 0.00000 -0.21969 0.15779 0.00000 -0.34155 8 3PY 0.00000 0.39883 -0.26358 0.00000 -0.23997 9 3PZ -0.56385 0.00000 0.00000 -0.25181 0.00000 10 4S 0.00000 -0.23741 -6.55207 0.00000 -0.54881 11 4PX 0.00000 0.60766 -3.62600 0.00000 1.86576 12 4PY 0.00000 -1.23512 4.94923 0.00000 2.76093 13 4PZ 1.37702 0.00000 0.00000 0.11589 0.00000 14 5S 0.00000 -0.17156 8.31295 0.00000 11.04333 15 5PX 0.00000 0.50099 0.50009 0.00000 1.86246 16 5PY 0.00000 0.32783 -2.13117 0.00000 -2.70232 17 5PZ -1.13793 0.00000 0.00000 0.00675 0.00000 18 6D 0 0.00000 0.01376 -0.01480 0.00000 -0.00035 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 -0.00651 0.00000 0.00201 22 6D-2 0.00000 0.02002 -0.00346 0.00000 -0.00637 23 7D 0 0.00000 0.30375 0.25075 0.00000 -0.03603 24 7D+1 -0.22639 0.00000 0.00000 0.45526 0.00000 25 7D-1 -0.13603 0.00000 0.00000 -0.36021 0.00000 26 7D+2 0.00000 0.12703 0.58431 0.00000 -0.28467 27 7D-2 0.00000 -0.05449 0.44592 0.00000 0.44812 28 2 C 1S 0.00000 0.00156 0.00347 0.00000 0.01522 29 2S 0.00000 0.00766 0.00896 0.00000 0.03026 30 2PX 0.00000 0.03831 0.12031 0.00000 -0.13860 31 2PY 0.00000 -0.10007 -0.17270 0.00000 -0.14919 32 2PZ 0.15875 0.00000 0.00000 -0.07178 0.00000 33 3S 0.00000 -0.15314 -0.31219 0.00000 -0.26732 34 3PX 0.00000 0.21969 0.15779 0.00000 -0.34155 35 3PY 0.00000 -0.39883 -0.26358 0.00000 -0.23997 36 3PZ 0.56385 0.00000 0.00000 -0.25181 0.00000 37 4S 0.00000 -0.23741 6.55207 0.00000 0.54881 38 4PX 0.00000 -0.60766 -3.62600 0.00000 1.86576 39 4PY 0.00000 1.23512 4.94923 0.00000 2.76093 40 4PZ -1.37702 0.00000 0.00000 0.11589 0.00000 41 5S 0.00000 -0.17156 -8.31295 0.00000 -11.04333 42 5PX 0.00000 -0.50099 0.50009 0.00000 1.86246 43 5PY 0.00000 -0.32783 -2.13117 0.00000 -2.70232 44 5PZ 1.13793 0.00000 0.00000 0.00675 0.00000 45 6D 0 0.00000 0.01376 0.01480 0.00000 0.00035 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 0.00651 0.00000 -0.00201 49 6D-2 0.00000 0.02002 0.00346 0.00000 0.00637 50 7D 0 0.00000 0.30375 -0.25075 0.00000 0.03603 51 7D+1 -0.22639 0.00000 0.00000 -0.45526 0.00000 52 7D-1 -0.13603 0.00000 0.00000 0.36021 0.00000 53 7D+2 0.00000 0.12703 -0.58431 0.00000 0.28467 54 7D-2 0.00000 -0.05449 -0.44592 0.00000 -0.44812 55 3 O 1S 0.00000 -0.00085 0.00915 0.00000 0.01021 56 2S 0.00000 -0.00118 0.01447 0.00000 0.01760 57 2PX 0.00000 -0.01418 -0.01292 0.00000 -0.02663 58 2PY 0.00000 -0.04022 -0.03336 0.00000 -0.03776 59 2PZ -0.01095 0.00000 0.00000 0.01712 0.00000 60 3S 0.00000 0.00051 -0.01944 0.00000 -0.07860 61 3PX 0.00000 -0.01825 -0.06596 0.00000 -0.00470 62 3PY 0.00000 -0.03811 -0.02517 0.00000 -0.02767 63 3PZ -0.04237 0.00000 0.00000 0.02489 0.00000 64 4S 0.00000 0.72566 -0.56287 0.00000 1.18520 65 4PX 0.00000 0.15795 -0.01472 0.00000 0.17913 66 4PY 0.00000 -0.10731 -0.47636 0.00000 0.28024 67 4PZ 0.05977 0.00000 0.00000 0.06344 0.00000 68 5S 0.00000 -0.96293 0.93533 0.00000 3.66995 69 5PX 0.00000 0.18628 0.86881 0.00000 0.19104 70 5PY 0.00000 -0.61778 0.18722 0.00000 1.33937 71 5PZ -0.11170 0.00000 0.00000 -0.07567 0.00000 72 6D 0 0.00000 -0.00210 -0.00260 0.00000 -0.00497 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 -0.00569 0.00343 0.00000 -0.00161 76 6D-2 0.00000 0.00283 0.00522 0.00000 0.00695 77 7D 0 0.00000 0.00633 0.05564 0.00000 -0.00900 78 7D+1 -0.01437 0.00000 0.00000 -0.06146 0.00000 79 7D-1 0.03524 0.00000 0.00000 0.02127 0.00000 80 7D+2 0.00000 0.00890 -0.00895 0.00000 -0.01386 81 7D-2 0.00000 0.01751 0.01297 0.00000 0.05905 82 4 H 1S 0.00000 -0.04121 -0.02468 0.00000 0.03735 83 2S 0.00000 -0.27012 0.12791 0.00000 -0.55503 84 3S 0.00000 1.42465 2.18134 0.00000 -1.43837 85 4PX 0.00000 0.00509 -0.05100 0.00000 0.09629 86 4PY 0.00000 0.03175 0.00129 0.00000 0.02925 87 4PZ -0.01419 0.00000 0.00000 -0.05061 0.00000 88 5 O 1S 0.00000 -0.00085 -0.00915 0.00000 -0.01021 89 2S 0.00000 -0.00118 -0.01447 0.00000 -0.01760 90 2PX 0.00000 0.01418 -0.01292 0.00000 -0.02663 91 2PY 0.00000 0.04022 -0.03336 0.00000 -0.03776 92 2PZ 0.01095 0.00000 0.00000 0.01712 0.00000 93 3S 0.00000 0.00051 0.01944 0.00000 0.07860 94 3PX 0.00000 0.01825 -0.06596 0.00000 -0.00470 95 3PY 0.00000 0.03811 -0.02517 0.00000 -0.02767 96 3PZ 0.04237 0.00000 0.00000 0.02489 0.00000 97 4S 0.00000 0.72566 0.56287 0.00000 -1.18520 98 4PX 0.00000 -0.15795 -0.01472 0.00000 0.17913 99 4PY 0.00000 0.10731 -0.47636 0.00000 0.28024 100 4PZ -0.05977 0.00000 0.00000 0.06344 0.00000 101 5S 0.00000 -0.96293 -0.93533 0.00000 -3.66995 102 5PX 0.00000 -0.18628 0.86881 0.00000 0.19104 103 5PY 0.00000 0.61778 0.18722 0.00000 1.33937 104 5PZ 0.11170 0.00000 0.00000 -0.07567 0.00000 105 6D 0 0.00000 -0.00210 0.00260 0.00000 0.00497 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 -0.00569 -0.00343 0.00000 0.00161 109 6D-2 0.00000 0.00283 -0.00522 0.00000 -0.00695 110 7D 0 0.00000 0.00633 -0.05564 0.00000 0.00900 111 7D+1 -0.01437 0.00000 0.00000 0.06146 0.00000 112 7D-1 0.03524 0.00000 0.00000 -0.02127 0.00000 113 7D+2 0.00000 0.00890 0.00895 0.00000 0.01386 114 7D-2 0.00000 0.01751 -0.01297 0.00000 -0.05905 115 6 H 1S 0.00000 -0.04121 0.02468 0.00000 -0.03735 116 2S 0.00000 -0.27012 -0.12791 0.00000 0.55503 117 3S 0.00000 1.42465 -2.18134 0.00000 1.43837 118 4PX 0.00000 -0.00509 -0.05100 0.00000 0.09629 119 4PY 0.00000 -0.03175 0.00129 0.00000 0.02925 120 4PZ 0.01419 0.00000 0.00000 -0.05061 0.00000 46 47 48 49 50 (AG)--V (BG)--V (AG)--V (AG)--V (BU)--V Eigenvalues -- 0.61140 0.66316 0.69920 0.74995 0.78699 1 1 C 1S -0.00728 0.00000 0.00355 0.06907 0.07785 2 2S -0.01351 0.00000 0.00537 0.12896 0.15383 3 2PX -0.19252 0.00000 -0.07651 -0.03149 -0.02097 4 2PY -0.09151 0.00000 -0.04884 -0.13244 -0.08419 5 2PZ 0.00000 -0.06401 0.00000 0.00000 0.00000 6 3S 0.09833 0.00000 0.02372 -0.99260 -1.51386 7 3PX -0.59380 0.00000 -0.22087 0.17443 0.19092 8 3PY -0.34520 0.00000 -0.02198 -0.21163 -0.02316 9 3PZ 0.00000 -0.26712 0.00000 0.00000 0.00000 10 4S -1.05664 0.00000 1.09845 5.19619 8.50009 11 4PX 0.09243 0.00000 5.60741 -0.37935 1.58272 12 4PY -0.18008 0.00000 2.82523 1.75053 0.81018 13 4PZ 0.00000 1.26405 0.00000 0.00000 0.00000 14 5S -0.30567 0.00000 0.36094 0.52068 -3.41529 15 5PX 1.27784 0.00000 0.79967 -0.69375 -0.60232 16 5PY 0.06417 0.00000 0.19390 -0.16112 1.40076 17 5PZ 0.00000 -0.10636 0.00000 0.00000 0.00000 18 6D 0 0.00019 0.00000 0.00246 -0.01448 0.00303 19 6D+1 0.00000 0.00441 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00475 0.00000 0.00000 0.00000 21 6D+2 -0.01526 0.00000 0.00355 -0.00508 0.00127 22 6D-2 -0.00006 0.00000 0.00237 0.00881 0.00899 23 7D 0 -0.12805 0.00000 0.09465 0.05140 -0.30390 24 7D+1 0.00000 0.64697 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.25353 0.00000 0.00000 0.00000 26 7D+2 0.13844 0.00000 -0.36965 0.04502 -0.22676 27 7D-2 -0.05452 0.00000 0.31860 0.60334 0.24327 28 2 C 1S -0.00728 0.00000 0.00355 0.06907 -0.07785 29 2S -0.01351 0.00000 0.00537 0.12896 -0.15383 30 2PX 0.19252 0.00000 0.07651 0.03149 -0.02097 31 2PY 0.09151 0.00000 0.04884 0.13244 -0.08419 32 2PZ 0.00000 0.06401 0.00000 0.00000 0.00000 33 3S 0.09833 0.00000 0.02372 -0.99260 1.51386 34 3PX 0.59380 0.00000 0.22087 -0.17443 0.19092 35 3PY 0.34520 0.00000 0.02198 0.21163 -0.02316 36 3PZ 0.00000 0.26712 0.00000 0.00000 0.00000 37 4S -1.05664 0.00000 1.09845 5.19619 -8.50009 38 4PX -0.09243 0.00000 -5.60741 0.37935 1.58272 39 4PY 0.18008 0.00000 -2.82523 -1.75053 0.81018 40 4PZ 0.00000 -1.26405 0.00000 0.00000 0.00000 41 5S -0.30567 0.00000 0.36094 0.52068 3.41529 42 5PX -1.27784 0.00000 -0.79967 0.69375 -0.60232 43 5PY -0.06417 0.00000 -0.19390 0.16112 1.40076 44 5PZ 0.00000 0.10636 0.00000 0.00000 0.00000 45 6D 0 0.00019 0.00000 0.00246 -0.01448 -0.00303 46 6D+1 0.00000 0.00441 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00475 0.00000 0.00000 0.00000 48 6D+2 -0.01526 0.00000 0.00355 -0.00508 -0.00127 49 6D-2 -0.00006 0.00000 0.00237 0.00881 -0.00899 50 7D 0 -0.12805 0.00000 0.09465 0.05140 0.30390 51 7D+1 0.00000 0.64697 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.25353 0.00000 0.00000 0.00000 53 7D+2 0.13844 0.00000 -0.36965 0.04502 0.22676 54 7D-2 -0.05452 0.00000 0.31860 0.60334 -0.24327 55 3 O 1S -0.01861 0.00000 0.00473 -0.01873 0.00827 56 2S -0.03102 0.00000 0.00508 -0.03422 0.01690 57 2PX -0.00239 0.00000 0.02106 0.04951 -0.04577 58 2PY 0.06820 0.00000 0.02294 0.08674 -0.03846 59 2PZ 0.00000 0.05348 0.00000 0.00000 0.00000 60 3S 0.08182 0.00000 0.07237 0.19926 -0.16043 61 3PX 0.00215 0.00000 -0.01663 0.06732 -0.04639 62 3PY 0.10474 0.00000 0.03437 0.09748 -0.00104 63 3PZ 0.00000 0.10893 0.00000 0.00000 0.00000 64 4S 0.69688 0.00000 -2.70949 -1.44286 2.22470 65 4PX 0.29989 0.00000 -0.17896 -0.33569 0.53234 66 4PY 0.48038 0.00000 -0.81535 -0.49357 0.90273 67 4PZ 0.00000 0.41440 0.00000 0.00000 0.00000 68 5S -0.53135 0.00000 -2.82166 -2.41596 3.77357 69 5PX 0.22565 0.00000 -0.10615 -1.03470 0.80063 70 5PY -0.31123 0.00000 -0.62853 -0.94653 1.27266 71 5PZ 0.00000 0.29038 0.00000 0.00000 0.00000 72 6D 0 0.00487 0.00000 0.00652 0.00499 -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 -0.00149 -0.00130 76 6D-2 -0.00991 0.00000 -0.00331 -0.00326 0.00473 77 7D 0 -0.02018 0.00000 0.08535 0.08196 -0.14225 78 7D+1 0.00000 0.03727 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 0.00655 0.04450 -0.05918 81 7D-2 0.01943 0.00000 -0.02581 -0.10156 0.11358 82 4 H 1S -0.10297 0.00000 0.01328 0.03456 -0.04362 83 2S -1.13701 0.00000 1.94495 -0.44824 0.21015 84 3S 2.03463 0.00000 2.29727 -0.87882 0.45349 85 4PX -0.00976 0.00000 -0.09762 0.06632 -0.09098 86 4PY 0.03738 0.00000 -0.00976 -0.02042 0.01430 87 4PZ 0.00000 0.01435 0.00000 0.00000 0.00000 88 5 O 1S -0.01861 0.00000 0.00473 -0.01873 -0.00827 89 2S -0.03102 0.00000 0.00508 -0.03422 -0.01690 90 2PX 0.00239 0.00000 -0.02106 -0.04951 -0.04577 91 2PY -0.06820 0.00000 -0.02294 -0.08674 -0.03846 92 2PZ 0.00000 -0.05348 0.00000 0.00000 0.00000 93 3S 0.08182 0.00000 0.07237 0.19926 0.16043 94 3PX -0.00215 0.00000 0.01663 -0.06732 -0.04639 95 3PY -0.10474 0.00000 -0.03437 -0.09748 -0.00104 96 3PZ 0.00000 -0.10893 0.00000 0.00000 0.00000 97 4S 0.69688 0.00000 -2.70949 -1.44286 -2.22470 98 4PX -0.29989 0.00000 0.17896 0.33569 0.53234 99 4PY -0.48038 0.00000 0.81535 0.49357 0.90273 100 4PZ 0.00000 -0.41440 0.00000 0.00000 0.00000 101 5S -0.53135 0.00000 -2.82166 -2.41596 -3.77357 102 5PX -0.22565 0.00000 0.10615 1.03470 0.80063 103 5PY 0.31123 0.00000 0.62853 0.94653 1.27266 104 5PZ 0.00000 -0.29038 0.00000 0.00000 0.00000 105 6D 0 0.00487 0.00000 0.00652 0.00499 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 -0.00149 0.00130 109 6D-2 -0.00991 0.00000 -0.00331 -0.00326 -0.00473 110 7D 0 -0.02018 0.00000 0.08535 0.08196 0.14225 111 7D+1 0.00000 0.03727 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 0.00655 0.04450 0.05918 114 7D-2 0.01943 0.00000 -0.02581 -0.10156 -0.11358 115 6 H 1S -0.10297 0.00000 0.01328 0.03456 0.04362 116 2S -1.13701 0.00000 1.94495 -0.44824 -0.21015 117 3S 2.03463 0.00000 2.29727 -0.87882 -0.45349 118 4PX 0.00976 0.00000 0.09762 -0.06632 -0.09098 119 4PY -0.03738 0.00000 0.00976 0.02042 0.01430 120 4PZ 0.00000 -0.01435 0.00000 0.00000 0.00000 51 52 53 54 55 (AU)--V (AG)--V (AG)--V (BG)--V (BU)--V Eigenvalues -- 0.88481 0.90915 0.98299 0.99371 1.00793 1 1 C 1S 0.00000 0.02176 0.00001 0.00000 -0.00263 2 2S 0.00000 0.05175 -0.00770 0.00000 -0.01649 3 2PX 0.00000 0.03547 -0.06266 0.00000 0.02807 4 2PY 0.00000 0.08098 -0.02998 0.00000 0.01638 5 2PZ 0.02165 0.00000 0.00000 -0.04061 0.00000 6 3S 0.00000 -0.80886 0.08517 0.00000 0.16894 7 3PX 0.00000 -0.15874 0.15702 0.00000 0.55240 8 3PY 0.00000 0.35205 0.67928 0.00000 0.79486 9 3PZ 0.06465 0.00000 0.00000 -0.02806 0.00000 10 4S 0.00000 4.21040 4.44433 0.00000 5.59827 11 4PX 0.00000 2.20383 2.19652 0.00000 2.26782 12 4PY 0.00000 1.75369 2.55110 0.00000 3.59935 13 4PZ 0.36112 0.00000 0.00000 -0.57991 0.00000 14 5S 0.00000 0.79274 0.66368 0.00000 5.18377 15 5PX 0.00000 0.48401 1.00787 0.00000 0.77752 16 5PY 0.00000 0.13708 0.12930 0.00000 -0.48304 17 5PZ -0.10322 0.00000 0.00000 -0.22793 0.00000 18 6D 0 0.00000 0.01208 -0.01606 0.00000 -0.00892 19 6D+1 0.00502 0.00000 0.00000 0.00778 0.00000 20 6D-1 0.01644 0.00000 0.00000 -0.00353 0.00000 21 6D+2 0.00000 0.01664 -0.00009 0.00000 -0.02081 22 6D-2 0.00000 -0.00761 0.02916 0.00000 0.02993 23 7D 0 0.00000 -0.73073 -0.46936 0.00000 -0.33396 24 7D+1 0.65430 0.00000 0.00000 -0.33241 0.00000 25 7D-1 0.70076 0.00000 0.00000 1.13205 0.00000 26 7D+2 0.00000 0.49105 -0.94445 0.00000 -0.35491 27 7D-2 0.00000 0.15783 0.73063 0.00000 1.13675 28 2 C 1S 0.00000 0.02176 0.00001 0.00000 0.00263 29 2S 0.00000 0.05175 -0.00770 0.00000 0.01649 30 2PX 0.00000 -0.03547 0.06266 0.00000 0.02807 31 2PY 0.00000 -0.08098 0.02998 0.00000 0.01638 32 2PZ 0.02165 0.00000 0.00000 0.04061 0.00000 33 3S 0.00000 -0.80886 0.08517 0.00000 -0.16894 34 3PX 0.00000 0.15874 -0.15702 0.00000 0.55240 35 3PY 0.00000 -0.35205 -0.67928 0.00000 0.79486 36 3PZ 0.06465 0.00000 0.00000 0.02806 0.00000 37 4S 0.00000 4.21040 4.44433 0.00000 -5.59827 38 4PX 0.00000 -2.20383 -2.19652 0.00000 2.26782 39 4PY 0.00000 -1.75369 -2.55110 0.00000 3.59935 40 4PZ 0.36112 0.00000 0.00000 0.57991 0.00000 41 5S 0.00000 0.79274 0.66368 0.00000 -5.18377 42 5PX 0.00000 -0.48401 -1.00787 0.00000 0.77752 43 5PY 0.00000 -0.13708 -0.12930 0.00000 -0.48304 44 5PZ -0.10322 0.00000 0.00000 0.22793 0.00000 45 6D 0 0.00000 0.01208 -0.01606 0.00000 0.00892 46 6D+1 -0.00502 0.00000 0.00000 0.00778 0.00000 47 6D-1 -0.01644 0.00000 0.00000 -0.00353 0.00000 48 6D+2 0.00000 0.01664 -0.00009 0.00000 0.02081 49 6D-2 0.00000 -0.00761 0.02916 0.00000 -0.02993 50 7D 0 0.00000 -0.73073 -0.46936 0.00000 0.33396 51 7D+1 -0.65430 0.00000 0.00000 -0.33241 0.00000 52 7D-1 -0.70076 0.00000 0.00000 1.13205 0.00000 53 7D+2 0.00000 0.49105 -0.94445 0.00000 0.35491 54 7D-2 0.00000 0.15783 0.73063 0.00000 -1.13675 55 3 O 1S 0.00000 0.02622 0.01073 0.00000 -0.01372 56 2S 0.00000 0.04768 0.01666 0.00000 -0.01987 57 2PX 0.00000 -0.01994 0.13756 0.00000 -0.00478 58 2PY 0.00000 -0.08116 0.04631 0.00000 -0.09566 59 2PZ -0.05923 0.00000 0.00000 -0.07231 0.00000 60 3S 0.00000 -0.23589 0.03588 0.00000 -0.09254 61 3PX 0.00000 -0.07245 0.37351 0.00000 0.03475 62 3PY 0.00000 -0.20132 0.05518 0.00000 -0.23766 63 3PZ -0.10003 0.00000 0.00000 -0.23821 0.00000 64 4S 0.00000 -1.62424 -3.45128 0.00000 4.29825 65 4PX 0.00000 -0.06844 -2.30288 0.00000 1.36500 66 4PY 0.00000 -0.71703 -1.67420 0.00000 3.02862 67 4PZ -0.65311 0.00000 0.00000 0.92716 0.00000 68 5S 0.00000 -3.53771 -3.53274 0.00000 5.49323 69 5PX 0.00000 -0.54472 0.25895 0.00000 0.43840 70 5PY 0.00000 -0.97215 -0.66317 0.00000 0.72659 71 5PZ 0.15624 0.00000 0.00000 -0.50642 0.00000 72 6D 0 0.00000 -0.00272 -0.01005 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 0.01625 76 6D-2 0.00000 -0.00747 0.02431 0.00000 -0.02103 77 7D 0 0.00000 -0.05213 0.04901 0.00000 -0.12871 78 7D+1 0.03359 0.00000 0.00000 -0.11726 0.00000 79 7D-1 0.00686 0.00000 0.00000 0.05641 0.00000 80 7D+2 0.00000 0.03002 0.01516 0.00000 -0.05588 81 7D-2 0.00000 -0.08764 -0.15696 0.00000 0.07965 82 4 H 1S 0.00000 -0.01657 -0.01370 0.00000 -0.00619 83 2S 0.00000 -0.66440 0.34903 0.00000 -0.53834 84 3S 0.00000 0.91159 0.94343 0.00000 -0.05872 85 4PX 0.00000 0.09038 -0.07906 0.00000 0.02899 86 4PY 0.00000 0.00309 -0.02580 0.00000 0.05985 87 4PZ -0.11412 0.00000 0.00000 0.01321 0.00000 88 5 O 1S 0.00000 0.02622 0.01073 0.00000 0.01372 89 2S 0.00000 0.04768 0.01666 0.00000 0.01987 90 2PX 0.00000 0.01994 -0.13756 0.00000 -0.00478 91 2PY 0.00000 0.08116 -0.04631 0.00000 -0.09566 92 2PZ -0.05923 0.00000 0.00000 0.07231 0.00000 93 3S 0.00000 -0.23589 0.03588 0.00000 0.09254 94 3PX 0.00000 0.07245 -0.37351 0.00000 0.03475 95 3PY 0.00000 0.20132 -0.05518 0.00000 -0.23766 96 3PZ -0.10003 0.00000 0.00000 0.23821 0.00000 97 4S 0.00000 -1.62424 -3.45128 0.00000 -4.29825 98 4PX 0.00000 0.06844 2.30288 0.00000 1.36500 99 4PY 0.00000 0.71703 1.67420 0.00000 3.02862 100 4PZ -0.65311 0.00000 0.00000 -0.92716 0.00000 101 5S 0.00000 -3.53771 -3.53274 0.00000 -5.49323 102 5PX 0.00000 0.54472 -0.25895 0.00000 0.43840 103 5PY 0.00000 0.97215 0.66317 0.00000 0.72659 104 5PZ 0.15624 0.00000 0.00000 0.50642 0.00000 105 6D 0 0.00000 -0.00272 -0.01005 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 -0.01625 109 6D-2 0.00000 -0.00747 0.02431 0.00000 0.02103 110 7D 0 0.00000 -0.05213 0.04901 0.00000 0.12871 111 7D+1 -0.03359 0.00000 0.00000 -0.11726 0.00000 112 7D-1 -0.00686 0.00000 0.00000 0.05641 0.00000 113 7D+2 0.00000 0.03002 0.01516 0.00000 0.05588 114 7D-2 0.00000 -0.08764 -0.15696 0.00000 -0.07965 115 6 H 1S 0.00000 -0.01657 -0.01370 0.00000 0.00619 116 2S 0.00000 -0.66440 0.34903 0.00000 0.53834 117 3S 0.00000 0.91159 0.94343 0.00000 0.05872 118 4PX 0.00000 -0.09038 0.07906 0.00000 0.02899 119 4PY 0.00000 -0.00309 0.02580 0.00000 0.05985 120 4PZ -0.11412 0.00000 0.00000 -0.01321 0.00000 56 57 58 59 60 (AU)--V (BU)--V (AG)--V (BG)--V (BU)--V Eigenvalues -- 1.06242 1.06721 1.08113 1.08687 1.09415 1 1 C 1S 0.00000 -0.01773 0.03160 0.00000 0.00792 2 2S 0.00000 -0.03919 0.07709 0.00000 0.01079 3 2PX 0.00000 0.05026 0.00146 0.00000 -0.07654 4 2PY 0.00000 -0.05135 -0.04519 0.00000 -0.07029 5 2PZ 0.00409 0.00000 0.00000 -0.00162 0.00000 6 3S 0.00000 0.40775 -0.77455 0.00000 -0.32505 7 3PX 0.00000 0.38716 -0.27443 0.00000 -0.22805 8 3PY 0.00000 -0.17335 0.04968 0.00000 0.08624 9 3PZ -0.11621 0.00000 0.00000 0.06176 0.00000 10 4S 0.00000 0.52491 -2.17837 0.00000 6.95911 11 4PX 0.00000 0.37348 -1.32031 0.00000 1.02983 12 4PY 0.00000 0.67188 -2.04359 0.00000 -1.69881 13 4PZ -0.09360 0.00000 0.00000 0.87493 0.00000 14 5S 0.00000 7.56803 -0.38730 0.00000 -4.15238 15 5PX 0.00000 1.23327 -1.01859 0.00000 -0.11692 16 5PY 0.00000 -1.94127 -1.66225 0.00000 1.36806 17 5PZ 0.40956 0.00000 0.00000 -0.64865 0.00000 18 6D 0 0.00000 -0.00099 0.01318 0.00000 -0.02044 19 6D+1 -0.00155 0.00000 0.00000 0.00382 0.00000 20 6D-1 -0.00156 0.00000 0.00000 0.00866 0.00000 21 6D+2 0.00000 -0.01885 0.00769 0.00000 0.01070 22 6D-2 0.00000 0.02056 -0.01420 0.00000 0.01950 23 7D 0 0.00000 0.03091 0.22338 0.00000 -0.97195 24 7D+1 -0.13055 0.00000 0.00000 0.32234 0.00000 25 7D-1 -0.13517 0.00000 0.00000 -0.52141 0.00000 26 7D+2 0.00000 -0.96003 -0.64348 0.00000 0.62127 27 7D-2 0.00000 -0.39391 -0.68303 0.00000 -0.10572 28 2 C 1S 0.00000 0.01773 0.03160 0.00000 -0.00792 29 2S 0.00000 0.03919 0.07709 0.00000 -0.01079 30 2PX 0.00000 0.05026 -0.00146 0.00000 -0.07654 31 2PY 0.00000 -0.05135 0.04519 0.00000 -0.07029 32 2PZ 0.00409 0.00000 0.00000 0.00162 0.00000 33 3S 0.00000 -0.40775 -0.77455 0.00000 0.32505 34 3PX 0.00000 0.38716 0.27443 0.00000 -0.22805 35 3PY 0.00000 -0.17335 -0.04968 0.00000 0.08624 36 3PZ -0.11621 0.00000 0.00000 -0.06176 0.00000 37 4S 0.00000 -0.52491 -2.17837 0.00000 -6.95911 38 4PX 0.00000 0.37348 1.32031 0.00000 1.02983 39 4PY 0.00000 0.67188 2.04359 0.00000 -1.69881 40 4PZ -0.09360 0.00000 0.00000 -0.87493 0.00000 41 5S 0.00000 -7.56803 -0.38730 0.00000 4.15238 42 5PX 0.00000 1.23327 1.01859 0.00000 -0.11692 43 5PY 0.00000 -1.94127 1.66225 0.00000 1.36806 44 5PZ 0.40956 0.00000 0.00000 0.64865 0.00000 45 6D 0 0.00000 0.00099 0.01318 0.00000 0.02044 46 6D+1 0.00155 0.00000 0.00000 0.00382 0.00000 47 6D-1 0.00156 0.00000 0.00000 0.00866 0.00000 48 6D+2 0.00000 0.01885 0.00769 0.00000 -0.01070 49 6D-2 0.00000 -0.02056 -0.01420 0.00000 -0.01950 50 7D 0 0.00000 -0.03091 0.22338 0.00000 0.97195 51 7D+1 0.13055 0.00000 0.00000 0.32234 0.00000 52 7D-1 0.13517 0.00000 0.00000 -0.52141 0.00000 53 7D+2 0.00000 0.96003 -0.64348 0.00000 -0.62127 54 7D-2 0.00000 0.39391 -0.68303 0.00000 0.10572 55 3 O 1S 0.00000 0.00071 -0.01585 0.00000 -0.00494 56 2S 0.00000 0.00304 -0.02613 0.00000 -0.00687 57 2PX 0.00000 -0.11606 0.05627 0.00000 -0.11001 58 2PY 0.00000 0.05433 -0.07138 0.00000 -0.06040 59 2PZ -0.17969 0.00000 0.00000 -0.15966 0.00000 60 3S 0.00000 -0.06824 0.05572 0.00000 -0.03048 61 3PX 0.00000 -0.40810 0.16526 0.00000 -0.31921 62 3PY 0.00000 0.16602 -0.28260 0.00000 -0.18341 63 3PZ -0.59425 0.00000 0.00000 -0.53829 0.00000 64 4S 0.00000 0.45170 1.86049 0.00000 1.12055 65 4PX 0.00000 1.67265 -0.22362 0.00000 0.69765 66 4PY 0.00000 -0.42592 1.99587 0.00000 1.31540 67 4PZ 1.48011 0.00000 0.00000 1.16208 0.00000 68 5S 0.00000 1.34312 2.19753 0.00000 1.18498 69 5PX 0.00000 -0.86205 0.78634 0.00000 -0.21110 70 5PY 0.00000 0.78201 -0.98703 0.00000 -0.12523 71 5PZ -1.04600 0.00000 0.00000 -0.65168 0.00000 72 6D 0 0.00000 0.00314 0.00784 0.00000 0.01020 73 6D+1 -0.00583 0.00000 0.00000 0.00096 0.00000 74 6D-1 -0.00999 0.00000 0.00000 -0.00578 0.00000 75 6D+2 0.00000 -0.01500 0.02311 0.00000 0.00773 76 6D-2 0.00000 -0.01461 -0.00495 0.00000 -0.00117 77 7D 0 0.00000 0.01562 -0.04634 0.00000 0.05186 78 7D+1 -0.01327 0.00000 0.00000 0.08320 0.00000 79 7D-1 -0.01231 0.00000 0.00000 -0.11322 0.00000 80 7D+2 0.00000 -0.00875 0.01813 0.00000 -0.05486 81 7D-2 0.00000 -0.00320 -0.02733 0.00000 0.13608 82 4 H 1S 0.00000 0.04285 -0.00087 0.00000 -0.05945 83 2S 0.00000 -1.03761 0.72598 0.00000 2.15163 84 3S 0.00000 0.68497 -1.22289 0.00000 -1.04799 85 4PX 0.00000 0.08688 -0.00637 0.00000 -0.11321 86 4PY 0.00000 -0.02313 -0.07852 0.00000 -0.00246 87 4PZ -0.03010 0.00000 0.00000 -0.04099 0.00000 88 5 O 1S 0.00000 -0.00071 -0.01585 0.00000 0.00494 89 2S 0.00000 -0.00304 -0.02613 0.00000 0.00687 90 2PX 0.00000 -0.11606 -0.05627 0.00000 -0.11001 91 2PY 0.00000 0.05433 0.07138 0.00000 -0.06040 92 2PZ -0.17969 0.00000 0.00000 0.15966 0.00000 93 3S 0.00000 0.06824 0.05572 0.00000 0.03048 94 3PX 0.00000 -0.40810 -0.16526 0.00000 -0.31921 95 3PY 0.00000 0.16602 0.28260 0.00000 -0.18341 96 3PZ -0.59425 0.00000 0.00000 0.53829 0.00000 97 4S 0.00000 -0.45170 1.86049 0.00000 -1.12055 98 4PX 0.00000 1.67265 0.22362 0.00000 0.69765 99 4PY 0.00000 -0.42592 -1.99587 0.00000 1.31540 100 4PZ 1.48011 0.00000 0.00000 -1.16208 0.00000 101 5S 0.00000 -1.34312 2.19753 0.00000 -1.18498 102 5PX 0.00000 -0.86205 -0.78634 0.00000 -0.21110 103 5PY 0.00000 0.78201 0.98703 0.00000 -0.12523 104 5PZ -1.04600 0.00000 0.00000 0.65168 0.00000 105 6D 0 0.00000 -0.00314 0.00784 0.00000 -0.01020 106 6D+1 0.00583 0.00000 0.00000 0.00096 0.00000 107 6D-1 0.00999 0.00000 0.00000 -0.00578 0.00000 108 6D+2 0.00000 0.01500 0.02311 0.00000 -0.00773 109 6D-2 0.00000 0.01461 -0.00495 0.00000 0.00117 110 7D 0 0.00000 -0.01562 -0.04634 0.00000 -0.05186 111 7D+1 0.01327 0.00000 0.00000 0.08320 0.00000 112 7D-1 0.01231 0.00000 0.00000 -0.11322 0.00000 113 7D+2 0.00000 0.00875 0.01813 0.00000 0.05486 114 7D-2 0.00000 0.00320 -0.02733 0.00000 -0.13608 115 6 H 1S 0.00000 -0.04285 -0.00087 0.00000 0.05945 116 2S 0.00000 1.03761 0.72598 0.00000 -2.15163 117 3S 0.00000 -0.68497 -1.22289 0.00000 1.04799 118 4PX 0.00000 0.08688 0.00637 0.00000 -0.11321 119 4PY 0.00000 -0.02313 0.07852 0.00000 -0.00246 120 4PZ -0.03010 0.00000 0.00000 0.04099 0.00000 61 62 63 64 65 (AG)--V (BU)--V (AG)--V (BU)--V (AU)--V Eigenvalues -- 1.17946 1.27295 1.36335 1.42938 1.46951 1 1 C 1S 0.03264 -0.01928 0.00948 0.00160 0.00000 2 2S 0.06418 -0.03167 0.02926 0.00887 0.00000 3 2PX -0.04441 0.09804 0.02604 0.05059 0.00000 4 2PY -0.08021 -0.07996 0.04281 0.17757 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01555 6 3S -0.40966 -0.29848 -0.52915 -0.41711 0.00000 7 3PX -0.11180 0.53038 0.10628 0.09316 0.00000 8 3PY 0.35513 -0.63898 0.40597 0.47661 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.04265 10 4S -0.75813 9.17486 2.01225 2.48007 0.00000 11 4PX 0.84265 2.93230 0.99231 0.43031 0.00000 12 4PY -0.96022 -4.45572 0.85764 3.12227 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.09486 14 5S 0.19704 -3.26256 0.38556 2.23847 0.00000 15 5PX 0.35663 -0.39854 -0.23227 0.34292 0.00000 16 5PY 1.04890 1.18326 -0.10861 -0.48322 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.02000 18 6D 0 -0.02552 0.01416 0.01689 0.00015 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00274 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03081 21 6D+2 -0.02234 0.00469 -0.01667 0.00509 0.00000 22 6D-2 0.03735 -0.00791 -0.01953 -0.00840 0.00000 23 7D 0 -0.01544 -1.10875 -0.30226 -0.66629 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.05599 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.10215 26 7D+2 0.25526 -1.13724 -1.44284 0.19580 0.00000 27 7D-2 -0.95247 -0.91445 0.63171 1.17566 0.00000 28 2 C 1S 0.03264 0.01928 0.00948 -0.00160 0.00000 29 2S 0.06418 0.03167 0.02926 -0.00887 0.00000 30 2PX 0.04441 0.09804 -0.02604 0.05059 0.00000 31 2PY 0.08021 -0.07996 -0.04281 0.17757 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01555 33 3S -0.40966 0.29848 -0.52915 0.41711 0.00000 34 3PX 0.11180 0.53038 -0.10628 0.09316 0.00000 35 3PY -0.35513 -0.63898 -0.40597 0.47661 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.04265 37 4S -0.75813 -9.17486 2.01225 -2.48007 0.00000 38 4PX -0.84265 2.93230 -0.99231 0.43031 0.00000 39 4PY 0.96022 -4.45572 -0.85764 3.12227 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.09486 41 5S 0.19704 3.26256 0.38556 -2.23847 0.00000 42 5PX -0.35663 -0.39854 0.23227 0.34292 0.00000 43 5PY -1.04890 1.18326 0.10861 -0.48322 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.02000 45 6D 0 -0.02552 -0.01416 0.01689 -0.00015 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00274 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.03081 48 6D+2 -0.02234 -0.00469 -0.01667 -0.00509 0.00000 49 6D-2 0.03735 0.00791 -0.01953 0.00840 0.00000 50 7D 0 -0.01544 1.10875 -0.30226 0.66629 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.05599 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.10215 53 7D+2 0.25526 1.13724 -1.44284 -0.19580 0.00000 54 7D-2 -0.95247 0.91445 0.63171 -1.17566 0.00000 55 3 O 1S -0.00300 -0.02713 0.01229 -0.01919 0.00000 56 2S -0.00812 -0.05235 0.02576 -0.03608 0.00000 57 2PX -0.01273 0.08347 -0.11106 0.02133 0.00000 58 2PY 0.14365 -0.02705 0.02861 0.11431 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.01618 60 3S 0.11869 0.35400 -0.20251 0.19876 0.00000 61 3PX -0.04876 0.29485 -0.35982 0.07495 0.00000 62 3PY 0.49512 -0.12483 -0.03233 0.40767 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.02793 64 4S 0.84754 0.42868 -1.73483 2.70709 0.00000 65 4PX 0.40639 -0.18358 -0.38513 0.50551 0.00000 66 4PY -0.93514 0.60093 -0.46972 0.56733 0.00000 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00534 68 5S -0.49964 0.39877 -0.99741 2.46613 0.00000 69 5PX -0.16363 -0.12959 -0.16437 0.50233 0.00000 70 5PY 0.70516 -0.08552 -0.33138 0.84313 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 -0.00956 0.01713 0.00623 0.00000 76 6D-2 0.00178 0.00231 0.01026 -0.00077 0.00000 77 7D 0 -0.07559 0.05598 -0.02536 0.09893 0.00000 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.46393 79 7D-1 0.00000 0.00000 0.00000 0.00000 -0.43948 80 7D+2 0.09100 -0.05251 0.14324 -0.14213 0.00000 81 7D-2 -0.13776 0.05512 0.02042 0.04344 0.00000 82 4 H 1S 0.00437 0.06558 -0.10230 -0.03097 0.00000 83 2S 0.11409 -0.32947 1.26108 0.69534 0.00000 84 3S 0.48543 -0.33836 -0.48115 -0.22900 0.00000 85 4PX 0.04307 0.03003 0.01137 -0.01485 0.00000 86 4PY -0.08360 -0.05560 0.22043 -0.34080 0.00000 87 4PZ 0.00000 0.00000 0.00000 0.00000 -0.32917 88 5 O 1S -0.00300 0.02713 0.01229 0.01919 0.00000 89 2S -0.00812 0.05235 0.02576 0.03608 0.00000 90 2PX 0.01273 0.08347 0.11106 0.02133 0.00000 91 2PY -0.14365 -0.02705 -0.02861 0.11431 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.01618 93 3S 0.11869 -0.35400 -0.20251 -0.19876 0.00000 94 3PX 0.04876 0.29485 0.35982 0.07495 0.00000 95 3PY -0.49512 -0.12483 0.03233 0.40767 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.02793 97 4S 0.84754 -0.42868 -1.73483 -2.70709 0.00000 98 4PX -0.40639 -0.18358 0.38513 0.50551 0.00000 99 4PY 0.93514 0.60093 0.46972 0.56733 0.00000 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00534 101 5S -0.49964 -0.39877 -0.99741 -2.46613 0.00000 102 5PX 0.16363 -0.12959 0.16437 0.50233 0.00000 103 5PY -0.70516 -0.08552 0.33138 0.84313 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 0.00956 0.01713 -0.00623 0.00000 109 6D-2 0.00178 -0.00231 0.01026 0.00077 0.00000 110 7D 0 -0.07559 -0.05598 -0.02536 -0.09893 0.00000 111 7D+1 0.00000 0.00000 0.00000 0.00000 -0.46393 112 7D-1 0.00000 0.00000 0.00000 0.00000 0.43948 113 7D+2 0.09100 0.05251 0.14324 0.14213 0.00000 114 7D-2 -0.13776 -0.05512 0.02042 -0.04344 0.00000 115 6 H 1S 0.00437 -0.06558 -0.10230 0.03097 0.00000 116 2S 0.11409 0.32947 1.26108 -0.69534 0.00000 117 3S 0.48543 0.33836 -0.48115 0.22900 0.00000 118 4PX -0.04307 0.03003 -0.01137 -0.01485 0.00000 119 4PY 0.08360 -0.05560 -0.22043 -0.34080 0.00000 120 4PZ 0.00000 0.00000 0.00000 0.00000 -0.32917 66 67 68 69 70 (BU)--V (BG)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 1.47422 1.49315 1.55524 1.59596 1.70856 1 1 C 1S -0.00299 0.00000 -0.00740 -0.00756 -0.01789 2 2S -0.00480 0.00000 -0.01328 -0.01017 -0.04197 3 2PX 0.04708 0.00000 0.02705 0.04207 0.01937 4 2PY -0.04158 0.00000 -0.02404 -0.03121 -0.01141 5 2PZ 0.00000 0.07351 0.00000 0.00000 0.00000 6 3S -0.39781 0.00000 0.17746 -0.21029 0.49080 7 3PX 0.32649 0.00000 -0.15233 0.24660 -0.01060 8 3PY 0.19188 0.00000 -0.43153 0.04405 -0.28793 9 3PZ 0.00000 0.00924 0.00000 0.00000 0.00000 10 4S 8.22623 0.00000 -2.98594 4.15909 0.14951 11 4PX 2.41911 0.00000 -2.78622 0.69345 0.89988 12 4PY -1.67142 0.00000 -2.34151 -0.46851 1.16361 13 4PZ 0.00000 0.65742 0.00000 0.00000 0.00000 14 5S -7.41075 0.00000 0.55023 -3.46737 0.08208 15 5PX -0.97020 0.00000 0.24198 -0.32422 0.19539 16 5PY 1.39513 0.00000 0.17144 0.91778 -0.03426 17 5PZ 0.00000 -0.23611 0.00000 0.00000 0.00000 18 6D 0 -0.02422 0.00000 0.05077 -0.01484 0.02694 19 6D+1 0.00000 0.02838 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00036 0.00000 0.00000 0.00000 21 6D+2 -0.00540 0.00000 -0.00346 0.03746 0.03912 22 6D-2 0.02923 0.00000 -0.04216 -0.01401 0.02651 23 7D 0 -0.94687 0.00000 0.37269 -0.96744 0.36721 24 7D+1 0.00000 0.01292 0.00000 0.00000 0.00000 25 7D-1 0.00000 -0.47667 0.00000 0.00000 0.00000 26 7D+2 -0.36114 0.00000 0.57650 -0.03470 0.04699 27 7D-2 0.21671 0.00000 -0.54933 0.16628 0.24664 28 2 C 1S 0.00299 0.00000 -0.00740 0.00756 -0.01789 29 2S 0.00480 0.00000 -0.01328 0.01017 -0.04197 30 2PX 0.04708 0.00000 -0.02705 0.04207 -0.01937 31 2PY -0.04158 0.00000 0.02404 -0.03121 0.01141 32 2PZ 0.00000 -0.07351 0.00000 0.00000 0.00000 33 3S 0.39781 0.00000 0.17746 0.21029 0.49080 34 3PX 0.32649 0.00000 0.15233 0.24660 0.01060 35 3PY 0.19188 0.00000 0.43153 0.04405 0.28793 36 3PZ 0.00000 -0.00924 0.00000 0.00000 0.00000 37 4S -8.22623 0.00000 -2.98594 -4.15909 0.14951 38 4PX 2.41911 0.00000 2.78622 0.69345 -0.89988 39 4PY -1.67142 0.00000 2.34151 -0.46851 -1.16361 40 4PZ 0.00000 -0.65742 0.00000 0.00000 0.00000 41 5S 7.41075 0.00000 0.55023 3.46737 0.08208 42 5PX -0.97020 0.00000 -0.24198 -0.32422 -0.19539 43 5PY 1.39513 0.00000 -0.17144 0.91778 0.03426 44 5PZ 0.00000 0.23611 0.00000 0.00000 0.00000 45 6D 0 0.02422 0.00000 0.05077 0.01484 0.02694 46 6D+1 0.00000 0.02838 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00036 0.00000 0.00000 0.00000 48 6D+2 0.00540 0.00000 -0.00346 -0.03746 0.03912 49 6D-2 -0.02923 0.00000 -0.04216 0.01401 0.02651 50 7D 0 0.94687 0.00000 0.37269 0.96744 0.36721 51 7D+1 0.00000 0.01292 0.00000 0.00000 0.00000 52 7D-1 0.00000 -0.47667 0.00000 0.00000 0.00000 53 7D+2 0.36114 0.00000 0.57650 0.03470 0.04699 54 7D-2 -0.21671 0.00000 -0.54933 -0.16628 0.24664 55 3 O 1S 0.06845 0.00000 0.07340 -0.01115 -0.00346 56 2S 0.14009 0.00000 0.15083 -0.02197 -0.00814 57 2PX 0.02755 0.00000 0.02856 -0.01054 0.01775 58 2PY 0.03463 0.00000 0.01382 0.03860 -0.02290 59 2PZ 0.00000 -0.01833 0.00000 0.00000 0.00000 60 3S -1.21438 0.00000 -1.32876 0.14492 0.09170 61 3PX 0.17059 0.00000 0.15659 0.03068 0.06228 62 3PY 0.16668 0.00000 0.09309 0.16567 -0.03668 63 3PZ 0.00000 -0.07605 0.00000 0.00000 0.00000 64 4S 4.65676 0.00000 5.27791 1.29226 -0.66434 65 4PX 0.27911 0.00000 0.59357 0.29046 -0.14039 66 4PY 1.10622 0.00000 1.14040 0.39183 0.00557 67 4PZ 0.00000 0.04854 0.00000 0.00000 0.00000 68 5S -1.31688 0.00000 -0.08332 0.50382 -0.52966 69 5PX 0.02563 0.00000 0.26648 0.09946 -0.05958 70 5PY 0.09240 0.00000 0.09169 0.17677 -0.10909 71 5PZ 0.00000 -0.01780 0.00000 0.00000 0.00000 72 6D 0 0.00991 0.00000 0.00734 -0.00264 -0.00884 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 0.00666 0.00000 0.00458 0.00466 -0.00143 76 6D-2 -0.00670 0.00000 -0.01407 0.00071 -0.00540 77 7D 0 0.08767 0.00000 0.10705 -0.60111 -0.60972 78 7D+1 0.00000 -0.38509 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.21189 0.00000 0.00000 0.00000 80 7D+2 0.07011 0.00000 0.09946 0.10568 0.14786 81 7D-2 0.00260 0.00000 -0.03106 -0.23535 -0.29575 82 4 H 1S -0.02787 0.00000 -0.06012 -0.11161 0.09440 83 2S 0.59262 0.00000 -0.56250 0.96264 0.31292 84 3S -0.78785 0.00000 -0.75815 -0.57083 0.35738 85 4PX 0.03412 0.00000 0.11370 0.15371 0.06588 86 4PY 0.20536 0.00000 0.13196 0.10269 0.19394 87 4PZ 0.00000 0.59947 0.00000 0.00000 0.00000 88 5 O 1S -0.06845 0.00000 0.07340 0.01115 -0.00346 89 2S -0.14009 0.00000 0.15083 0.02197 -0.00814 90 2PX 0.02755 0.00000 -0.02856 -0.01054 -0.01775 91 2PY 0.03463 0.00000 -0.01382 0.03860 0.02290 92 2PZ 0.00000 0.01833 0.00000 0.00000 0.00000 93 3S 1.21438 0.00000 -1.32876 -0.14492 0.09170 94 3PX 0.17059 0.00000 -0.15659 0.03068 -0.06228 95 3PY 0.16668 0.00000 -0.09309 0.16567 0.03668 96 3PZ 0.00000 0.07605 0.00000 0.00000 0.00000 97 4S -4.65676 0.00000 5.27791 -1.29226 -0.66434 98 4PX 0.27911 0.00000 -0.59357 0.29046 0.14039 99 4PY 1.10622 0.00000 -1.14040 0.39183 -0.00557 100 4PZ 0.00000 -0.04854 0.00000 0.00000 0.00000 101 5S 1.31688 0.00000 -0.08332 -0.50382 -0.52966 102 5PX 0.02563 0.00000 -0.26648 0.09946 0.05958 103 5PY 0.09240 0.00000 -0.09169 0.17677 0.10909 104 5PZ 0.00000 0.01780 0.00000 0.00000 0.00000 105 6D 0 -0.00991 0.00000 0.00734 0.00264 -0.00884 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 -0.00666 0.00000 0.00458 -0.00466 -0.00143 109 6D-2 0.00670 0.00000 -0.01407 -0.00071 -0.00540 110 7D 0 -0.08767 0.00000 0.10705 0.60111 -0.60972 111 7D+1 0.00000 -0.38509 0.00000 0.00000 0.00000 112 7D-1 0.00000 0.21189 0.00000 0.00000 0.00000 113 7D+2 -0.07011 0.00000 0.09946 -0.10568 0.14786 114 7D-2 -0.00260 0.00000 -0.03106 0.23535 -0.29575 115 6 H 1S 0.02787 0.00000 -0.06012 0.11161 0.09440 116 2S -0.59262 0.00000 -0.56250 -0.96264 0.31292 117 3S 0.78785 0.00000 -0.75815 0.57083 0.35738 118 4PX 0.03412 0.00000 -0.11370 0.15371 -0.06588 119 4PY 0.20536 0.00000 -0.13196 0.10269 -0.19394 120 4PZ 0.00000 -0.59947 0.00000 0.00000 0.00000 71 72 73 74 75 (AU)--V (BG)--V (BG)--V (BU)--V (AG)--V Eigenvalues -- 1.80318 1.83175 1.89050 1.90076 2.02888 1 1 C 1S 0.00000 0.00000 0.00000 -0.00073 0.02410 2 2S 0.00000 0.00000 0.00000 0.00260 0.04780 3 2PX 0.00000 0.00000 0.00000 0.06026 0.29178 4 2PY 0.00000 0.00000 0.00000 0.18491 -0.02309 5 2PZ -0.18102 0.07902 0.11489 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.18308 -0.24235 7 3PX 0.00000 0.00000 0.00000 -0.06513 -0.05249 8 3PY 0.00000 0.00000 0.00000 -0.00951 -0.20427 9 3PZ -0.15335 0.07683 0.13480 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.66965 -1.11880 11 4PX 0.00000 0.00000 0.00000 0.05146 0.44188 12 4PY 0.00000 0.00000 0.00000 -0.56361 -0.43887 13 4PZ -0.35439 0.42806 0.13850 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 1.28735 -0.22203 15 5PX 0.00000 0.00000 0.00000 0.14791 0.79968 16 5PY 0.00000 0.00000 0.00000 -0.29657 0.34949 17 5PZ 0.07235 -0.11024 -0.05621 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00852 -0.07860 19 6D+1 0.02963 -0.02509 -0.04066 0.00000 0.00000 20 6D-1 0.02273 -0.03699 -0.05918 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 -0.02010 0.02682 22 6D-2 0.00000 0.00000 0.00000 0.02477 -0.00650 23 7D 0 0.00000 0.00000 0.00000 -0.19583 0.16655 24 7D+1 0.21601 0.68601 -0.08139 0.00000 0.00000 25 7D-1 -0.31256 -0.18431 0.87252 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 -0.41166 0.99953 27 7D-2 0.00000 0.00000 0.00000 0.20702 -0.76939 28 2 C 1S 0.00000 0.00000 0.00000 0.00073 0.02410 29 2S 0.00000 0.00000 0.00000 -0.00260 0.04780 30 2PX 0.00000 0.00000 0.00000 0.06026 -0.29178 31 2PY 0.00000 0.00000 0.00000 0.18491 0.02309 32 2PZ -0.18102 -0.07902 -0.11489 0.00000 0.00000 33 3S 0.00000 0.00000 0.00000 0.18308 -0.24235 34 3PX 0.00000 0.00000 0.00000 -0.06513 0.05249 35 3PY 0.00000 0.00000 0.00000 -0.00951 0.20427 36 3PZ -0.15335 -0.07683 -0.13480 0.00000 0.00000 37 4S 0.00000 0.00000 0.00000 -0.66965 -1.11880 38 4PX 0.00000 0.00000 0.00000 0.05146 -0.44188 39 4PY 0.00000 0.00000 0.00000 -0.56361 0.43887 40 4PZ -0.35439 -0.42806 -0.13850 0.00000 0.00000 41 5S 0.00000 0.00000 0.00000 -1.28735 -0.22203 42 5PX 0.00000 0.00000 0.00000 0.14791 -0.79968 43 5PY 0.00000 0.00000 0.00000 -0.29657 -0.34949 44 5PZ 0.07235 0.11024 0.05621 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.00000 -0.00852 -0.07860 46 6D+1 -0.02963 -0.02509 -0.04066 0.00000 0.00000 47 6D-1 -0.02273 -0.03699 -0.05918 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.02010 0.02682 49 6D-2 0.00000 0.00000 0.00000 -0.02477 -0.00650 50 7D 0 0.00000 0.00000 0.00000 0.19583 0.16655 51 7D+1 -0.21601 0.68601 -0.08139 0.00000 0.00000 52 7D-1 0.31256 -0.18431 0.87252 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.41166 0.99953 54 7D-2 0.00000 0.00000 0.00000 -0.20702 -0.76939 55 3 O 1S 0.00000 0.00000 0.00000 -0.03060 -0.00274 56 2S 0.00000 0.00000 0.00000 -0.06184 -0.00815 57 2PX 0.00000 0.00000 0.00000 -0.00908 0.02115 58 2PY 0.00000 0.00000 0.00000 0.07587 -0.00156 59 2PZ -0.02809 -0.03138 -0.03753 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.53974 0.10206 61 3PX 0.00000 0.00000 0.00000 0.00157 0.10824 62 3PY 0.00000 0.00000 0.00000 0.17177 0.11975 63 3PZ -0.06185 -0.05533 -0.05529 0.00000 0.00000 64 4S 0.00000 0.00000 0.00000 -0.55293 1.25207 65 4PX 0.00000 0.00000 0.00000 0.20916 0.55822 66 4PY 0.00000 0.00000 0.00000 -0.52154 0.08058 67 4PZ 0.35877 0.38616 0.66476 0.00000 0.00000 68 5S 0.00000 0.00000 0.00000 0.07954 -0.49921 69 5PX 0.00000 0.00000 0.00000 -0.10209 0.07408 70 5PY 0.00000 0.00000 0.00000 0.12644 -0.04434 71 5PZ -0.00054 -0.02742 -0.04625 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00304 -0.00174 73 6D+1 0.00938 -0.00372 0.00943 0.00000 0.00000 74 6D-1 0.00452 0.01027 0.00830 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.01074 0.00188 76 6D-2 0.00000 0.00000 0.00000 0.00767 0.00197 77 7D 0 0.00000 0.00000 0.00000 0.08626 0.04616 78 7D+1 0.56237 -0.22207 0.67246 0.00000 0.00000 79 7D-1 0.26917 0.61462 0.50719 0.00000 0.00000 80 7D+2 0.00000 0.00000 0.00000 0.47397 0.39851 81 7D-2 0.00000 0.00000 0.00000 0.35601 0.31073 82 4 H 1S 0.00000 0.00000 0.00000 0.16358 0.54322 83 2S 0.00000 0.00000 0.00000 -0.28184 -1.16534 84 3S 0.00000 0.00000 0.00000 0.28887 1.63603 85 4PX 0.00000 0.00000 0.00000 -0.01365 -0.36823 86 4PY 0.00000 0.00000 0.00000 0.46035 0.35230 87 4PZ 0.55378 -0.55257 0.26901 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 0.00000 0.03060 -0.00274 89 2S 0.00000 0.00000 0.00000 0.06184 -0.00815 90 2PX 0.00000 0.00000 0.00000 -0.00908 -0.02115 91 2PY 0.00000 0.00000 0.00000 0.07587 0.00156 92 2PZ -0.02809 0.03138 0.03753 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 -0.53974 0.10206 94 3PX 0.00000 0.00000 0.00000 0.00157 -0.10824 95 3PY 0.00000 0.00000 0.00000 0.17177 -0.11975 96 3PZ -0.06185 0.05533 0.05529 0.00000 0.00000 97 4S 0.00000 0.00000 0.00000 0.55293 1.25207 98 4PX 0.00000 0.00000 0.00000 0.20916 -0.55822 99 4PY 0.00000 0.00000 0.00000 -0.52154 -0.08058 100 4PZ 0.35877 -0.38616 -0.66476 0.00000 0.00000 101 5S 0.00000 0.00000 0.00000 -0.07954 -0.49921 102 5PX 0.00000 0.00000 0.00000 -0.10209 -0.07408 103 5PY 0.00000 0.00000 0.00000 0.12644 0.04434 104 5PZ -0.00054 0.02742 0.04625 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00000 -0.00304 -0.00174 106 6D+1 -0.00938 -0.00372 0.00943 0.00000 0.00000 107 6D-1 -0.00452 0.01027 0.00830 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00000 -0.01074 0.00188 109 6D-2 0.00000 0.00000 0.00000 -0.00767 0.00197 110 7D 0 0.00000 0.00000 0.00000 -0.08626 0.04616 111 7D+1 -0.56237 -0.22207 0.67246 0.00000 0.00000 112 7D-1 -0.26917 0.61462 0.50719 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.00000 -0.47397 0.39851 114 7D-2 0.00000 0.00000 0.00000 -0.35601 0.31073 115 6 H 1S 0.00000 0.00000 0.00000 -0.16358 0.54322 116 2S 0.00000 0.00000 0.00000 0.28184 -1.16534 117 3S 0.00000 0.00000 0.00000 -0.28887 1.63603 118 4PX 0.00000 0.00000 0.00000 -0.01365 0.36823 119 4PY 0.00000 0.00000 0.00000 0.46035 -0.35230 120 4PZ 0.55378 0.55257 -0.26901 0.00000 0.00000 76 77 78 79 80 (AU)--V (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 2.16397 2.17831 2.39016 2.43324 2.47747 1 1 C 1S 0.00000 -0.01266 0.01617 -0.03071 0.03056 2 2S 0.00000 -0.01981 0.04051 -0.08754 0.09485 3 2PX 0.00000 -0.31506 -0.07230 -0.14723 -0.06247 4 2PY 0.00000 -0.03977 -0.06156 0.00246 -0.18532 5 2PZ 0.14755 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.02963 -0.46745 1.03104 -1.24823 7 3PX 0.00000 0.05100 0.18236 1.35295 -1.06693 8 3PY 0.00000 -0.37459 0.85474 1.48184 -1.17511 9 3PZ 0.09709 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 1.05442 -0.03224 4.88886 -3.79295 11 4PX 0.00000 -0.31615 0.33295 1.57523 -1.53442 12 4PY 0.00000 -0.62445 0.01149 2.26505 -2.05468 13 4PZ 0.30558 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.63706 0.08634 3.46657 -0.23372 15 5PX 0.00000 -0.19608 -0.08054 0.37597 -0.26718 16 5PY 0.00000 -0.12225 -0.31464 -0.50584 -0.33278 17 5PZ -0.10872 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.02579 0.00496 0.02552 0.05825 19 6D+1 -0.01244 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.04720 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.03807 0.09138 0.00425 -0.02029 22 6D-2 0.00000 0.03137 0.01589 -0.06115 0.01621 23 7D 0 0.00000 -0.23593 -0.02643 -0.46789 0.33480 24 7D+1 1.06126 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.71095 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 -0.35882 -1.21053 -0.16840 1.17054 27 7D-2 0.00000 -0.87180 -0.99187 1.03617 -1.31859 28 2 C 1S 0.00000 0.01266 0.01617 0.03071 0.03056 29 2S 0.00000 0.01981 0.04051 0.08754 0.09485 30 2PX 0.00000 -0.31506 0.07230 -0.14723 0.06247 31 2PY 0.00000 -0.03977 0.06156 0.00246 0.18532 32 2PZ 0.14755 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 -0.02963 -0.46745 -1.03104 -1.24823 34 3PX 0.00000 0.05100 -0.18236 1.35295 1.06693 35 3PY 0.00000 -0.37459 -0.85474 1.48184 1.17511 36 3PZ 0.09709 0.00000 0.00000 0.00000 0.00000 37 4S 0.00000 -1.05442 -0.03224 -4.88886 -3.79295 38 4PX 0.00000 -0.31615 -0.33295 1.57523 1.53442 39 4PY 0.00000 -0.62445 -0.01149 2.26505 2.05468 40 4PZ 0.30558 0.00000 0.00000 0.00000 0.00000 41 5S 0.00000 -0.63706 0.08634 -3.46657 -0.23372 42 5PX 0.00000 -0.19608 0.08054 0.37597 0.26718 43 5PY 0.00000 -0.12225 0.31464 -0.50584 0.33278 44 5PZ -0.10872 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00000 -0.02579 0.00496 -0.02552 0.05825 46 6D+1 0.01244 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.04720 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.03807 0.09138 -0.00425 -0.02029 49 6D-2 0.00000 -0.03137 0.01589 0.06115 0.01621 50 7D 0 0.00000 0.23593 -0.02643 0.46789 0.33480 51 7D+1 -1.06126 0.00000 0.00000 0.00000 0.00000 52 7D-1 -0.71095 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.35882 -1.21053 0.16840 1.17054 54 7D-2 0.00000 0.87180 -0.99187 -1.03617 -1.31859 55 3 O 1S 0.00000 0.01031 -0.01182 0.01925 0.01208 56 2S 0.00000 0.02059 -0.02517 0.04374 0.02993 57 2PX 0.00000 -0.00221 0.00866 0.01003 0.07415 58 2PY 0.00000 -0.02527 0.00917 0.02870 0.05638 59 2PZ -0.00186 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 -0.17555 0.29949 -0.65801 -0.50452 61 3PX 0.00000 -0.03365 0.01241 0.07653 0.14798 62 3PY 0.00000 -0.05949 0.01551 0.12933 0.10411 63 3PZ 0.00927 0.00000 0.00000 0.00000 0.00000 64 4S 0.00000 -0.37037 -0.59136 5.20373 5.06515 65 4PX 0.00000 0.22418 -1.14568 1.44421 1.60370 66 4PY 0.00000 -0.41600 0.17197 2.76084 2.35464 67 4PZ -0.92834 0.00000 0.00000 0.00000 0.00000 68 5S 0.00000 -0.37073 0.01300 2.88543 1.66670 69 5PX 0.00000 -0.04531 0.31198 0.20467 0.22875 70 5PY 0.00000 -0.05453 -0.20995 0.49301 0.03701 71 5PZ 0.19052 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00000 -0.00424 0.00476 -0.00491 -0.00336 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 -0.00398 -0.00688 76 6D-2 0.00000 -0.00186 -0.00989 0.00768 0.00246 77 7D 0 0.00000 -0.07487 0.20242 -0.54866 -0.51776 78 7D+1 -0.26286 0.00000 0.00000 0.00000 0.00000 79 7D-1 -0.74208 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.54286 -0.61971 -0.58036 -0.42923 81 7D-2 0.00000 -0.09970 -0.45644 0.83573 1.00554 82 4 H 1S 0.00000 0.56390 -0.09512 0.47650 -0.05583 83 2S 0.00000 -0.71032 1.29191 -1.04029 -0.82643 84 3S 0.00000 1.23087 -0.31618 0.57334 -0.28098 85 4PX 0.00000 -0.28581 -0.37318 0.23900 0.37094 86 4PY 0.00000 -0.48398 0.76862 0.04597 0.30373 87 4PZ 0.67624 0.00000 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 -0.01031 -0.01182 -0.01925 0.01208 89 2S 0.00000 -0.02059 -0.02517 -0.04374 0.02993 90 2PX 0.00000 -0.00221 -0.00866 0.01003 -0.07415 91 2PY 0.00000 -0.02527 -0.00917 0.02870 -0.05638 92 2PZ -0.00186 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.17555 0.29949 0.65801 -0.50452 94 3PX 0.00000 -0.03365 -0.01241 0.07653 -0.14798 95 3PY 0.00000 -0.05949 -0.01551 0.12933 -0.10411 96 3PZ 0.00927 0.00000 0.00000 0.00000 0.00000 97 4S 0.00000 0.37037 -0.59136 -5.20373 5.06515 98 4PX 0.00000 0.22418 1.14568 1.44421 -1.60370 99 4PY 0.00000 -0.41600 -0.17197 2.76084 -2.35464 100 4PZ -0.92834 0.00000 0.00000 0.00000 0.00000 101 5S 0.00000 0.37073 0.01300 -2.88543 1.66670 102 5PX 0.00000 -0.04531 -0.31198 0.20467 -0.22875 103 5PY 0.00000 -0.05453 0.20995 0.49301 -0.03701 104 5PZ 0.19052 0.00000 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00424 0.00476 0.00491 -0.00336 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 0.00398 -0.00688 109 6D-2 0.00000 0.00186 -0.00989 -0.00768 0.00246 110 7D 0 0.00000 0.07487 0.20242 0.54866 -0.51776 111 7D+1 0.26286 0.00000 0.00000 0.00000 0.00000 112 7D-1 0.74208 0.00000 0.00000 0.00000 0.00000 113 7D+2 0.00000 -0.54286 -0.61971 0.58036 -0.42923 114 7D-2 0.00000 0.09970 -0.45644 -0.83573 1.00554 115 6 H 1S 0.00000 -0.56390 -0.09512 -0.47650 -0.05583 116 2S 0.00000 0.71032 1.29191 1.04029 -0.82643 117 3S 0.00000 -1.23087 -0.31618 -0.57334 -0.28098 118 4PX 0.00000 -0.28581 0.37318 0.23900 -0.37094 119 4PY 0.00000 -0.48398 -0.76862 0.04597 -0.30373 120 4PZ 0.67624 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 (BU)--V (AG)--V (AU)--V (BU)--V (BG)--V Eigenvalues -- 2.52417 2.65620 2.66655 2.68646 2.77324 1 1 C 1S 0.03252 0.01494 0.00000 -0.03262 0.00000 2 2S 0.06455 0.06193 0.00000 -0.09480 0.00000 3 2PX 0.13504 0.28702 0.00000 0.20758 0.00000 4 2PY -0.01084 -0.30627 0.00000 -0.02959 0.00000 5 2PZ 0.00000 0.00000 -0.90372 0.00000 -0.92773 6 3S 0.14720 -0.69666 0.00000 1.09759 0.00000 7 3PX 0.77602 0.26881 0.00000 -0.42262 0.00000 8 3PY -0.38175 0.33273 0.00000 0.51882 0.00000 9 3PZ 0.00000 0.00000 1.24971 0.00000 1.26106 10 4S -5.90070 -1.25376 0.00000 3.23154 0.00000 11 4PX -0.11366 0.76208 0.00000 0.44897 0.00000 12 4PY -0.13546 -0.28113 0.00000 -0.22391 0.00000 13 4PZ 0.00000 0.00000 -0.37206 0.00000 -0.58367 14 5S 5.94618 0.10569 0.00000 -2.60306 0.00000 15 5PX 0.77412 -0.33446 0.00000 -0.02931 0.00000 16 5PY -1.59554 -0.41881 0.00000 0.68290 0.00000 17 5PZ 0.00000 0.00000 0.04126 0.00000 0.27869 18 6D 0 0.00325 0.13377 0.00000 0.00284 0.00000 19 6D+1 0.00000 0.00000 0.00250 0.00000 -0.12041 20 6D-1 0.00000 0.00000 -0.12454 0.00000 -0.03896 21 6D+2 0.15506 0.15383 0.00000 -0.01670 0.00000 22 6D-2 0.00258 0.15452 0.00000 0.00231 0.00000 23 7D 0 1.26808 0.16332 0.00000 -0.32052 0.00000 24 7D+1 0.00000 0.00000 0.17798 0.00000 0.14901 25 7D-1 0.00000 0.00000 0.40364 0.00000 -0.03270 26 7D+2 -1.69810 -1.87099 0.00000 -0.51790 0.00000 27 7D-2 -1.27793 0.64575 0.00000 -0.59055 0.00000 28 2 C 1S -0.03252 0.01494 0.00000 0.03262 0.00000 29 2S -0.06455 0.06193 0.00000 0.09480 0.00000 30 2PX 0.13504 -0.28702 0.00000 0.20758 0.00000 31 2PY -0.01084 0.30627 0.00000 -0.02959 0.00000 32 2PZ 0.00000 0.00000 -0.90372 0.00000 0.92773 33 3S -0.14720 -0.69666 0.00000 -1.09759 0.00000 34 3PX 0.77602 -0.26881 0.00000 -0.42262 0.00000 35 3PY -0.38175 -0.33273 0.00000 0.51882 0.00000 36 3PZ 0.00000 0.00000 1.24971 0.00000 -1.26106 37 4S 5.90070 -1.25376 0.00000 -3.23154 0.00000 38 4PX -0.11366 -0.76208 0.00000 0.44897 0.00000 39 4PY -0.13546 0.28113 0.00000 -0.22391 0.00000 40 4PZ 0.00000 0.00000 -0.37206 0.00000 0.58367 41 5S -5.94618 0.10569 0.00000 2.60306 0.00000 42 5PX 0.77412 0.33446 0.00000 -0.02931 0.00000 43 5PY -1.59554 0.41881 0.00000 0.68290 0.00000 44 5PZ 0.00000 0.00000 0.04126 0.00000 -0.27869 45 6D 0 -0.00325 0.13377 0.00000 -0.00284 0.00000 46 6D+1 0.00000 0.00000 -0.00250 0.00000 -0.12041 47 6D-1 0.00000 0.00000 0.12454 0.00000 -0.03896 48 6D+2 -0.15506 0.15383 0.00000 0.01670 0.00000 49 6D-2 -0.00258 0.15452 0.00000 -0.00231 0.00000 50 7D 0 -1.26808 0.16332 0.00000 0.32052 0.00000 51 7D+1 0.00000 0.00000 -0.17798 0.00000 0.14901 52 7D-1 0.00000 0.00000 -0.40364 0.00000 -0.03270 53 7D+2 1.69810 -1.87099 0.00000 0.51790 0.00000 54 7D-2 1.27793 0.64575 0.00000 0.59055 0.00000 55 3 O 1S 0.00647 0.01469 0.00000 0.01519 0.00000 56 2S 0.01106 0.03461 0.00000 0.03557 0.00000 57 2PX -0.02242 -0.01703 0.00000 0.05384 0.00000 58 2PY -0.06500 0.01678 0.00000 0.00537 0.00000 59 2PZ 0.00000 0.00000 -0.00241 0.00000 0.00253 60 3S -0.03538 -0.42112 0.00000 -0.47794 0.00000 61 3PX -0.02151 -0.18676 0.00000 -0.06314 0.00000 62 3PY -0.15273 -0.12136 0.00000 -0.06526 0.00000 63 3PZ 0.00000 0.00000 -0.01810 0.00000 0.01732 64 4S -2.29533 -0.26377 0.00000 1.61681 0.00000 65 4PX 0.37029 -0.33208 0.00000 1.20722 0.00000 66 4PY -1.27999 0.42015 0.00000 0.65079 0.00000 67 4PZ 0.00000 0.00000 -0.43321 0.00000 0.12867 68 5S -0.58987 0.59047 0.00000 0.62064 0.00000 69 5PX -0.53903 0.35446 0.00000 -0.15862 0.00000 70 5PY 0.01553 -0.13837 0.00000 0.13958 0.00000 71 5PZ 0.00000 0.00000 0.20056 0.00000 -0.05435 72 6D 0 -0.00400 -0.00336 0.00000 -0.00568 0.00000 73 6D+1 0.00000 0.00000 -0.00765 0.00000 -0.00376 74 6D-1 0.00000 0.00000 0.00152 0.00000 0.00482 75 6D+2 0.00802 0.00069 0.00000 0.00761 0.00000 76 6D-2 0.00904 -0.00029 0.00000 0.00844 0.00000 77 7D 0 0.15593 -0.21323 0.00000 -0.32476 0.00000 78 7D+1 0.00000 0.00000 -0.23726 0.00000 0.05048 79 7D-1 0.00000 0.00000 -0.24221 0.00000 0.19042 80 7D+2 0.47200 -0.20363 0.00000 0.32185 0.00000 81 7D-2 0.20570 -0.05067 0.00000 0.60691 0.00000 82 4 H 1S 0.08213 -0.50964 0.00000 -0.73435 0.00000 83 2S -3.44230 3.03486 0.00000 1.73795 0.00000 84 3S 0.47758 -0.67246 0.00000 -0.89612 0.00000 85 4PX 1.23719 -0.95079 0.00000 -0.52770 0.00000 86 4PY -0.47313 -0.34883 0.00000 -0.41143 0.00000 87 4PZ 0.00000 0.00000 -0.03258 0.00000 0.07009 88 5 O 1S -0.00647 0.01469 0.00000 -0.01519 0.00000 89 2S -0.01106 0.03461 0.00000 -0.03557 0.00000 90 2PX -0.02242 0.01703 0.00000 0.05384 0.00000 91 2PY -0.06500 -0.01678 0.00000 0.00537 0.00000 92 2PZ 0.00000 0.00000 -0.00241 0.00000 -0.00253 93 3S 0.03538 -0.42112 0.00000 0.47794 0.00000 94 3PX -0.02151 0.18676 0.00000 -0.06314 0.00000 95 3PY -0.15273 0.12136 0.00000 -0.06526 0.00000 96 3PZ 0.00000 0.00000 -0.01810 0.00000 -0.01732 97 4S 2.29533 -0.26377 0.00000 -1.61681 0.00000 98 4PX 0.37029 0.33208 0.00000 1.20722 0.00000 99 4PY -1.27999 -0.42015 0.00000 0.65079 0.00000 100 4PZ 0.00000 0.00000 -0.43321 0.00000 -0.12867 101 5S 0.58987 0.59047 0.00000 -0.62064 0.00000 102 5PX -0.53903 -0.35446 0.00000 -0.15862 0.00000 103 5PY 0.01553 0.13837 0.00000 0.13958 0.00000 104 5PZ 0.00000 0.00000 0.20056 0.00000 0.05435 105 6D 0 0.00400 -0.00336 0.00000 0.00568 0.00000 106 6D+1 0.00000 0.00000 0.00765 0.00000 -0.00376 107 6D-1 0.00000 0.00000 -0.00152 0.00000 0.00482 108 6D+2 -0.00802 0.00069 0.00000 -0.00761 0.00000 109 6D-2 -0.00904 -0.00029 0.00000 -0.00844 0.00000 110 7D 0 -0.15593 -0.21323 0.00000 0.32476 0.00000 111 7D+1 0.00000 0.00000 0.23726 0.00000 0.05048 112 7D-1 0.00000 0.00000 0.24221 0.00000 0.19042 113 7D+2 -0.47200 -0.20363 0.00000 -0.32185 0.00000 114 7D-2 -0.20570 -0.05067 0.00000 -0.60691 0.00000 115 6 H 1S -0.08213 -0.50964 0.00000 0.73435 0.00000 116 2S 3.44230 3.03486 0.00000 -1.73795 0.00000 117 3S -0.47758 -0.67246 0.00000 0.89612 0.00000 118 4PX 1.23719 0.95079 0.00000 -0.52770 0.00000 119 4PY -0.47313 0.34883 0.00000 -0.41143 0.00000 120 4PZ 0.00000 0.00000 -0.03258 0.00000 -0.07009 86 87 88 89 90 (AG)--V (AG)--V (AU)--V (AG)--V (BG)--V Eigenvalues -- 2.87809 2.96207 3.18451 3.24117 3.24627 1 1 C 1S -0.02875 -0.03121 0.00000 0.02142 0.00000 2 2S -0.06726 -0.06513 0.00000 0.05052 0.00000 3 2PX -0.02474 0.28901 0.00000 0.00058 0.00000 4 2PY -0.35277 -0.51648 0.00000 0.61918 0.00000 5 2PZ 0.00000 0.00000 0.08965 0.00000 -0.15826 6 3S 0.73860 0.33083 0.00000 -0.52525 0.00000 7 3PX 0.38142 -0.75345 0.00000 -0.26320 0.00000 8 3PY 0.60243 1.32613 0.00000 -0.89849 0.00000 9 3PZ 0.00000 0.00000 -0.08851 0.00000 0.29143 10 4S 1.54886 2.27250 0.00000 -1.86483 0.00000 11 4PX 2.47521 0.08595 0.00000 -0.38561 0.00000 12 4PY 1.16284 0.13773 0.00000 -0.84123 0.00000 13 4PZ 0.00000 0.00000 0.09146 0.00000 -0.27846 14 5S 0.20953 -0.06940 0.00000 -0.00829 0.00000 15 5PX 0.27050 0.36108 0.00000 0.07639 0.00000 16 5PY 0.57018 0.09791 0.00000 -0.05944 0.00000 17 5PZ 0.00000 0.00000 -0.01693 0.00000 -0.09323 18 6D 0 0.14835 0.26925 0.00000 0.47714 0.00000 19 6D+1 0.00000 0.00000 0.65386 0.00000 0.74609 20 6D-1 0.00000 0.00000 -0.47697 0.00000 0.26638 21 6D+2 -0.00224 0.11622 0.00000 0.18647 0.00000 22 6D-2 0.00991 0.22433 0.00000 0.44094 0.00000 23 7D 0 -0.34775 -0.69528 0.00000 -0.11732 0.00000 24 7D+1 0.00000 0.00000 -0.45047 0.00000 -0.32967 25 7D-1 0.00000 0.00000 0.16934 0.00000 0.02803 26 7D+2 2.46721 -0.96220 0.00000 0.47378 0.00000 27 7D-2 -0.81897 0.17843 0.00000 -1.19756 0.00000 28 2 C 1S -0.02875 -0.03121 0.00000 0.02142 0.00000 29 2S -0.06726 -0.06513 0.00000 0.05052 0.00000 30 2PX 0.02474 -0.28901 0.00000 -0.00058 0.00000 31 2PY 0.35277 0.51648 0.00000 -0.61918 0.00000 32 2PZ 0.00000 0.00000 0.08965 0.00000 0.15826 33 3S 0.73860 0.33083 0.00000 -0.52525 0.00000 34 3PX -0.38142 0.75345 0.00000 0.26320 0.00000 35 3PY -0.60243 -1.32613 0.00000 0.89849 0.00000 36 3PZ 0.00000 0.00000 -0.08851 0.00000 -0.29143 37 4S 1.54886 2.27250 0.00000 -1.86483 0.00000 38 4PX -2.47521 -0.08595 0.00000 0.38561 0.00000 39 4PY -1.16284 -0.13773 0.00000 0.84123 0.00000 40 4PZ 0.00000 0.00000 0.09146 0.00000 0.27846 41 5S 0.20953 -0.06940 0.00000 -0.00829 0.00000 42 5PX -0.27050 -0.36108 0.00000 -0.07639 0.00000 43 5PY -0.57018 -0.09791 0.00000 0.05944 0.00000 44 5PZ 0.00000 0.00000 -0.01693 0.00000 0.09323 45 6D 0 0.14835 0.26925 0.00000 0.47714 0.00000 46 6D+1 0.00000 0.00000 -0.65386 0.00000 0.74609 47 6D-1 0.00000 0.00000 0.47697 0.00000 0.26638 48 6D+2 -0.00224 0.11622 0.00000 0.18647 0.00000 49 6D-2 0.00991 0.22433 0.00000 0.44094 0.00000 50 7D 0 -0.34775 -0.69528 0.00000 -0.11732 0.00000 51 7D+1 0.00000 0.00000 0.45047 0.00000 -0.32967 52 7D-1 0.00000 0.00000 -0.16934 0.00000 0.02803 53 7D+2 2.46721 -0.96220 0.00000 0.47378 0.00000 54 7D-2 -0.81897 0.17843 0.00000 -1.19756 0.00000 55 3 O 1S -0.03026 -0.00094 0.00000 -0.00889 0.00000 56 2S -0.06539 -0.00267 0.00000 -0.01979 0.00000 57 2PX 0.08079 -0.06890 0.00000 0.06656 0.00000 58 2PY -0.01897 -0.00853 0.00000 0.01504 0.00000 59 2PZ 0.00000 0.00000 0.00640 0.00000 0.08564 60 3S 0.82664 0.10729 0.00000 0.15708 0.00000 61 3PX 0.09344 -0.09649 0.00000 0.09815 0.00000 62 3PY 0.09798 -0.06203 0.00000 0.20418 0.00000 63 3PZ 0.00000 0.00000 -0.00453 0.00000 -0.07171 64 4S -1.84390 -1.92043 0.00000 1.91603 0.00000 65 4PX 0.53092 -1.07648 0.00000 0.54937 0.00000 66 4PY -1.61726 -0.70367 0.00000 0.63145 0.00000 67 4PZ 0.00000 0.00000 0.08806 0.00000 0.07953 68 5S -1.29665 -0.77786 0.00000 0.62587 0.00000 69 5PX -0.34195 0.09043 0.00000 0.13447 0.00000 70 5PY 0.18591 -0.22198 0.00000 0.18789 0.00000 71 5PZ 0.00000 0.00000 -0.04966 0.00000 -0.14680 72 6D 0 0.00689 0.01246 0.00000 0.01254 0.00000 73 6D+1 0.00000 0.00000 -0.00548 0.00000 -0.00195 74 6D-1 0.00000 0.00000 0.00634 0.00000 -0.00976 75 6D+2 0.01682 -0.00395 0.00000 -0.00707 0.00000 76 6D-2 -0.00088 0.00204 0.00000 0.00115 0.00000 77 7D 0 0.26630 0.25842 0.00000 0.05134 0.00000 78 7D+1 0.00000 0.00000 -0.01348 0.00000 0.15587 79 7D-1 0.00000 0.00000 0.08935 0.00000 0.18651 80 7D+2 0.70979 -0.25238 0.00000 0.07711 0.00000 81 7D-2 0.13753 -0.30845 0.00000 0.20083 0.00000 82 4 H 1S -0.65344 0.60511 0.00000 -0.03836 0.00000 83 2S -0.47417 -1.54541 0.00000 -0.18680 0.00000 84 3S 0.80938 0.64117 0.00000 -0.02270 0.00000 85 4PX 0.34384 0.53115 0.00000 0.02184 0.00000 86 4PY 0.41330 -0.02963 0.00000 0.18883 0.00000 87 4PZ 0.00000 0.00000 -0.07562 0.00000 -0.00447 88 5 O 1S -0.03026 -0.00094 0.00000 -0.00889 0.00000 89 2S -0.06539 -0.00267 0.00000 -0.01979 0.00000 90 2PX -0.08079 0.06890 0.00000 -0.06656 0.00000 91 2PY 0.01897 0.00853 0.00000 -0.01504 0.00000 92 2PZ 0.00000 0.00000 0.00640 0.00000 -0.08564 93 3S 0.82664 0.10729 0.00000 0.15708 0.00000 94 3PX -0.09344 0.09649 0.00000 -0.09815 0.00000 95 3PY -0.09798 0.06203 0.00000 -0.20418 0.00000 96 3PZ 0.00000 0.00000 -0.00453 0.00000 0.07171 97 4S -1.84390 -1.92043 0.00000 1.91603 0.00000 98 4PX -0.53092 1.07648 0.00000 -0.54937 0.00000 99 4PY 1.61726 0.70367 0.00000 -0.63145 0.00000 100 4PZ 0.00000 0.00000 0.08806 0.00000 -0.07953 101 5S -1.29665 -0.77786 0.00000 0.62587 0.00000 102 5PX 0.34195 -0.09043 0.00000 -0.13447 0.00000 103 5PY -0.18591 0.22198 0.00000 -0.18789 0.00000 104 5PZ 0.00000 0.00000 -0.04966 0.00000 0.14680 105 6D 0 0.00689 0.01246 0.00000 0.01254 0.00000 106 6D+1 0.00000 0.00000 0.00548 0.00000 -0.00195 107 6D-1 0.00000 0.00000 -0.00634 0.00000 -0.00976 108 6D+2 0.01682 -0.00395 0.00000 -0.00707 0.00000 109 6D-2 -0.00088 0.00204 0.00000 0.00115 0.00000 110 7D 0 0.26630 0.25842 0.00000 0.05134 0.00000 111 7D+1 0.00000 0.00000 0.01348 0.00000 0.15587 112 7D-1 0.00000 0.00000 -0.08935 0.00000 0.18651 113 7D+2 0.70979 -0.25238 0.00000 0.07711 0.00000 114 7D-2 0.13753 -0.30845 0.00000 0.20083 0.00000 115 6 H 1S -0.65344 0.60511 0.00000 -0.03836 0.00000 116 2S -0.47417 -1.54541 0.00000 -0.18680 0.00000 117 3S 0.80938 0.64117 0.00000 -0.02270 0.00000 118 4PX -0.34384 -0.53115 0.00000 -0.02184 0.00000 119 4PY -0.41330 0.02963 0.00000 -0.18883 0.00000 120 4PZ 0.00000 0.00000 -0.07562 0.00000 0.00447 91 92 93 94 95 (BU)--V (AG)--V (AU)--V (BG)--V (BU)--V Eigenvalues -- 3.29981 3.30049 3.32177 3.37270 3.48799 1 1 C 1S -0.00992 -0.00175 0.00000 0.00000 -0.00694 2 2S -0.02153 0.00485 0.00000 0.00000 -0.02001 3 2PX -0.80663 -0.74657 0.00000 0.00000 -0.06408 4 2PY -0.11066 -0.23063 0.00000 0.00000 0.73453 5 2PZ 0.00000 0.00000 -0.10465 0.00810 0.00000 6 3S 0.17097 -0.10937 0.00000 0.00000 0.00539 7 3PX 1.75751 1.45012 0.00000 0.00000 0.26133 8 3PY 0.20742 0.68956 0.00000 0.00000 -1.92783 9 3PZ 0.00000 0.00000 0.17311 0.07465 0.00000 10 4S 2.39360 0.34209 0.00000 0.00000 4.56062 11 4PX 0.60881 -1.25960 0.00000 0.00000 1.14837 12 4PY 0.09442 -0.47553 0.00000 0.00000 -3.20580 13 4PZ 0.00000 0.00000 -0.13901 0.50533 0.00000 14 5S -0.68626 -0.10566 0.00000 0.00000 -2.75918 15 5PX -0.09373 -0.37040 0.00000 0.00000 -0.29987 16 5PY 0.23038 -0.06921 0.00000 0.00000 0.73746 17 5PZ 0.00000 0.00000 0.00521 -0.09805 0.00000 18 6D 0 -0.12721 -0.05553 0.00000 0.00000 0.35636 19 6D+1 0.00000 0.00000 0.48802 -0.28143 0.00000 20 6D-1 0.00000 0.00000 0.65952 0.77625 0.00000 21 6D+2 0.42247 0.49661 0.00000 0.00000 0.17790 22 6D-2 -0.02336 0.12565 0.00000 0.00000 0.43882 23 7D 0 -0.04341 -0.06598 0.00000 0.00000 -0.57300 24 7D+1 0.00000 0.00000 -0.35773 0.33908 0.00000 25 7D-1 0.00000 0.00000 -0.36988 -0.66543 0.00000 26 7D+2 -1.29658 -1.29196 0.00000 0.00000 -0.53374 27 7D-2 0.08455 0.53754 0.00000 0.00000 -1.41078 28 2 C 1S 0.00992 -0.00175 0.00000 0.00000 0.00694 29 2S 0.02153 0.00485 0.00000 0.00000 0.02001 30 2PX -0.80663 0.74657 0.00000 0.00000 -0.06408 31 2PY -0.11066 0.23063 0.00000 0.00000 0.73453 32 2PZ 0.00000 0.00000 -0.10465 -0.00810 0.00000 33 3S -0.17097 -0.10937 0.00000 0.00000 -0.00539 34 3PX 1.75751 -1.45012 0.00000 0.00000 0.26133 35 3PY 0.20742 -0.68956 0.00000 0.00000 -1.92783 36 3PZ 0.00000 0.00000 0.17311 -0.07465 0.00000 37 4S -2.39360 0.34209 0.00000 0.00000 -4.56062 38 4PX 0.60881 1.25960 0.00000 0.00000 1.14837 39 4PY 0.09442 0.47553 0.00000 0.00000 -3.20580 40 4PZ 0.00000 0.00000 -0.13901 -0.50533 0.00000 41 5S 0.68626 -0.10566 0.00000 0.00000 2.75918 42 5PX -0.09373 0.37040 0.00000 0.00000 -0.29987 43 5PY 0.23038 0.06921 0.00000 0.00000 0.73746 44 5PZ 0.00000 0.00000 0.00521 0.09805 0.00000 45 6D 0 0.12721 -0.05553 0.00000 0.00000 -0.35636 46 6D+1 0.00000 0.00000 -0.48802 -0.28143 0.00000 47 6D-1 0.00000 0.00000 -0.65952 0.77625 0.00000 48 6D+2 -0.42247 0.49661 0.00000 0.00000 -0.17790 49 6D-2 0.02336 0.12565 0.00000 0.00000 -0.43882 50 7D 0 0.04341 -0.06598 0.00000 0.00000 0.57300 51 7D+1 0.00000 0.00000 0.35773 0.33908 0.00000 52 7D-1 0.00000 0.00000 0.36988 -0.66543 0.00000 53 7D+2 1.29658 -1.29196 0.00000 0.00000 0.53374 54 7D-2 -0.08455 0.53754 0.00000 0.00000 1.41078 55 3 O 1S -0.00801 0.01387 0.00000 0.00000 0.01284 56 2S -0.01825 0.03120 0.00000 0.00000 0.02930 57 2PX -0.02006 -0.01044 0.00000 0.00000 -0.00515 58 2PY 0.02948 -0.04296 0.00000 0.00000 -0.00793 59 2PZ 0.00000 0.00000 -0.08966 0.04353 0.00000 60 3S 0.13707 -0.30400 0.00000 0.00000 -0.29506 61 3PX 0.14666 -0.21317 0.00000 0.00000 -0.08073 62 3PY 0.16466 -0.17244 0.00000 0.00000 -0.25716 63 3PZ 0.00000 0.00000 0.09347 -0.06693 0.00000 64 4S 1.44530 -0.70875 0.00000 0.00000 -0.76110 65 4PX 0.68889 -0.41960 0.00000 0.00000 -0.21963 66 4PY 0.34222 -0.23888 0.00000 0.00000 -0.14615 67 4PZ 0.00000 0.00000 0.09449 0.05215 0.00000 68 5S 0.52979 0.83263 0.00000 0.00000 -0.58608 69 5PX -0.03266 0.03776 0.00000 0.00000 -0.20492 70 5PY 0.18150 0.22928 0.00000 0.00000 -0.12370 71 5PZ 0.00000 0.00000 0.03544 0.00368 0.00000 72 6D 0 0.01507 0.00356 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 0.01058 -0.00194 0.00000 75 6D+2 0.02365 -0.00260 0.00000 0.00000 0.00607 76 6D-2 0.02145 -0.00053 0.00000 0.00000 0.00014 77 7D 0 0.06859 0.03370 0.00000 0.00000 -0.09766 78 7D+1 0.00000 0.00000 -0.10324 0.00318 0.00000 79 7D-1 0.00000 0.00000 -0.15568 0.14802 0.00000 80 7D+2 0.00915 0.14793 0.00000 0.00000 -0.07497 81 7D-2 0.12682 -0.03725 0.00000 0.00000 -0.09679 82 4 H 1S -0.48070 0.31547 0.00000 0.00000 -0.09373 83 2S -0.71732 0.61316 0.00000 0.00000 0.20801 84 3S 0.17044 -0.90512 0.00000 0.00000 -0.23730 85 4PX 0.22018 -0.29523 0.00000 0.00000 -0.00791 86 4PY 0.07820 -0.16412 0.00000 0.00000 -0.05894 87 4PZ 0.00000 0.00000 -0.07419 -0.01304 0.00000 88 5 O 1S 0.00801 0.01387 0.00000 0.00000 -0.01284 89 2S 0.01825 0.03120 0.00000 0.00000 -0.02930 90 2PX -0.02006 0.01044 0.00000 0.00000 -0.00515 91 2PY 0.02948 0.04296 0.00000 0.00000 -0.00793 92 2PZ 0.00000 0.00000 -0.08966 -0.04353 0.00000 93 3S -0.13707 -0.30400 0.00000 0.00000 0.29506 94 3PX 0.14666 0.21317 0.00000 0.00000 -0.08073 95 3PY 0.16466 0.17244 0.00000 0.00000 -0.25716 96 3PZ 0.00000 0.00000 0.09347 0.06693 0.00000 97 4S -1.44530 -0.70875 0.00000 0.00000 0.76110 98 4PX 0.68889 0.41960 0.00000 0.00000 -0.21963 99 4PY 0.34222 0.23888 0.00000 0.00000 -0.14615 100 4PZ 0.00000 0.00000 0.09449 -0.05215 0.00000 101 5S -0.52979 0.83263 0.00000 0.00000 0.58608 102 5PX -0.03266 -0.03776 0.00000 0.00000 -0.20492 103 5PY 0.18150 -0.22928 0.00000 0.00000 -0.12370 104 5PZ 0.00000 0.00000 0.03544 -0.00368 0.00000 105 6D 0 -0.01507 0.00356 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 -0.01058 -0.00194 0.00000 108 6D+2 -0.02365 -0.00260 0.00000 0.00000 -0.00607 109 6D-2 -0.02145 -0.00053 0.00000 0.00000 -0.00014 110 7D 0 -0.06859 0.03370 0.00000 0.00000 0.09766 111 7D+1 0.00000 0.00000 0.10324 0.00318 0.00000 112 7D-1 0.00000 0.00000 0.15568 0.14802 0.00000 113 7D+2 -0.00915 0.14793 0.00000 0.00000 0.07497 114 7D-2 -0.12682 -0.03725 0.00000 0.00000 0.09679 115 6 H 1S 0.48070 0.31547 0.00000 0.00000 0.09373 116 2S 0.71732 0.61316 0.00000 0.00000 -0.20801 117 3S -0.17044 -0.90512 0.00000 0.00000 0.23730 118 4PX 0.22018 0.29523 0.00000 0.00000 -0.00791 119 4PY 0.07820 0.16412 0.00000 0.00000 -0.05894 120 4PZ 0.00000 0.00000 -0.07419 0.01304 0.00000 96 97 98 99 100 (AG)--V (BU)--V (BU)--V (AG)--V (BU)--V Eigenvalues -- 3.55604 3.65219 3.91123 3.91279 4.28530 1 1 C 1S 0.02490 0.02266 0.00440 0.00921 0.01036 2 2S 0.05059 0.04576 -0.00377 0.01163 -0.00186 3 2PX -0.18564 -0.18528 -0.32073 -0.46779 0.38639 4 2PY -0.02535 -0.24334 -0.35095 -0.20140 -0.66020 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.54167 -0.76614 0.47824 0.14515 0.01720 7 3PX 0.44685 0.38531 1.33708 1.67151 -1.22055 8 3PY -0.18901 0.36838 1.16961 0.76176 1.80277 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.71651 2.88021 -0.38083 0.33648 1.68950 11 4PX -0.01459 0.65096 -0.02507 0.69346 0.40592 12 4PY 0.68436 0.01505 -0.03104 0.40012 0.39686 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.06773 -0.95540 0.78698 0.11561 -1.20523 15 5PX -0.05800 -0.10618 0.08574 0.09673 -0.06297 16 5PY -0.21168 0.20050 -0.13819 0.26026 0.35577 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.55537 0.76408 0.02620 0.17344 0.20614 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 -0.02406 -0.13508 -0.53784 -0.70503 0.51760 22 6D-2 -0.61320 -0.34439 0.56394 0.31858 0.35164 23 7D 0 -0.17287 -0.88680 0.25583 -0.02251 -0.43568 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 -1.04114 0.02481 -0.26866 0.47940 0.68865 27 7D-2 1.12741 0.75511 -0.15902 -0.25499 0.81167 28 2 C 1S 0.02490 -0.02266 -0.00440 0.00921 -0.01036 29 2S 0.05059 -0.04576 0.00377 0.01163 0.00186 30 2PX 0.18564 -0.18528 -0.32073 0.46779 0.38639 31 2PY 0.02535 -0.24334 -0.35095 0.20140 -0.66020 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.54167 0.76614 -0.47824 0.14515 -0.01720 34 3PX -0.44685 0.38531 1.33708 -1.67151 -1.22055 35 3PY 0.18901 0.36838 1.16961 -0.76176 1.80277 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.71651 -2.88021 0.38083 0.33648 -1.68950 38 4PX 0.01459 0.65096 -0.02507 -0.69346 0.40592 39 4PY -0.68436 0.01505 -0.03104 -0.40012 0.39686 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.06773 0.95540 -0.78698 0.11561 1.20523 42 5PX 0.05800 -0.10618 0.08574 -0.09673 -0.06297 43 5PY 0.21168 0.20050 -0.13819 -0.26026 0.35577 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.55537 -0.76408 -0.02620 0.17344 -0.20614 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 -0.02406 0.13508 0.53784 -0.70503 -0.51760 49 6D-2 -0.61320 0.34439 -0.56394 0.31858 -0.35164 50 7D 0 -0.17287 0.88680 -0.25583 -0.02251 0.43568 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 -1.04114 -0.02481 0.26866 0.47940 -0.68865 54 7D-2 1.12741 -0.75511 0.15902 -0.25499 -0.81167 55 3 O 1S -0.01114 0.00384 -0.01670 0.01019 -0.00570 56 2S -0.01169 -0.00005 -0.02732 0.01534 -0.01116 57 2PX 0.04450 -0.08506 0.20858 -0.11275 -0.05510 58 2PY 0.20419 -0.08972 0.17600 -0.17521 0.19818 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.15671 0.16423 0.01492 0.07880 0.06294 61 3PX -0.04709 0.08683 -0.01895 0.00183 0.14048 62 3PY -0.12850 0.16946 0.07976 -0.04514 -0.05449 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.96611 1.41586 0.88891 -1.13286 1.51514 65 4PX -0.25972 -0.00928 0.64561 -0.20212 0.09964 66 4PY 0.13616 0.26387 0.72864 -0.91231 0.87112 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.07383 0.17396 -0.09138 -0.31039 0.43739 69 5PX 0.00989 0.10096 -0.21431 -0.05564 0.08159 70 5PY -0.11853 0.07830 -0.20403 0.23418 -0.02949 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.02663 -0.01387 0.03522 -0.03180 0.00917 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 0.03119 -0.01388 0.01295 0.00076 0.00022 76 6D-2 -0.05249 0.03962 -0.04496 0.03876 -0.00470 77 7D 0 -0.27087 0.16817 -0.22069 0.17449 -0.05148 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 -0.22608 0.12212 -0.12570 0.22582 -0.15222 81 7D-2 0.20000 -0.24438 0.48371 -0.27189 0.03919 82 4 H 1S 0.19599 -0.13125 -0.13703 0.07279 0.21449 83 2S 0.80893 0.39238 -1.10637 0.91077 1.35769 84 3S -0.28525 -0.24899 0.37253 0.00814 -0.49744 85 4PX -0.50609 0.24636 0.70648 -0.79972 -0.66905 86 4PY -0.26022 0.15362 -0.06842 0.13115 0.07366 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 O 1S -0.01114 -0.00384 0.01670 0.01019 0.00570 89 2S -0.01169 0.00005 0.02732 0.01534 0.01116 90 2PX -0.04450 -0.08506 0.20858 0.11275 -0.05510 91 2PY -0.20419 -0.08972 0.17600 0.17521 0.19818 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.15671 -0.16423 -0.01492 0.07880 -0.06294 94 3PX 0.04709 0.08683 -0.01895 -0.00183 0.14048 95 3PY 0.12850 0.16946 0.07976 0.04514 -0.05449 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S -0.96611 -1.41586 -0.88891 -1.13286 -1.51514 98 4PX 0.25972 -0.00928 0.64561 0.20212 0.09964 99 4PY -0.13616 0.26387 0.72864 0.91231 0.87112 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5S -0.07383 -0.17396 0.09138 -0.31039 -0.43739 102 5PX -0.00989 0.10096 -0.21431 0.05564 0.08159 103 5PY 0.11853 0.07830 -0.20403 -0.23418 -0.02949 104 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D 0 0.02663 0.01387 -0.03522 -0.03180 -0.00917 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 0.03119 0.01388 -0.01295 0.00076 -0.00022 109 6D-2 -0.05249 -0.03962 0.04496 0.03876 0.00470 110 7D 0 -0.27087 -0.16817 0.22069 0.17449 0.05148 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 -0.22608 -0.12212 0.12570 0.22582 0.15222 114 7D-2 0.20000 0.24438 -0.48371 -0.27189 -0.03919 115 6 H 1S 0.19599 0.13125 0.13703 0.07279 -0.21449 116 2S 0.80893 -0.39238 1.10637 0.91077 -1.35769 117 3S -0.28525 0.24899 -0.37253 0.00814 0.49744 118 4PX 0.50609 0.24636 0.70648 0.79972 -0.66905 119 4PY 0.26022 0.15362 -0.06842 -0.13115 0.07366 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 -- 4.97421 4.97924 5.09790 5.16057 5.90679 1 1 C 1S 0.00000 0.00000 0.00428 -0.00469 0.05108 2 2S 0.00000 0.00000 0.00585 -0.00840 0.06658 3 2PX 0.00000 0.00000 0.06403 -0.02392 0.12429 4 2PY 0.00000 0.00000 -0.09316 0.04734 0.10365 5 2PZ 0.01933 -0.02855 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.15469 0.16360 -0.70897 7 3PX 0.00000 0.00000 -0.34732 0.02656 -1.06325 8 3PY 0.00000 0.00000 0.28901 -0.23542 -1.19842 9 3PZ -0.03143 0.05362 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.16533 -0.42653 -1.31286 11 4PX 0.00000 0.00000 -0.38891 -0.13044 -0.34420 12 4PY 0.00000 0.00000 1.08486 -0.08096 -0.45828 13 4PZ 0.07395 -0.25391 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 1.74478 -0.03323 0.13195 15 5PX 0.00000 0.00000 0.33299 0.01656 0.34311 16 5PY 0.00000 0.00000 -0.50326 -0.35616 0.22274 17 5PZ -0.15275 0.27484 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.06149 -0.04755 0.20713 19 6D+1 -0.05972 0.08217 0.00000 0.00000 0.00000 20 6D-1 -0.09448 0.08770 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.18630 -0.00325 0.22766 22 6D-2 0.00000 0.00000 -0.02708 0.09321 -0.35643 23 7D 0 0.00000 0.00000 -0.18274 0.11020 0.15064 24 7D+1 0.00626 -0.07260 0.00000 0.00000 0.00000 25 7D-1 0.03051 -0.01482 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.33685 0.96459 0.51643 27 7D-2 0.00000 0.00000 0.52034 -0.50310 -0.41495 28 2 C 1S 0.00000 0.00000 -0.00428 -0.00469 0.05108 29 2S 0.00000 0.00000 -0.00585 -0.00840 0.06658 30 2PX 0.00000 0.00000 0.06403 0.02392 -0.12429 31 2PY 0.00000 0.00000 -0.09316 -0.04734 -0.10365 32 2PZ 0.01933 0.02855 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.15469 0.16360 -0.70897 34 3PX 0.00000 0.00000 -0.34732 -0.02656 1.06325 35 3PY 0.00000 0.00000 0.28901 0.23542 1.19842 36 3PZ -0.03143 -0.05362 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 0.16533 -0.42653 -1.31286 38 4PX 0.00000 0.00000 -0.38891 0.13044 0.34420 39 4PY 0.00000 0.00000 1.08486 0.08096 0.45828 40 4PZ 0.07395 0.25391 0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 -1.74478 -0.03323 0.13195 42 5PX 0.00000 0.00000 0.33299 -0.01656 -0.34311 43 5PY 0.00000 0.00000 -0.50326 0.35616 -0.22274 44 5PZ -0.15275 -0.27484 0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00000 -0.06149 -0.04755 0.20713 46 6D+1 0.05972 0.08217 0.00000 0.00000 0.00000 47 6D-1 0.09448 0.08770 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 -0.18630 -0.00325 0.22766 49 6D-2 0.00000 0.00000 0.02708 0.09321 -0.35643 50 7D 0 0.00000 0.00000 0.18274 0.11020 0.15064 51 7D+1 -0.00626 -0.07260 0.00000 0.00000 0.00000 52 7D-1 -0.03051 -0.01482 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 -0.33685 0.96459 0.51643 54 7D-2 0.00000 0.00000 -0.52034 -0.50310 -0.41495 55 3 O 1S 0.00000 0.00000 -0.00226 -0.00241 -0.01310 56 2S 0.00000 0.00000 -0.00514 -0.00588 -0.01816 57 2PX 0.00000 0.00000 0.76622 -0.73612 -0.53399 58 2PY 0.00000 0.00000 -0.45238 0.51789 -0.73567 59 2PZ -0.90042 -0.89950 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.09177 0.11051 -0.08188 61 3PX 0.00000 0.00000 -0.96747 1.00386 0.91438 62 3PY 0.00000 0.00000 0.61582 -0.62928 1.25799 63 3PZ 1.10541 1.10848 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 0.40923 0.73080 2.44212 65 4PX 0.00000 0.00000 0.59326 -0.16116 0.38979 66 4PY 0.00000 0.00000 -0.25744 0.52333 0.50137 67 4PZ -0.70147 -0.74441 0.00000 0.00000 0.00000 68 5S 0.00000 0.00000 0.54445 0.05058 -0.22763 69 5PX 0.00000 0.00000 -0.12987 0.21620 0.09216 70 5PY 0.00000 0.00000 0.33048 -0.29892 0.14955 71 5PZ 0.37505 0.31399 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 -0.00224 -0.00582 0.03322 73 6D+1 -0.00443 -0.00663 0.00000 0.00000 0.00000 74 6D-1 -0.00350 -0.02068 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 -0.00033 0.02353 0.00643 76 6D-2 0.00000 0.00000 0.00098 0.03074 0.00544 77 7D 0 0.00000 0.00000 0.03166 0.02517 -0.30701 78 7D+1 0.00898 0.00858 0.00000 0.00000 0.00000 79 7D-1 0.01754 -0.00057 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 -0.04028 0.14087 -0.19711 81 7D-2 0.00000 0.00000 -0.08524 0.07171 0.51367 82 4 H 1S 0.00000 0.00000 0.06778 -0.10189 -0.09214 83 2S 0.00000 0.00000 0.59908 -0.44175 -0.55075 84 3S 0.00000 0.00000 0.05776 0.06198 0.28046 85 4PX 0.00000 0.00000 -0.20784 0.10332 0.25876 86 4PY 0.00000 0.00000 0.11708 0.14287 0.03117 87 4PZ -0.02106 -0.00246 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 0.00226 -0.00241 -0.01310 89 2S 0.00000 0.00000 0.00514 -0.00588 -0.01816 90 2PX 0.00000 0.00000 0.76622 0.73612 0.53399 91 2PY 0.00000 0.00000 -0.45238 -0.51789 0.73567 92 2PZ -0.90042 0.89950 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 -0.09177 0.11051 -0.08188 94 3PX 0.00000 0.00000 -0.96747 -1.00386 -0.91438 95 3PY 0.00000 0.00000 0.61582 0.62928 -1.25799 96 3PZ 1.10541 -1.10848 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 -0.40923 0.73080 2.44212 98 4PX 0.00000 0.00000 0.59326 0.16116 -0.38979 99 4PY 0.00000 0.00000 -0.25744 -0.52333 -0.50137 100 4PZ -0.70147 0.74441 0.00000 0.00000 0.00000 101 5S 0.00000 0.00000 -0.54445 0.05058 -0.22763 102 5PX 0.00000 0.00000 -0.12987 -0.21620 -0.09216 103 5PY 0.00000 0.00000 0.33048 0.29892 -0.14955 104 5PZ 0.37505 -0.31399 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00000 0.00224 -0.00582 0.03322 106 6D+1 0.00443 -0.00663 0.00000 0.00000 0.00000 107 6D-1 0.00350 -0.02068 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 0.00033 0.02353 0.00643 109 6D-2 0.00000 0.00000 -0.00098 0.03074 0.00544 110 7D 0 0.00000 0.00000 -0.03166 0.02517 -0.30701 111 7D+1 -0.00898 0.00858 0.00000 0.00000 0.00000 112 7D-1 -0.01754 -0.00057 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.04028 0.14087 -0.19711 114 7D-2 0.00000 0.00000 0.08524 0.07171 0.51367 115 6 H 1S 0.00000 0.00000 -0.06778 -0.10189 -0.09214 116 2S 0.00000 0.00000 -0.59908 -0.44175 -0.55075 117 3S 0.00000 0.00000 -0.05776 0.06198 0.28046 118 4PX 0.00000 0.00000 -0.20784 -0.10332 -0.25876 119 4PY 0.00000 0.00000 0.11708 -0.14287 -0.03117 120 4PZ -0.02106 0.00246 0.00000 0.00000 0.00000 106 107 108 109 110 (BU)--V (AU)--V (BG)--V (BU)--V (AG)--V Eigenvalues -- 5.96712 6.71530 6.75616 6.77060 6.80939 1 1 C 1S -0.04236 0.00000 0.00000 0.00138 -0.00337 2 2S -0.06190 0.00000 0.00000 -0.00258 -0.00401 3 2PX -0.02288 0.00000 0.00000 -0.04122 -0.02680 4 2PY -0.24484 0.00000 0.00000 -0.07572 -0.00730 5 2PZ 0.00000 -0.01736 -0.01554 0.00000 0.00000 6 3S 0.63152 0.00000 0.00000 0.05990 0.11668 7 3PX 0.63970 0.00000 0.00000 0.23974 0.22306 8 3PY 1.75300 0.00000 0.00000 0.38561 0.00750 9 3PZ 0.00000 0.04902 0.03936 0.00000 0.00000 10 4S 1.98662 0.00000 0.00000 -0.07870 0.29590 11 4PX 0.34523 0.00000 0.00000 0.15882 0.43725 12 4PY 0.79739 0.00000 0.00000 0.18636 0.48591 13 4PZ 0.00000 -0.00714 0.11243 0.00000 0.00000 14 5S -1.58010 0.00000 0.00000 0.88402 0.07815 15 5PX -0.25640 0.00000 0.00000 0.11820 0.00147 16 5PY 0.28723 0.00000 0.00000 -0.24521 -0.01506 17 5PZ 0.00000 -0.00678 -0.04554 0.00000 0.00000 18 6D 0 -0.14369 0.00000 0.00000 -0.01936 -0.01923 19 6D+1 0.00000 0.01450 -0.02208 0.00000 0.00000 20 6D-1 0.00000 -0.01677 0.02048 0.00000 0.00000 21 6D+2 -0.13199 0.00000 0.00000 -0.00343 -0.03793 22 6D-2 0.43845 0.00000 0.00000 0.03783 -0.03015 23 7D 0 -0.32929 0.00000 0.00000 0.11213 0.11706 24 7D+1 0.00000 -0.09518 0.14808 0.00000 0.00000 25 7D-1 0.00000 0.03578 -0.16707 0.00000 0.00000 26 7D+2 0.08687 0.00000 0.00000 -0.11567 -0.22704 27 7D-2 0.77234 0.00000 0.00000 0.22747 0.34639 28 2 C 1S 0.04236 0.00000 0.00000 -0.00138 -0.00337 29 2S 0.06190 0.00000 0.00000 0.00258 -0.00401 30 2PX -0.02288 0.00000 0.00000 -0.04122 0.02680 31 2PY -0.24484 0.00000 0.00000 -0.07572 0.00730 32 2PZ 0.00000 -0.01736 0.01554 0.00000 0.00000 33 3S -0.63152 0.00000 0.00000 -0.05990 0.11668 34 3PX 0.63970 0.00000 0.00000 0.23974 -0.22306 35 3PY 1.75300 0.00000 0.00000 0.38561 -0.00750 36 3PZ 0.00000 0.04902 -0.03936 0.00000 0.00000 37 4S -1.98662 0.00000 0.00000 0.07870 0.29590 38 4PX 0.34523 0.00000 0.00000 0.15882 -0.43725 39 4PY 0.79739 0.00000 0.00000 0.18636 -0.48591 40 4PZ 0.00000 -0.00714 -0.11243 0.00000 0.00000 41 5S 1.58010 0.00000 0.00000 -0.88402 0.07815 42 5PX -0.25640 0.00000 0.00000 0.11820 -0.00147 43 5PY 0.28723 0.00000 0.00000 -0.24521 0.01506 44 5PZ 0.00000 -0.00678 0.04554 0.00000 0.00000 45 6D 0 0.14369 0.00000 0.00000 0.01936 -0.01923 46 6D+1 0.00000 -0.01450 -0.02208 0.00000 0.00000 47 6D-1 0.00000 0.01677 0.02048 0.00000 0.00000 48 6D+2 0.13199 0.00000 0.00000 0.00343 -0.03793 49 6D-2 -0.43845 0.00000 0.00000 -0.03783 -0.03015 50 7D 0 0.32929 0.00000 0.00000 -0.11213 0.11706 51 7D+1 0.00000 0.09518 0.14808 0.00000 0.00000 52 7D-1 0.00000 -0.03578 -0.16707 0.00000 0.00000 53 7D+2 -0.08687 0.00000 0.00000 0.11567 -0.22704 54 7D-2 -0.77234 0.00000 0.00000 -0.22747 0.34639 55 3 O 1S -0.01613 0.00000 0.00000 -0.00410 0.00175 56 2S -0.02329 0.00000 0.00000 -0.00599 0.00262 57 2PX -0.45371 0.00000 0.00000 -0.04865 0.02659 58 2PY -0.77977 0.00000 0.00000 -0.07377 0.03152 59 2PZ 0.00000 -0.00214 0.00897 0.00000 0.00000 60 3S -0.03666 0.00000 0.00000 0.02960 -0.02054 61 3PX 0.80816 0.00000 0.00000 0.11358 -0.06471 62 3PY 1.38862 0.00000 0.00000 0.17176 -0.08313 63 3PZ 0.00000 0.00420 -0.01815 0.00000 0.00000 64 4S 2.89715 0.00000 0.00000 0.46471 -0.61747 65 4PX 0.37983 0.00000 0.00000 0.08657 -0.10447 66 4PY 0.72550 0.00000 0.00000 0.14099 -0.14418 67 4PZ 0.00000 0.00058 0.01502 0.00000 0.00000 68 5S 0.08875 0.00000 0.00000 0.05366 -0.24024 69 5PX 0.17721 0.00000 0.00000 -0.02542 -0.04483 70 5PY 0.17806 0.00000 0.00000 0.02729 -0.04547 71 5PZ 0.00000 0.01081 -0.00617 0.00000 0.00000 72 6D 0 0.08602 0.00000 0.00000 -0.67903 0.67605 73 6D+1 0.00000 0.67794 0.67275 0.00000 0.00000 74 6D-1 0.00000 -0.42413 -0.43813 0.00000 0.00000 75 6D+2 -0.00802 0.00000 0.00000 0.18147 -0.22552 76 6D-2 -0.00977 0.00000 0.00000 -0.38112 0.37540 77 7D 0 -0.32649 0.00000 0.00000 0.31645 -0.36371 78 7D+1 0.00000 -0.33778 -0.35529 0.00000 0.00000 79 7D-1 0.00000 0.21143 0.22882 0.00000 0.00000 80 7D+2 -0.25316 0.00000 0.00000 -0.13035 0.13410 81 7D-2 0.51013 0.00000 0.00000 0.27635 -0.23607 82 4 H 1S -0.03434 0.00000 0.00000 -0.02892 -0.01889 83 2S 0.26805 0.00000 0.00000 -0.27608 0.51568 84 3S -0.03719 0.00000 0.00000 0.01033 -0.02127 85 4PX -0.00532 0.00000 0.00000 0.09203 -0.13540 86 4PY 0.06987 0.00000 0.00000 0.04751 -0.06816 87 4PZ 0.00000 -0.04950 -0.04914 0.00000 0.00000 88 5 O 1S 0.01613 0.00000 0.00000 0.00410 0.00175 89 2S 0.02329 0.00000 0.00000 0.00599 0.00262 90 2PX -0.45371 0.00000 0.00000 -0.04865 -0.02659 91 2PY -0.77977 0.00000 0.00000 -0.07377 -0.03152 92 2PZ 0.00000 -0.00214 -0.00897 0.00000 0.00000 93 3S 0.03666 0.00000 0.00000 -0.02960 -0.02054 94 3PX 0.80816 0.00000 0.00000 0.11358 0.06471 95 3PY 1.38862 0.00000 0.00000 0.17176 0.08313 96 3PZ 0.00000 0.00420 0.01815 0.00000 0.00000 97 4S -2.89715 0.00000 0.00000 -0.46471 -0.61747 98 4PX 0.37983 0.00000 0.00000 0.08657 0.10447 99 4PY 0.72550 0.00000 0.00000 0.14099 0.14418 100 4PZ 0.00000 0.00058 -0.01502 0.00000 0.00000 101 5S -0.08875 0.00000 0.00000 -0.05366 -0.24024 102 5PX 0.17721 0.00000 0.00000 -0.02542 0.04483 103 5PY 0.17806 0.00000 0.00000 0.02729 0.04547 104 5PZ 0.00000 0.01081 0.00617 0.00000 0.00000 105 6D 0 -0.08602 0.00000 0.00000 0.67903 0.67605 106 6D+1 0.00000 -0.67794 0.67275 0.00000 0.00000 107 6D-1 0.00000 0.42413 -0.43813 0.00000 0.00000 108 6D+2 0.00802 0.00000 0.00000 -0.18147 -0.22552 109 6D-2 0.00977 0.00000 0.00000 0.38112 0.37540 110 7D 0 0.32649 0.00000 0.00000 -0.31645 -0.36371 111 7D+1 0.00000 0.33778 -0.35529 0.00000 0.00000 112 7D-1 0.00000 -0.21143 0.22882 0.00000 0.00000 113 7D+2 0.25316 0.00000 0.00000 0.13035 0.13410 114 7D-2 -0.51013 0.00000 0.00000 -0.27635 -0.23607 115 6 H 1S 0.03434 0.00000 0.00000 0.02892 -0.01889 116 2S -0.26805 0.00000 0.00000 0.27608 0.51568 117 3S 0.03719 0.00000 0.00000 -0.01033 -0.02127 118 4PX -0.00532 0.00000 0.00000 0.09203 0.13540 119 4PY 0.06987 0.00000 0.00000 0.04751 0.06816 120 4PZ 0.00000 -0.04950 0.04914 0.00000 0.00000 111 112 113 114 115 (BG)--V (AU)--V (BU)--V (BU)--V (AG)--V Eigenvalues -- 6.92685 6.97726 7.11668 7.15120 7.15980 1 1 C 1S 0.00000 0.00000 0.00092 0.00108 0.00102 2 2S 0.00000 0.00000 -0.00568 -0.02591 -0.02811 3 2PX 0.00000 0.00000 0.06144 0.01057 0.02318 4 2PY 0.00000 0.00000 0.00151 0.06842 0.01600 5 2PZ 0.01267 -0.02249 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00938 0.50769 0.52911 7 3PX 0.00000 0.00000 -0.06397 0.27743 0.29412 8 3PY 0.00000 0.00000 0.17347 0.26422 0.48677 9 3PZ -0.14898 0.19859 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 1.04909 2.15523 1.67369 11 4PX 0.00000 0.00000 0.33975 0.55595 0.63463 12 4PY 0.00000 0.00000 0.38662 0.34398 0.70195 13 4PZ -0.13806 0.13992 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -0.23274 0.76139 0.19357 15 5PX 0.00000 0.00000 -0.00347 0.15498 0.19353 16 5PY 0.00000 0.00000 0.14485 -0.01309 0.18957 17 5PZ 0.04621 -0.03436 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.01698 0.03347 0.04164 19 6D+1 -0.01317 -0.00388 0.00000 0.00000 0.00000 20 6D-1 -0.01734 0.00923 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00071 0.02711 0.02984 22 6D-2 0.00000 0.00000 0.00970 -0.05655 -0.04221 23 7D 0 0.00000 0.00000 -0.17196 -0.16080 -0.19864 24 7D+1 -0.09042 0.24567 0.00000 0.00000 0.00000 25 7D-1 -0.19123 0.25854 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.56039 -0.26961 0.02658 27 7D-2 0.00000 0.00000 0.47256 -0.02352 0.20452 28 2 C 1S 0.00000 0.00000 -0.00092 -0.00108 0.00102 29 2S 0.00000 0.00000 0.00568 0.02591 -0.02811 30 2PX 0.00000 0.00000 0.06144 0.01057 -0.02318 31 2PY 0.00000 0.00000 0.00151 0.06842 -0.01600 32 2PZ -0.01267 -0.02249 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 -0.00938 -0.50769 0.52911 34 3PX 0.00000 0.00000 -0.06397 0.27743 -0.29412 35 3PY 0.00000 0.00000 0.17347 0.26422 -0.48677 36 3PZ 0.14898 0.19859 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 -1.04909 -2.15523 1.67369 38 4PX 0.00000 0.00000 0.33975 0.55595 -0.63463 39 4PY 0.00000 0.00000 0.38662 0.34398 -0.70195 40 4PZ 0.13806 0.13992 0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 0.23274 -0.76139 0.19357 42 5PX 0.00000 0.00000 -0.00347 0.15498 -0.19353 43 5PY 0.00000 0.00000 0.14485 -0.01309 -0.18957 44 5PZ -0.04621 -0.03436 0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00000 -0.01698 -0.03347 0.04164 46 6D+1 -0.01317 0.00388 0.00000 0.00000 0.00000 47 6D-1 -0.01734 -0.00923 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 -0.00071 -0.02711 0.02984 49 6D-2 0.00000 0.00000 -0.00970 0.05655 -0.04221 50 7D 0 0.00000 0.00000 0.17196 0.16080 -0.19864 51 7D+1 -0.09042 -0.24567 0.00000 0.00000 0.00000 52 7D-1 -0.19123 -0.25854 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 -0.56039 0.26961 0.02658 54 7D-2 0.00000 0.00000 -0.47256 0.02352 0.20452 55 3 O 1S 0.00000 0.00000 0.00238 0.00802 -0.00768 56 2S 0.00000 0.00000 0.00414 0.01374 -0.01329 57 2PX 0.00000 0.00000 -0.00530 -0.00381 0.02692 58 2PY 0.00000 0.00000 -0.01040 0.00886 0.02649 59 2PZ -0.02835 -0.00548 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 -0.07581 -0.23606 0.24784 61 3PX 0.00000 0.00000 0.01195 -0.00653 -0.04759 62 3PY 0.00000 0.00000 0.02217 -0.03776 -0.03829 63 3PZ 0.05074 0.01048 0.00000 0.00000 0.00000 64 4S 0.00000 0.00000 0.82947 1.33327 -1.62840 65 4PX 0.00000 0.00000 -0.18080 0.65257 -0.48336 66 4PY 0.00000 0.00000 0.66317 0.78384 -0.97525 67 4PZ -0.28064 -0.34866 0.00000 0.00000 0.00000 68 5S 0.00000 0.00000 0.60058 1.18654 -1.04912 69 5PX 0.00000 0.00000 0.14533 0.04377 -0.15043 70 5PY 0.00000 0.00000 0.07322 0.23742 -0.11471 71 5PZ 0.01697 0.03894 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.12604 0.42008 -0.45469 73 6D+1 0.44843 0.43748 0.00000 0.00000 0.00000 74 6D-1 0.68723 0.70017 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.80917 0.07981 -0.43158 76 6D-2 0.00000 0.00000 0.15812 -0.72158 0.55963 77 7D 0 0.00000 0.00000 -0.11610 -0.36342 0.40779 78 7D+1 -0.30326 -0.31456 0.00000 0.00000 0.00000 79 7D-1 -0.46035 -0.51011 0.00000 0.00000 0.00000 80 7D+2 0.00000 0.00000 -0.66411 -0.07072 0.37816 81 7D-2 0.00000 0.00000 -0.11308 0.61467 -0.51297 82 4 H 1S 0.00000 0.00000 0.07689 -0.02617 -0.00120 83 2S 0.00000 0.00000 0.44056 -0.01658 -0.13930 84 3S 0.00000 0.00000 -0.21119 -0.01957 0.25239 85 4PX 0.00000 0.00000 -0.11366 -0.00071 0.02965 86 4PY 0.00000 0.00000 0.11341 -0.06084 0.00247 87 4PZ -0.00141 0.05669 0.00000 0.00000 0.00000 88 5 O 1S 0.00000 0.00000 -0.00238 -0.00802 -0.00768 89 2S 0.00000 0.00000 -0.00414 -0.01374 -0.01329 90 2PX 0.00000 0.00000 -0.00530 -0.00381 -0.02692 91 2PY 0.00000 0.00000 -0.01040 0.00886 -0.02649 92 2PZ 0.02835 -0.00548 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.07581 0.23606 0.24784 94 3PX 0.00000 0.00000 0.01195 -0.00653 0.04759 95 3PY 0.00000 0.00000 0.02217 -0.03776 0.03829 96 3PZ -0.05074 0.01048 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 -0.82947 -1.33327 -1.62840 98 4PX 0.00000 0.00000 -0.18080 0.65257 0.48336 99 4PY 0.00000 0.00000 0.66317 0.78384 0.97525 100 4PZ 0.28064 -0.34866 0.00000 0.00000 0.00000 101 5S 0.00000 0.00000 -0.60058 -1.18654 -1.04912 102 5PX 0.00000 0.00000 0.14533 0.04377 0.15043 103 5PY 0.00000 0.00000 0.07322 0.23742 0.11471 104 5PZ -0.01697 0.03894 0.00000 0.00000 0.00000 105 6D 0 0.00000 0.00000 -0.12604 -0.42008 -0.45469 106 6D+1 0.44843 -0.43748 0.00000 0.00000 0.00000 107 6D-1 0.68723 -0.70017 0.00000 0.00000 0.00000 108 6D+2 0.00000 0.00000 -0.80917 -0.07981 -0.43158 109 6D-2 0.00000 0.00000 -0.15812 0.72158 0.55963 110 7D 0 0.00000 0.00000 0.11610 0.36342 0.40779 111 7D+1 -0.30326 0.31456 0.00000 0.00000 0.00000 112 7D-1 -0.46035 0.51011 0.00000 0.00000 0.00000 113 7D+2 0.00000 0.00000 0.66411 0.07072 0.37816 114 7D-2 0.00000 0.00000 0.11308 -0.61467 -0.51297 115 6 H 1S 0.00000 0.00000 -0.07689 0.02617 -0.00120 116 2S 0.00000 0.00000 -0.44056 0.01658 -0.13930 117 3S 0.00000 0.00000 0.21119 0.01957 0.25239 118 4PX 0.00000 0.00000 -0.11366 -0.00071 -0.02965 119 4PY 0.00000 0.00000 0.11341 -0.06084 -0.00247 120 4PZ 0.00141 0.05669 0.00000 0.00000 0.00000 116 117 118 119 120 (AG)--V (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 7.21589 23.90172 24.01843 49.88641 49.92318 1 1 C 1S -0.00633 -1.44222 -1.44499 -0.00213 0.00267 2 2S -0.00081 1.59102 1.60224 0.00279 -0.00366 3 2PX -0.03332 0.01632 -0.00462 0.00714 -0.01174 4 2PY -0.00170 -0.00217 0.04879 0.02273 -0.00660 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.09440 -0.61331 -0.75199 0.01530 -0.03217 7 3PX 0.16304 -0.13901 -0.12365 -0.00936 0.03013 8 3PY -0.31527 -0.23576 -0.32141 -0.06578 -0.01089 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.39774 -0.75163 -0.45179 0.49070 -0.28175 11 4PX 0.42912 -0.20274 -0.26540 0.14813 -0.30934 12 4PY -0.09185 -0.10061 -0.37170 -0.07365 -0.23480 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.03304 -0.03590 0.03205 -0.42028 0.03843 15 5PX 0.15818 -0.04443 -0.13535 -0.05367 -0.02013 16 5PY 0.19597 0.00406 -0.14068 0.07614 -0.02049 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00598 0.04619 0.05804 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 -0.03868 0.00863 0.02210 0.00777 -0.00303 22 6D-2 0.02892 -0.05446 -0.04757 -0.01575 0.01124 23 7D 0 0.02751 0.15130 0.08528 -0.03525 0.03529 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 1.21728 0.04543 -0.13411 -0.02135 -0.12077 27 7D-2 -0.22316 -0.05097 -0.18202 -0.05193 0.04374 28 2 C 1S -0.00633 1.44222 -1.44499 0.00213 0.00267 29 2S -0.00081 -1.59102 1.60224 -0.00279 -0.00366 30 2PX 0.03332 0.01632 0.00462 0.00714 0.01174 31 2PY 0.00170 -0.00217 -0.04879 0.02273 0.00660 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.09440 0.61331 -0.75199 -0.01530 -0.03217 34 3PX -0.16304 -0.13901 0.12365 -0.00936 -0.03013 35 3PY 0.31527 -0.23576 0.32141 -0.06578 0.01089 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.39774 0.75163 -0.45179 -0.49070 -0.28175 38 4PX -0.42912 -0.20274 0.26540 0.14813 0.30934 39 4PY 0.09185 -0.10061 0.37170 -0.07365 0.23480 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.03304 0.03590 0.03205 0.42028 0.03843 42 5PX -0.15818 -0.04443 0.13535 -0.05367 0.02013 43 5PY -0.19597 0.00406 0.14068 0.07614 0.02049 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00598 -0.04619 0.05804 -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 -0.03868 -0.00863 0.02210 -0.00777 -0.00303 49 6D-2 0.02892 0.05446 -0.04757 0.01575 0.01124 50 7D 0 0.02751 -0.15130 0.08528 0.03525 0.03529 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 1.21728 -0.04543 -0.13411 0.02135 -0.12077 54 7D-2 -0.22316 0.05097 -0.18202 0.05193 0.04374 55 3 O 1S -0.00239 0.00319 -0.00386 -1.58901 -1.58926 56 2S -0.00419 -0.00100 0.00109 1.65749 1.65920 57 2PX -0.06400 0.03178 -0.03388 0.00394 0.00683 58 2PY 0.00575 0.04865 -0.05660 0.01074 0.00614 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.07104 0.08549 -0.09340 -0.24104 -0.26304 61 3PX 0.14578 -0.08571 0.09391 -0.01716 -0.02740 62 3PY 0.02241 -0.13183 0.15823 -0.04274 -0.02917 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.52666 -0.81414 0.94623 0.33926 0.46628 65 4PX 0.71643 -0.25992 0.18525 0.04558 0.02876 66 4PY -0.17741 -0.38410 0.47508 0.09898 0.15468 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.12745 -0.15051 0.14491 -0.06151 0.07351 69 5PX -0.08074 0.03657 0.02792 -0.00283 0.03645 70 5PY 0.09157 0.00323 -0.11506 0.01220 0.00180 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.04291 -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 -0.68407 -0.00275 0.01417 0.00300 0.00656 76 6D-2 -0.48983 0.01077 -0.00814 -0.00568 -0.00400 77 7D 0 -0.03199 0.11607 -0.10448 -0.01294 -0.01570 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 0.65355 0.06040 -0.11396 -0.00202 -0.02477 81 7D-2 0.46228 -0.15383 0.15440 0.00592 0.00217 82 4 H 1S -0.08790 0.02154 -0.00426 0.00158 0.01520 83 2S -0.49830 -0.20443 0.26670 0.03509 0.06442 84 3S 0.43766 0.10385 -0.21934 -0.04219 -0.14024 85 4PX 0.08337 0.10053 -0.11971 -0.01315 -0.03216 86 4PY 0.00259 0.01295 0.01499 -0.01729 -0.02523 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 1.65920 90 2PX 0.06400 0.03178 0.03388 0.00394 -0.00683 91 2PY -0.00575 0.04865 0.05660 0.01074 -0.00614 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.07104 -0.08549 -0.09340 0.24104 -0.26304 94 3PX -0.14578 -0.08571 -0.09391 -0.01716 0.02740 95 3PY -0.02241 -0.13183 -0.15823 -0.04274 0.02917 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4S 0.52666 0.81414 0.94623 -0.33926 0.46628 98 4PX -0.71643 -0.25992 -0.18525 0.04558 -0.02876 99 4PY 0.17741 -0.38410 -0.47508 0.09898 -0.15468 100 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 5S -0.12745 0.15051 0.14491 0.06151 0.07351 102 5PX 0.08074 0.03657 -0.02792 -0.00283 -0.03645 103 5PY -0.09157 0.00323 0.11506 0.01220 -0.00180 104 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 6D 0 0.04291 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 -0.68407 0.00275 0.01417 -0.00300 0.00656 109 6D-2 -0.48983 -0.01077 -0.00814 0.00568 -0.00400 110 7D 0 -0.03199 -0.11607 -0.10448 0.01294 -0.01570 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 0.65355 -0.06040 -0.11396 0.00202 -0.02477 114 7D-2 0.46228 0.15383 0.15440 -0.00592 0.00217 115 6 H 1S -0.08790 -0.02154 -0.00426 -0.00158 0.01520 116 2S -0.49830 0.20443 0.26670 -0.03509 0.06442 117 3S 0.43766 -0.10385 -0.21934 0.04219 -0.14024 118 4PX -0.08337 0.10053 0.11971 -0.01315 0.03216 119 4PY -0.00259 0.01295 -0.01499 -0.01729 0.02523 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 0.00141 0.00223 0.09361 4 2PY 0.00052 0.00145 0.00326 0.09212 5 2PZ -0.00000 0.00000 -0.00000 0.00000 0.05476 6 3S -0.08715 -0.15358 -0.00375 -0.00344 -0.00000 7 3PX 0.00287 0.00307 0.12807 0.00056 -0.00000 8 3PY 0.00770 0.00953 -0.00030 0.12937 0.00000 9 3PZ 0.00000 0.00000 -0.00000 0.00000 0.08233 10 4S -0.05300 -0.08696 -0.02925 -0.04047 -0.00000 11 4PX 0.00960 0.01169 0.05923 -0.01469 -0.00000 12 4PY 0.00629 0.00693 -0.00461 0.05006 0.00000 13 4PZ 0.00000 0.00000 -0.00000 0.00000 0.05351 14 5S -0.00755 -0.01388 0.00564 -0.00791 -0.00000 15 5PX 0.00470 0.00509 0.00774 -0.00220 -0.00000 16 5PY 0.00364 0.00514 -0.00510 0.00401 0.00000 17 5PZ 0.00000 0.00000 -0.00000 0.00000 0.00606 18 6D 0 0.00117 0.00269 -0.00140 -0.00225 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 -0.00073 0.00282 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 0.00397 0.00000 27 7D-2 0.00043 -0.00073 0.00144 0.00887 0.00000 28 2 C 1S 0.00421 0.00641 -0.00799 0.01422 0.00000 29 2S 0.00641 0.00990 -0.01284 0.02273 0.00000 30 2PX 0.00799 0.01284 -0.01205 0.02698 0.00000 31 2PY -0.01422 -0.02273 0.02698 -0.04907 -0.00000 32 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.01275 33 3S -0.01528 -0.02462 0.03816 -0.06343 -0.00000 34 3PX 0.01284 0.02014 -0.01795 0.03995 0.00000 35 3PY -0.02331 -0.03595 0.04115 -0.07095 -0.00000 36 3PZ -0.00000 -0.00000 0.00000 -0.00000 0.02025 37 4S -0.01343 -0.01886 0.03532 -0.03901 -0.00000 38 4PX 0.00593 0.01003 -0.01676 0.02633 0.00000 39 4PY -0.01376 -0.01945 0.02317 -0.03051 -0.00000 40 4PZ -0.00000 -0.00000 0.00000 -0.00000 0.01144 41 5S 0.00346 0.00843 -0.00678 0.00771 0.00000 42 5PX -0.00300 -0.00392 -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 0.00060 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 0.00318 -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 -0.01047 0.00791 0.00000 54 7D-2 0.00551 0.00741 0.00058 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 -0.00427 -0.00000 57 2PX -0.00577 -0.00958 0.00236 -0.01286 -0.00000 58 2PY 0.00817 0.01325 -0.00574 0.02190 0.00000 59 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00122 60 3S 0.00440 0.00682 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 0.03145 0.00000 63 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00186 64 4S -0.00060 0.00012 0.00158 0.00742 0.00000 65 4PX -0.00861 -0.01485 0.00409 -0.02417 -0.00000 66 4PY 0.00893 0.01537 -0.00847 0.02895 0.00000 67 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00076 68 5S -0.00082 -0.00144 -0.00022 -0.00034 -0.00000 69 5PX -0.00516 -0.00777 0.00667 -0.01236 -0.00000 70 5PY 0.00547 0.00754 -0.00555 0.01220 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 -0.00023 0.00034 -0.00008 0.00000 78 7D+1 -0.00000 0.00000 -0.00000 0.00000 0.00078 79 7D-1 -0.00000 -0.00000 0.00000 -0.00000 0.00090 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 0.01673 0.00000 83 2S 0.00818 0.01401 -0.01443 0.02762 0.00000 84 3S 0.00926 0.01384 -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 -0.01271 -0.01906 -0.00000 90 2PX 0.01407 0.02217 -0.01285 -0.05095 -0.00000 91 2PY 0.02211 0.03488 -0.04923 -0.05690 -0.00000 92 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.07593 93 3S -0.01206 -0.01665 0.03718 0.05537 0.00000 94 3PX 0.02174 0.03293 -0.01783 -0.07303 -0.00000 95 3PY 0.03432 0.05196 -0.07063 -0.08017 0.00000 96 3PZ 0.00000 0.00000 -0.00000 0.00000 0.11239 97 4S -0.00587 0.00543 0.00027 0.00037 0.00000 98 4PX 0.01456 0.01941 -0.01301 -0.04327 -0.00000 99 4PY 0.02627 0.03470 -0.03999 -0.04914 0.00000 100 4PZ 0.00000 0.00000 -0.00000 0.00000 0.09177 101 5S 0.01052 0.01685 -0.01596 -0.01745 -0.00000 102 5PX -0.00194 -0.00223 -0.01209 0.00276 0.00000 103 5PY -0.00466 -0.00539 0.00464 -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 0.00154 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 0.00275 0.00316 -0.00681 0.00186 0.00000 114 7D-2 -0.00491 -0.00565 0.00102 0.00591 0.00000 115 6 H 1S -0.02133 -0.03357 -0.07324 0.00158 0.00000 116 2S -0.03396 -0.04962 -0.10666 0.00250 0.00000 117 3S 0.00685 0.00760 -0.03412 0.01139 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 0.48009 7 3PX -0.00039 0.17576 8 3PY -0.01447 -0.00554 0.18306 9 3PZ -0.00000 -0.00000 0.00000 0.12380 10 4S 0.25592 -0.03344 -0.05624 -0.00000 0.19196 11 4PX -0.01938 0.08277 -0.02164 -0.00000 -0.00809 12 4PY -0.00770 -0.00782 0.07265 0.00000 -0.01660 13 4PZ 0.00000 -0.00000 0.00000 0.08043 -0.00000 14 5S 0.04333 0.00564 -0.01302 -0.00000 0.01609 15 5PX -0.00723 0.01008 -0.00357 -0.00000 -0.00508 16 5PY -0.01250 -0.00681 0.00610 0.00000 -0.00390 17 5PZ -0.00000 -0.00000 0.00000 0.00908 -0.00000 18 6D 0 -0.01014 -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 -0.00204 -0.00769 -0.00124 -0.00000 -0.00056 22 6D-2 0.00432 0.00331 0.01201 0.00000 -0.00390 23 7D 0 0.00103 -0.00227 -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 -0.00905 -0.00767 0.00593 0.00000 -0.01253 27 7D-2 0.00673 0.00134 0.01222 0.00000 -0.00123 28 2 C 1S -0.01528 -0.01284 0.02331 0.00000 -0.01343 29 2S -0.02462 -0.02014 0.03595 0.00000 -0.01886 30 2PX -0.03816 -0.01795 0.04115 0.00000 -0.03532 31 2PY 0.06343 0.03995 -0.07095 -0.00000 0.03901 32 2PZ 0.00000 0.00000 -0.00000 0.02025 0.00000 33 3S 0.06585 0.05789 -0.09648 -0.00000 0.04276 34 3PX -0.05789 -0.02671 0.06073 0.00000 -0.05176 35 3PY 0.09648 0.06073 -0.10324 -0.00000 0.05796 36 3PZ 0.00000 0.00000 -0.00000 0.03209 0.00000 37 4S 0.04276 0.05176 -0.05796 -0.00000 0.02770 38 4PX -0.03160 -0.02439 0.03838 0.00000 -0.03296 39 4PY 0.04645 0.03310 -0.04559 -0.00000 0.02494 40 4PZ 0.00000 0.00000 -0.00000 0.01827 0.00000 41 5S -0.03154 -0.00720 0.01223 0.00000 -0.00887 42 5PX 0.00811 -0.00230 0.00028 0.00000 0.00125 43 5PY -0.00356 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 -0.00062 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 -0.00900 -0.00081 0.00723 0.00000 -0.00723 50 7D 0 -0.00400 0.00124 0.00141 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 -0.01962 -0.01487 0.01130 0.00000 -0.02014 54 7D-2 -0.01652 0.00050 0.01111 0.00000 -0.01244 55 3 O 1S 0.00360 -0.00090 -0.00180 -0.00000 -0.00298 56 2S 0.00572 -0.00129 -0.00373 -0.00000 -0.00256 57 2PX 0.02900 0.00334 -0.01684 -0.00000 0.05159 58 2PY -0.03806 -0.00856 0.02814 0.00000 -0.04128 59 2PZ -0.00000 -0.00000 0.00000 0.00343 -0.00000 60 3S -0.01723 0.00379 0.01503 0.00000 -0.00043 61 3PX 0.04270 0.00452 -0.02475 -0.00000 0.07528 62 3PY -0.05419 -0.01101 0.04030 0.00000 -0.05964 63 3PZ -0.00000 -0.00000 0.00000 0.00516 -0.00000 64 4S -0.00303 0.00228 0.00791 0.00000 -0.00323 65 4PX 0.04615 0.00592 -0.03248 -0.00000 0.06949 66 4PY -0.04704 -0.01267 0.03803 0.00000 -0.05660 67 4PZ -0.00000 -0.00000 0.00000 0.00307 -0.00000 68 5S 0.00411 -0.00078 -0.00037 0.00000 -0.00272 69 5PX 0.02102 0.00963 -0.01746 -0.00000 0.02427 70 5PY -0.01774 -0.00833 0.01744 0.00000 -0.01677 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 0.00155 -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 -0.01406 0.02448 0.00000 -0.03409 83 2S -0.04565 -0.02040 0.04047 0.00000 -0.05116 84 3S -0.03732 -0.02993 0.03679 0.00000 -0.04199 85 4PX 0.00120 -0.00092 -0.00024 -0.00000 0.00195 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 -0.00722 -0.00784 -0.01192 -0.00000 0.03848 89 2S -0.01112 -0.01237 -0.01887 -0.00000 0.05363 90 2PX -0.06591 -0.01951 -0.07222 -0.00000 -0.04241 91 2PY -0.10313 -0.06682 -0.07810 0.00000 -0.02100 92 2PZ -0.00000 -0.00000 0.00000 0.11381 0.00000 93 3S 0.02411 0.03510 0.05363 0.00000 -0.13255 94 3PX -0.09342 -0.02708 -0.10340 -0.00000 -0.05971 95 3PY -0.14628 -0.09574 -0.10972 0.00000 -0.02835 96 3PZ -0.00000 -0.00000 0.00000 0.16846 0.00000 97 4S -0.07752 -0.01325 -0.01866 -0.00000 -0.15154 98 4PX -0.04700 -0.02043 -0.06179 -0.00000 -0.03891 99 4PY -0.08095 -0.05377 -0.06766 0.00000 -0.00838 100 4PZ -0.00000 -0.00000 0.00000 0.13754 0.00000 101 5S -0.05038 -0.02252 -0.02456 -0.00000 -0.02546 102 5PX 0.00314 -0.01733 0.00416 0.00000 -0.00388 103 5PY 0.00877 0.00707 -0.01514 -0.00000 0.00971 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 -0.00059 0.00000 -0.00002 109 6D-2 0.00584 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 -0.01453 -0.00000 113 7D+2 -0.00531 -0.00927 0.00314 0.00000 -0.00031 114 7D-2 0.00947 0.00127 0.00798 0.00000 0.00255 115 6 H 1S 0.09158 -0.10014 0.00388 0.00000 0.06111 116 2S 0.12360 -0.14598 0.00616 0.00000 0.08439 117 3S -0.01248 -0.04820 0.01757 0.00000 -0.01600 118 4PX 0.01997 -0.01333 -0.00160 -0.00000 0.01400 119 4PY 0.00041 -0.00002 0.00488 0.00000 -0.00063 120 4PZ -0.00000 0.00000 0.00000 0.00519 -0.00000 11 12 13 14 15 11 4PX 0.04791 12 4PY -0.00990 0.03342 13 4PZ -0.00000 0.00000 0.05231 14 5S -0.00633 -0.00002 0.00000 0.06422 15 5PX 0.00481 -0.00204 -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 0.00566 0.00000 0.00954 -0.00084 27 7D-2 -0.00233 0.00555 0.00000 0.00742 0.00077 28 2 C 1S -0.00593 0.01376 0.00000 0.00346 0.00300 29 2S -0.01003 0.01945 0.00000 0.00843 0.00392 30 2PX -0.01676 0.02317 0.00000 0.00678 -0.00155 31 2PY 0.02633 -0.03051 -0.00000 -0.00771 0.00025 32 2PZ 0.00000 -0.00000 0.01144 -0.00000 0.00000 33 3S 0.03160 -0.04645 -0.00000 -0.03154 -0.00811 34 3PX -0.02439 0.03310 0.00000 0.00720 -0.00230 35 3PY 0.03838 -0.04559 -0.00000 -0.01223 0.00028 36 3PZ 0.00000 -0.00000 0.01827 -0.00000 0.00000 37 4S 0.03296 -0.02494 -0.00000 -0.00887 -0.00125 38 4PX -0.02120 0.01731 0.00000 -0.00521 -0.00369 39 4PY 0.01731 -0.02209 -0.00000 0.00171 0.00232 40 4PZ 0.00000 -0.00000 0.01018 0.00000 0.00000 41 5S 0.00521 -0.00171 -0.00000 -0.06332 -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 0.00147 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 -0.00318 -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 0.00524 0.00000 0.00000 53 7D+2 -0.01001 0.00448 0.00000 -0.01198 -0.00390 54 7D-2 -0.00012 0.00345 -0.00000 -0.00782 -0.00100 55 3 O 1S 0.00451 0.00849 0.00000 0.01921 0.00120 56 2S 0.00545 0.01023 0.00000 0.02600 0.00116 57 2PX 0.00729 -0.00059 -0.00000 0.06247 0.01277 58 2PY -0.00707 0.00796 0.00000 -0.03332 -0.00992 59 2PZ -0.00000 0.00000 -0.00029 -0.00000 -0.00000 60 3S -0.00967 -0.01786 -0.00000 -0.05915 -0.00058 61 3PX 0.01026 -0.00107 -0.00000 0.09045 0.01851 62 3PY -0.00975 0.01102 0.00000 -0.04904 -0.01433 63 3PZ -0.00000 0.00000 -0.00037 -0.00000 -0.00000 64 4S -0.01259 -0.01630 -0.00000 -0.04846 -0.00045 65 4PX 0.00997 -0.00528 -0.00000 0.08007 0.01651 66 4PY -0.01198 0.01187 0.00000 -0.04267 -0.01280 67 4PZ -0.00000 0.00000 -0.00105 -0.00000 -0.00000 68 5S -0.00356 -0.00022 0.00000 0.00463 0.00114 69 5PX 0.00830 -0.00669 -0.00000 0.01628 0.00469 70 5PY -0.00641 0.00707 0.00000 -0.00531 -0.00169 71 5PZ -0.00000 0.00000 -0.00454 -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 0.01249 0.00000 -0.01388 -0.00637 83 2S -0.02111 0.02023 0.00000 -0.02186 -0.00944 84 3S -0.02303 0.01678 0.00000 -0.01675 -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 0.00632 -0.00000 -0.02339 -0.00535 89 2S 0.01706 0.00816 -0.00000 -0.03152 -0.00789 90 2PX -0.01934 -0.01958 -0.00000 0.05470 0.00416 91 2PY -0.01222 -0.04015 -0.00000 -0.02804 0.00181 92 2PZ -0.00000 -0.00000 0.07452 -0.00000 -0.00000 93 3S -0.03248 -0.01747 -0.00000 0.07116 0.02084 94 3PX -0.02730 -0.02754 -0.00000 0.07912 0.00595 95 3PY -0.01711 -0.05634 -0.00000 -0.04147 0.00234 96 3PZ -0.00000 0.00000 0.11030 -0.00000 -0.00000 97 4S -0.04204 -0.04090 -0.00000 0.05681 0.01777 98 4PX -0.02560 -0.01255 -0.00000 0.07109 0.00464 99 4PY -0.00381 -0.03856 -0.00000 -0.03517 0.00243 100 4PZ -0.00000 0.00000 0.09008 -0.00000 -0.00000 101 5S -0.00892 -0.01227 -0.00000 -0.00482 0.00025 102 5PX -0.01439 0.00550 0.00000 0.01404 -0.00111 103 5PY 0.00677 -0.00777 -0.00000 -0.00407 0.00052 104 5PZ 0.00000 -0.00000 0.00478 -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 -0.00587 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 -0.00548 -0.00075 114 7D-2 -0.00034 0.00248 0.00000 -0.00149 -0.00032 115 6 H 1S -0.05559 0.00703 0.00000 0.01529 -0.00737 116 2S -0.08067 0.01090 0.00000 0.02359 -0.01033 117 3S -0.03291 0.01325 0.00000 0.01300 -0.00413 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 0.00075 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 -0.00060 -0.00000 0.00000 32 2PZ 0.00000 -0.00013 -0.00000 0.00071 -0.00140 33 3S 0.00356 0.00000 -0.00217 -0.00000 0.00000 34 3PX 0.00123 0.00000 0.00062 -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 -0.00147 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 0.00008 -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 -0.00884 -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 0.01848 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 0.00421 0.00000 -0.00026 -0.00000 -0.00000 84 3S 0.00093 0.00000 -0.00000 0.00000 -0.00000 85 4PX -0.00033 -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 -0.02228 -0.00000 0.00245 -0.00000 -0.00000 91 2PY 0.01754 0.00000 0.00371 -0.00000 0.00000 92 2PZ 0.00000 0.00889 0.00000 0.00489 0.00687 93 3S -0.00151 -0.00000 -0.00667 0.00000 0.00000 94 3PX -0.03241 -0.00000 0.00352 -0.00000 -0.00000 95 3PY 0.02546 0.00000 0.00530 -0.00000 0.00000 96 3PZ 0.00000 0.01316 0.00000 0.00724 0.01017 97 4S -0.00021 -0.00000 -0.00244 0.00000 -0.00000 98 4PX -0.02830 -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 -0.00003 -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 0.00023 -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 -0.00115 -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 0.00169 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 0.00318 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 -0.00900 -0.00400 -0.00000 0.00000 34 3PX 0.00464 0.00081 -0.00124 -0.00000 -0.00000 35 3PY -0.00537 -0.00723 -0.00141 -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 -0.00524 41 5S -0.00570 -0.00318 -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 -0.00056 -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 0.00056 -0.00064 0.00286 0.00000 0.00000 58 2PY -0.00108 0.00292 -0.00182 0.00000 -0.00000 59 2PZ 0.00000 0.00000 -0.00000 0.00043 -0.00926 60 3S 0.00038 0.00203 0.00106 -0.00000 -0.00000 61 3PX 0.00091 -0.00094 0.00416 0.00000 0.00000 62 3PY -0.00160 0.00422 -0.00266 0.00000 -0.00000 63 3PZ 0.00000 0.00000 -0.00000 0.00064 -0.01370 64 4S 0.00249 0.00169 0.00088 -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 -0.01128 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 0.00165 -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 0.00080 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 -0.00568 0.01219 -0.00033 0.00000 -0.00000 94 3PX 0.02020 0.00125 0.00234 -0.00000 -0.00000 95 3PY -0.00677 -0.01591 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 -0.00811 -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 0.00187 0.00046 -0.00000 -0.00000 103 5PY -0.00192 -0.00160 -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 0.00050 0.00161 -0.00000 -0.00000 116 2S 0.01033 0.00076 0.00243 -0.00000 -0.00000 117 3S 0.00769 0.00267 0.00051 -0.00000 -0.00000 118 4PX 0.00054 -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 0.01047 -0.00058 -0.00141 -0.00223 0.09361 31 2PY -0.00791 -0.00789 -0.00052 -0.00145 0.00326 32 2PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 33 3S -0.01962 -0.01652 -0.08715 -0.15358 0.00375 34 3PX 0.01487 -0.00050 -0.00287 -0.00307 0.12807 35 3PY -0.01130 -0.01111 -0.00770 -0.00953 -0.00030 36 3PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 37 4S -0.02014 -0.01244 -0.05300 -0.08696 0.02925 38 4PX 0.01001 0.00012 -0.00960 -0.01169 0.05923 39 4PY -0.00448 -0.00345 -0.00629 -0.00693 -0.00461 40 4PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 41 5S -0.01198 -0.00782 -0.00755 -0.01388 -0.00564 42 5PX 0.00390 0.00100 -0.00470 -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 0.00008 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 -0.00073 -0.00282 50 7D 0 -0.00056 -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 0.00546 -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 0.01271 57 2PX -0.00961 0.00505 -0.01407 -0.02217 -0.01285 58 2PY 0.00189 0.00051 -0.02211 -0.03488 -0.04923 59 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 60 3S 0.00186 0.00128 -0.01206 -0.01665 -0.03718 61 3PX -0.01369 0.00731 -0.02174 -0.03293 -0.01783 62 3PY 0.00281 0.00065 -0.03432 -0.05196 -0.07063 63 3PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 64 4S 0.00928 0.00077 -0.00587 0.00543 -0.00027 65 4PX -0.01040 0.00591 -0.01456 -0.01941 -0.01301 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 0.01685 0.01596 69 5PX -0.00524 0.00066 0.00194 0.00223 -0.01209 70 5PY 0.00315 0.00088 0.00466 0.00539 0.00464 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 -0.00154 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 0.00275 0.00316 0.00681 81 7D-2 -0.00010 0.00031 -0.00491 -0.00565 -0.00102 82 4 H 1S 0.00773 -0.00385 -0.02133 -0.03357 0.07324 83 2S 0.01115 -0.00539 -0.03396 -0.04962 0.10666 84 3S 0.01327 0.00056 0.00685 0.00760 0.03412 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 0.03314 0.00520 0.00577 0.00958 0.00236 91 2PY -0.02005 -0.01419 -0.00817 -0.01325 -0.00574 92 2PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 93 3S -0.00145 0.01045 0.00440 0.00682 -0.00242 94 3PX 0.04803 0.00769 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 0.00389 0.00296 -0.00060 0.00012 -0.00158 98 4PX 0.04087 0.00928 0.00861 0.01485 0.00409 99 4PY -0.02838 -0.01516 -0.00893 -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 0.00022 102 5PX 0.01142 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 -0.00023 -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 0.01092 0.00296 0.00564 0.00932 0.00997 116 2S 0.01635 0.00452 0.00818 0.01401 0.01443 117 3S 0.01920 0.00446 0.00926 0.01384 0.02081 118 4PX 0.00017 0.00012 -0.00009 0.00007 -0.00060 119 4PY -0.00004 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 0.09212 32 2PZ 0.00000 0.05476 33 3S 0.00344 0.00000 0.48009 34 3PX 0.00056 -0.00000 0.00039 0.17576 35 3PY 0.12937 0.00000 0.01447 -0.00554 0.18306 36 3PZ 0.00000 0.08233 0.00000 -0.00000 0.00000 37 4S 0.04047 0.00000 0.25592 0.03344 0.05624 38 4PX -0.01469 -0.00000 0.01938 0.08277 -0.02164 39 4PY 0.05006 0.00000 0.00770 -0.00782 0.07265 40 4PZ 0.00000 0.05351 -0.00000 -0.00000 0.00000 41 5S 0.00791 0.00000 0.04333 -0.00564 0.01302 42 5PX -0.00220 -0.00000 0.00723 0.01008 -0.00357 43 5PY 0.00401 0.00000 0.01250 -0.00681 0.00610 44 5PZ 0.00000 0.00606 0.00000 -0.00000 0.00000 45 6D 0 0.00225 -0.00000 -0.01014 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 -0.00204 0.00769 0.00124 49 6D-2 -0.00887 -0.00000 0.00432 -0.00331 -0.01201 50 7D 0 0.00073 -0.00000 0.00103 0.00227 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 -0.00397 -0.00000 -0.00905 0.00767 -0.00593 54 7D-2 -0.00887 -0.00000 0.00673 -0.00134 -0.01222 55 3 O 1S 0.01183 0.00000 -0.00722 0.00784 0.01192 56 2S 0.01906 0.00000 -0.01112 0.01237 0.01887 57 2PX -0.05095 -0.00000 0.06591 -0.01951 -0.07222 58 2PY -0.05690 -0.00000 0.10313 -0.06682 -0.07810 59 2PZ -0.00000 0.07593 0.00000 -0.00000 0.00000 60 3S -0.05537 -0.00000 0.02411 -0.03510 -0.05363 61 3PX -0.07303 -0.00000 0.09342 -0.02708 -0.10340 62 3PY -0.08017 0.00000 0.14628 -0.09574 -0.10972 63 3PZ 0.00000 0.11239 0.00000 -0.00000 0.00000 64 4S -0.00037 -0.00000 -0.07752 0.01325 0.01866 65 4PX -0.04327 -0.00000 0.04700 -0.02043 -0.06179 66 4PY -0.04914 0.00000 0.08095 -0.05377 -0.06766 67 4PZ 0.00000 0.09177 0.00000 -0.00000 0.00000 68 5S 0.01745 0.00000 -0.05038 0.02252 0.02456 69 5PX 0.00276 0.00000 -0.00314 -0.01733 0.00416 70 5PY -0.01042 -0.00000 -0.00877 0.00707 -0.01514 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 0.00059 76 6D-2 -0.00397 -0.00000 0.00584 -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 -0.00186 -0.00000 -0.00531 0.00927 -0.00314 81 7D-2 -0.00591 -0.00000 0.00947 -0.00127 -0.00798 82 4 H 1S -0.00158 -0.00000 0.09158 0.10014 -0.00388 83 2S -0.00250 -0.00000 0.12360 0.14598 -0.00616 84 3S -0.01139 -0.00000 -0.01248 0.04820 -0.01757 85 4PX -0.00122 -0.00000 -0.01997 -0.01333 -0.00160 86 4PY 0.00344 0.00000 -0.00041 -0.00002 0.00488 87 4PZ 0.00000 0.00345 0.00000 0.00000 0.00000 88 5 O 1S 0.00267 0.00000 0.00360 0.00090 0.00180 89 2S 0.00427 0.00000 0.00572 0.00129 0.00373 90 2PX -0.01286 -0.00000 -0.02900 0.00334 -0.01684 91 2PY 0.02190 0.00000 0.03806 -0.00856 0.02814 92 2PZ 0.00000 0.00122 0.00000 -0.00000 0.00000 93 3S -0.01325 -0.00000 -0.01723 -0.00379 -0.01503 94 3PX -0.01890 -0.00000 -0.04270 0.00452 -0.02475 95 3PY 0.03145 0.00000 0.05419 -0.01101 0.04030 96 3PZ 0.00000 0.00186 0.00000 -0.00000 0.00000 97 4S -0.00742 -0.00000 -0.00303 -0.00228 -0.00791 98 4PX -0.02417 -0.00000 -0.04615 0.00592 -0.03248 99 4PY 0.02895 0.00000 0.04704 -0.01267 0.03803 100 4PZ 0.00000 0.00076 0.00000 -0.00000 0.00000 101 5S 0.00034 0.00000 0.00411 0.00078 0.00037 102 5PX -0.01236 -0.00000 -0.02102 0.00963 -0.01746 103 5PY 0.01220 0.00000 0.01774 -0.00833 0.01744 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 -0.00078 -0.00000 0.00000 -0.00000 112 7D-1 0.00000 -0.00090 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 -0.01673 -0.00000 -0.02969 0.01406 -0.02448 116 2S -0.02762 -0.00000 -0.04565 0.02040 -0.04047 117 3S -0.02543 -0.00000 -0.03732 0.02993 -0.03679 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 0.12380 37 4S 0.00000 0.19196 38 4PX -0.00000 0.00809 0.04791 39 4PY 0.00000 0.01660 -0.00990 0.03342 40 4PZ 0.08043 0.00000 -0.00000 0.00000 0.05231 41 5S 0.00000 0.01609 0.00633 0.00002 -0.00000 42 5PX -0.00000 0.00508 0.00481 -0.00204 -0.00000 43 5PY 0.00000 0.00390 -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 -0.01253 0.00902 -0.00566 -0.00000 54 7D-2 -0.00000 -0.00123 0.00233 -0.00555 -0.00000 55 3 O 1S 0.00000 0.03848 -0.01379 -0.00632 0.00000 56 2S 0.00000 0.05363 -0.01706 -0.00816 0.00000 57 2PX -0.00000 0.04241 -0.01934 -0.01958 -0.00000 58 2PY 0.00000 0.02100 -0.01222 -0.04015 -0.00000 59 2PZ 0.11381 -0.00000 -0.00000 -0.00000 0.07452 60 3S -0.00000 -0.13255 0.03248 0.01747 0.00000 61 3PX -0.00000 0.05971 -0.02730 -0.02754 -0.00000 62 3PY 0.00000 0.02835 -0.01711 -0.05634 -0.00000 63 3PZ 0.16846 -0.00000 -0.00000 0.00000 0.11030 64 4S 0.00000 -0.15154 0.04204 0.04090 0.00000 65 4PX -0.00000 0.03891 -0.02560 -0.01255 -0.00000 66 4PY 0.00000 0.00838 -0.00381 -0.03856 -0.00000 67 4PZ 0.13754 -0.00000 -0.00000 0.00000 0.09008 68 5S 0.00000 -0.02546 0.00892 0.01227 0.00000 69 5PX 0.00000 0.00388 -0.01439 0.00550 0.00000 70 5PY -0.00000 -0.00971 0.00677 -0.00777 -0.00000 71 5PZ 0.00706 -0.00000 0.00000 -0.00000 0.00478 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 0.00587 79 7D-1 0.01453 -0.00000 -0.00000 0.00000 0.00949 80 7D+2 -0.00000 -0.00031 0.00309 -0.00073 -0.00000 81 7D-2 -0.00000 0.00255 0.00034 -0.00248 -0.00000 82 4 H 1S -0.00000 0.06111 0.05559 -0.00703 -0.00000 83 2S -0.00000 0.08439 0.08067 -0.01090 -0.00000 84 3S -0.00000 -0.01600 0.03291 -0.01325 -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 -0.00298 -0.00451 -0.00849 -0.00000 89 2S 0.00000 -0.00256 -0.00545 -0.01023 -0.00000 90 2PX -0.00000 -0.05159 0.00729 -0.00059 -0.00000 91 2PY 0.00000 0.04128 -0.00707 0.00796 0.00000 92 2PZ 0.00343 0.00000 -0.00000 0.00000 -0.00029 93 3S -0.00000 -0.00043 0.00967 0.01786 0.00000 94 3PX -0.00000 -0.07528 0.01026 -0.00107 -0.00000 95 3PY 0.00000 0.05964 -0.00975 0.01102 0.00000 96 3PZ 0.00516 0.00000 -0.00000 0.00000 -0.00037 97 4S -0.00000 -0.00323 0.01259 0.01630 0.00000 98 4PX -0.00000 -0.06949 0.00997 -0.00528 -0.00000 99 4PY 0.00000 0.05660 -0.01198 0.01187 0.00000 100 4PZ 0.00307 0.00000 -0.00000 0.00000 -0.00105 101 5S -0.00000 -0.00272 0.00356 0.00022 -0.00000 102 5PX -0.00000 -0.02427 0.00830 -0.00669 -0.00000 103 5PY 0.00000 0.01677 -0.00641 0.00707 0.00000 104 5PZ -0.00668 0.00000 -0.00000 0.00000 -0.00454 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 -0.00155 -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 -0.01249 -0.00000 116 2S -0.00000 -0.05116 0.02111 -0.02023 -0.00000 117 3S -0.00000 -0.04199 0.02303 -0.01678 -0.00000 118 4PX -0.00000 -0.00195 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 0.06422 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 -0.00075 0.00000 53 7D+2 0.00954 0.00084 0.00502 0.00000 0.00013 54 7D-2 0.00742 -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 -0.05470 0.00416 -0.02228 -0.00000 -0.00245 58 2PY 0.02804 0.00181 0.01754 0.00000 -0.00371 59 2PZ 0.00000 -0.00000 0.00000 0.00889 -0.00000 60 3S 0.07116 -0.02084 0.00151 0.00000 -0.00667 61 3PX -0.07912 0.00595 -0.03241 -0.00000 -0.00352 62 3PY 0.04147 0.00234 0.02546 0.00000 -0.00530 63 3PZ 0.00000 -0.00000 0.00000 0.01316 -0.00000 64 4S 0.05681 -0.01777 0.00021 0.00000 -0.00244 65 4PX -0.07109 0.00464 -0.02830 -0.00000 -0.00192 66 4PY 0.03517 0.00243 0.02158 0.00000 -0.00299 67 4PZ 0.00000 -0.00000 0.00000 0.01077 -0.00000 68 5S -0.00482 -0.00025 -0.00244 -0.00000 0.00133 69 5PX -0.01404 -0.00111 -0.00617 -0.00000 -0.00001 70 5PY 0.00407 0.00052 0.00197 0.00000 0.00003 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 -0.00023 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 -0.00548 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 0.01529 0.00737 0.00347 -0.00000 -0.00096 83 2S 0.02359 0.01033 0.00542 0.00000 -0.00115 84 3S 0.01300 0.00413 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 0.01921 -0.00120 0.00508 0.00000 0.00004 89 2S 0.02600 -0.00116 0.00731 0.00000 0.00004 90 2PX -0.06247 0.01277 -0.00884 -0.00000 -0.00057 91 2PY 0.03332 -0.00992 0.00075 0.00000 0.00080 92 2PZ 0.00000 -0.00000 0.00000 -0.00212 0.00000 93 3S -0.05915 0.00058 -0.01848 -0.00000 0.00002 94 3PX -0.09045 0.01851 -0.01275 -0.00000 -0.00083 95 3PY 0.04904 -0.01433 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 -0.08007 0.01651 -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 0.00463 -0.00114 0.00056 0.00000 0.00003 102 5PX -0.01628 0.00469 -0.00178 -0.00000 -0.00011 103 5PY 0.00531 -0.00169 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 -0.01388 0.00637 -0.00260 -0.00000 -0.00020 116 2S -0.02186 0.00944 -0.00421 -0.00000 -0.00026 117 3S -0.01675 0.00727 -0.00093 -0.00000 -0.00000 118 4PX -0.00108 0.00053 -0.00033 -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 0.00169 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 -0.00080 -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 -0.00568 0.01219 -0.00033 61 3PX 0.00000 0.00000 -0.02020 -0.00125 -0.00234 62 3PY 0.00000 -0.00000 0.00677 0.01591 -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 0.00811 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 -0.00187 -0.00046 70 5PY 0.00000 -0.00000 0.00192 0.00160 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 0.00050 0.00161 83 2S -0.00000 -0.00000 0.01033 0.00076 0.00243 84 3S -0.00000 -0.00000 0.00769 0.00267 0.00051 85 4PX 0.00000 0.00000 -0.00054 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 -0.00056 0.00064 -0.00286 91 2PY -0.00000 0.00000 0.00108 -0.00292 0.00182 92 2PZ 0.00008 0.00345 -0.00000 -0.00000 0.00000 93 3S 0.00000 -0.00000 0.00038 0.00203 0.00106 94 3PX 0.00000 -0.00000 -0.00091 0.00094 -0.00416 95 3PY -0.00000 0.00000 0.00160 -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 0.00088 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 0.00165 -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 -0.03314 -0.00520 0.00592 58 2PY 0.00000 -0.00000 0.02005 0.01419 0.00942 59 2PZ -0.00681 -0.00910 0.00000 0.00000 0.00000 60 3S 0.00000 -0.00000 -0.00145 0.01045 -0.13423 61 3PX 0.00000 0.00000 -0.04803 -0.00769 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 0.00389 0.00296 -0.14266 65 4PX 0.00000 0.00000 -0.04087 -0.00928 0.00540 66 4PY -0.00000 -0.00000 0.02838 0.01516 0.00586 67 4PZ -0.00822 -0.01109 0.00000 0.00000 0.00000 68 5S -0.00000 0.00000 0.00112 -0.00296 -0.00484 69 5PX 0.00000 0.00000 -0.01142 -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 0.01092 0.00296 0.00267 83 2S -0.00000 -0.00000 0.01635 0.00452 0.00347 84 3S -0.00000 -0.00000 0.01920 0.00446 0.00345 85 4PX 0.00000 0.00000 -0.00017 -0.00012 -0.00015 86 4PY -0.00000 0.00000 0.00004 -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 0.00961 -0.00505 -0.00035 91 2PY -0.00000 0.00000 -0.00189 -0.00051 0.00183 92 2PZ -0.00043 0.00926 -0.00000 -0.00000 0.00000 93 3S -0.00000 -0.00000 0.00186 0.00128 -0.00039 94 3PX -0.00000 -0.00000 0.01369 -0.00731 -0.00076 95 3PY -0.00000 0.00000 -0.00281 -0.00065 0.00293 96 3PZ -0.00064 0.01370 -0.00000 -0.00000 0.00000 97 4S -0.00000 -0.00000 0.00928 0.00077 -0.00398 98 4PX -0.00000 -0.00000 0.01040 -0.00591 -0.00023 99 4PY 0.00000 0.00000 -0.00661 -0.00034 0.00302 100 4PZ -0.00045 0.01128 -0.00000 -0.00000 0.00000 101 5S -0.00000 -0.00000 0.00463 0.00070 -0.00465 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 0.01115 -0.00539 0.00145 117 3S -0.00000 -0.00000 0.01327 0.00056 0.00086 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 0.16892 58 2PY 0.01467 -0.01918 0.15333 59 2PZ 0.00000 -0.00000 0.00000 0.11050 60 3S -0.22730 -0.02631 -0.04378 -0.00000 0.70273 61 3PX 0.01080 0.24365 -0.03032 -0.00000 -0.03287 62 3PY 0.01775 -0.03079 0.21859 0.00000 -0.05631 63 3PZ 0.00000 -0.00000 0.00000 0.16355 -0.00000 64 4S -0.21858 -0.08193 -0.10456 -0.00000 0.60463 65 4PX 0.00976 0.19222 -0.04789 -0.00000 -0.03226 66 4PY 0.01256 -0.05580 0.15688 0.00000 -0.04946 67 4PZ 0.00000 -0.00000 0.00000 0.13379 -0.00000 68 5S -0.00879 -0.02224 -0.03853 -0.00000 0.02992 69 5PX -0.00045 0.03822 -0.02129 -0.00000 0.00035 70 5PY -0.00015 -0.01242 0.01371 0.00000 -0.00017 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 -0.00230 -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 -0.00241 81 7D-2 -0.00233 0.00861 0.00342 -0.00000 0.00588 82 4 H 1S 0.00461 -0.02565 0.00257 0.00000 -0.01590 83 2S 0.00659 -0.04046 0.00317 0.00000 -0.02452 84 3S 0.00370 -0.05644 0.02364 0.00000 -0.00487 85 4PX -0.00065 -0.00059 0.00107 -0.00000 0.00355 86 4PY 0.00103 -0.00230 -0.00203 0.00000 -0.00167 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 0.00394 0.00204 0.00000 0.00185 91 2PY 0.00308 0.00204 -0.01339 -0.00000 -0.01044 92 2PZ 0.00000 0.00000 -0.00000 -0.02233 -0.00000 93 3S -0.00085 -0.00185 0.01044 0.00000 0.00297 94 3PX -0.00117 0.00633 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 -0.03298 -0.00000 97 4S -0.00494 -0.01617 0.01408 0.00000 0.00871 98 4PX -0.00033 0.01190 0.00366 0.00000 0.00093 99 4PY 0.00442 0.00738 -0.01968 -0.00000 -0.01237 100 4PZ 0.00000 0.00000 -0.00000 -0.02804 -0.00000 101 5S -0.00596 -0.01131 0.00419 0.00000 0.01203 102 5PX 0.00048 -0.00329 0.00486 0.00000 0.00008 103 5PY 0.00183 0.00229 -0.00445 -0.00000 -0.00588 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 0.00077 0.00056 -0.00106 -0.00000 -0.00307 116 2S 0.00244 0.00406 0.00004 -0.00000 -0.00800 117 3S 0.00042 -0.01787 0.01295 0.00000 0.00196 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 0.35152 62 3PY -0.04814 0.31177 63 3PZ -0.00000 0.00000 0.24207 64 4S -0.11254 -0.14254 -0.00000 0.58310 65 4PX 0.27769 -0.07213 -0.00000 -0.08081 0.22478 66 4PY -0.08312 0.22432 0.00000 -0.09409 -0.08943 67 4PZ -0.00000 0.00000 0.19803 -0.00000 -0.00000 68 5S -0.03121 -0.05428 -0.00000 0.05511 -0.01787 69 5PX 0.05538 -0.03098 -0.00000 -0.00545 0.04786 70 5PY -0.01809 0.01968 0.00000 -0.00093 -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 0.00298 -0.00000 0.00000 74 6D-1 -0.00000 0.00000 0.00462 0.00000 -0.00000 75 6D+2 0.00232 -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 -0.00674 0.00000 0.00346 -0.00173 78 7D+1 -0.00000 0.00000 0.01260 -0.00000 -0.00000 79 7D-1 -0.00000 0.00000 0.02050 0.00000 -0.00000 80 7D+2 0.01307 -0.01413 -0.00000 -0.00043 0.01137 81 7D-2 0.01241 0.00476 -0.00000 -0.00036 0.00877 82 4 H 1S -0.03697 0.00371 0.00000 -0.00619 -0.03677 83 2S -0.05831 0.00466 0.00000 -0.00842 -0.05694 84 3S -0.08159 0.03440 0.00000 0.01056 -0.06998 85 4PX -0.00086 0.00157 -0.00000 0.00337 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 -0.00398 0.00023 89 2S 0.00117 -0.00476 -0.00000 -0.00494 0.00033 90 2PX 0.00633 0.00276 0.00000 0.01617 0.01190 91 2PY 0.00277 -0.01978 -0.00000 -0.01408 0.00366 92 2PZ 0.00000 -0.00000 -0.03298 -0.00000 0.00000 93 3S -0.00317 0.01543 0.00000 0.00871 -0.00093 94 3PX 0.01008 0.00372 0.00000 0.02365 0.01794 95 3PY 0.00372 -0.02918 -0.00000 -0.02052 0.00493 96 3PZ 0.00000 -0.00000 -0.04869 -0.00000 0.00000 97 4S -0.02365 0.02052 0.00000 0.01694 -0.01617 98 4PX 0.01794 0.00493 0.00000 0.01617 0.02170 99 4PY 0.01038 -0.02877 -0.00000 -0.01863 0.00948 100 4PZ 0.00000 -0.00000 -0.04141 -0.00000 0.00000 101 5S -0.01628 0.00609 0.00000 0.01237 -0.01299 102 5PX -0.00457 0.00688 0.00000 0.00491 -0.00320 103 5PY 0.00325 -0.00636 -0.00000 -0.00614 0.00354 104 5PZ 0.00000 -0.00000 -0.01202 -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 -0.00183 115 6 H 1S 0.00130 -0.00209 -0.00000 0.00473 0.00246 116 2S 0.00652 -0.00089 -0.00000 0.00215 0.00696 117 3S -0.02555 0.01845 0.00000 0.01127 -0.02161 118 4PX 0.00275 -0.00212 -0.00000 -0.00025 0.00263 119 4PY 0.00260 -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 0.16967 67 4PZ 0.00000 0.16200 68 5S -0.03278 -0.00000 0.01612 69 5PX -0.03088 -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 0.01030 -0.00000 -0.00000 0.00000 79 7D-1 0.00000 0.01676 -0.00000 -0.00000 0.00000 80 7D+2 -0.01109 -0.00000 0.00153 0.00201 -0.00060 81 7D-2 0.00157 -0.00000 -0.00208 0.00109 -0.00011 82 4 H 1S 0.01214 0.00000 0.00244 -0.01958 0.00652 83 2S 0.01793 0.00000 0.00415 -0.02901 0.00992 84 3S 0.03986 0.00000 0.00559 -0.02282 0.01104 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 -0.00465 -0.00056 -0.00108 89 2S -0.00442 -0.00000 -0.00596 -0.00048 -0.00183 90 2PX 0.00738 0.00000 0.01131 -0.00329 0.00229 91 2PY -0.01968 -0.00000 -0.00419 0.00486 -0.00445 92 2PZ -0.00000 -0.02804 -0.00000 0.00000 -0.00000 93 3S 0.01237 0.00000 0.01203 -0.00008 0.00588 94 3PX 0.01038 0.00000 0.01628 -0.00457 0.00325 95 3PY -0.02877 -0.00000 -0.00609 0.00688 -0.00636 96 3PZ -0.00000 -0.04141 -0.00000 0.00000 -0.00000 97 4S 0.01863 0.00000 0.01237 -0.00491 0.00614 98 4PX 0.00948 0.00000 0.01299 -0.00320 0.00354 99 4PY -0.02885 -0.00000 -0.00615 0.00849 -0.00658 100 4PZ -0.00000 -0.03517 -0.00000 0.00000 -0.00000 101 5S 0.00615 0.00000 0.00137 -0.00345 0.00139 102 5PX 0.00849 0.00000 0.00345 -0.00413 0.00306 103 5PY -0.00658 -0.00000 -0.00139 0.00306 -0.00278 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 0.00233 0.00000 0.00430 -0.00440 0.00315 116 2S 0.00451 0.00000 0.00550 -0.00609 0.00485 117 3S 0.02208 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 -0.01202 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 0.00066 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 0.08149 83 2S 0.00024 0.11725 0.16908 84 3S -0.00161 0.03906 0.05760 0.04273 85 4PX -0.00023 -0.01141 -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 0.00086 0.00005 89 2S -0.00015 0.00077 0.00244 0.00042 -0.00007 90 2PX 0.00115 -0.00056 -0.00406 0.01787 0.00186 91 2PY -0.00095 0.00106 -0.00004 -0.01295 -0.00142 92 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 93 3S 0.00056 -0.00307 -0.00800 0.00196 0.00081 94 3PX 0.00169 -0.00130 -0.00652 0.02555 0.00275 95 3PY -0.00139 0.00209 0.00089 -0.01845 -0.00212 96 3PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 97 4S 0.00011 0.00473 0.00215 0.01127 0.00025 98 4PX 0.00183 -0.00246 -0.00696 0.02161 0.00263 99 4PY -0.00112 -0.00233 -0.00451 -0.02208 -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 -0.00315 -0.00485 -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 0.01417 0.02627 0.00099 117 3S 0.00015 0.01817 0.02627 0.03049 -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 0.16892 91 2PY -0.00026 0.00000 -0.00942 -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 0.00260 0.00000 -0.00663 -0.01080 0.24365 95 3PY -0.00041 0.00000 -0.01086 -0.01775 -0.03079 96 3PZ 0.00000 0.00040 -0.00000 -0.00000 -0.00000 97 4S 0.00048 0.00000 -0.14266 -0.21858 0.08193 98 4PX 0.00180 0.00000 -0.00540 -0.00976 0.19222 99 4PY -0.00048 0.00000 -0.00586 -0.01256 -0.05580 100 4PZ 0.00000 0.00028 -0.00000 -0.00000 -0.00000 101 5S 0.00012 0.00000 -0.00484 -0.00879 0.02224 102 5PX 0.00012 -0.00000 0.00051 0.00045 0.03822 103 5PY 0.00025 0.00000 0.00021 0.00015 -0.01242 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 0.00230 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 0.05644 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 0.11050 93 3S 0.04378 0.00000 0.70273 94 3PX -0.03032 -0.00000 0.03287 0.35152 95 3PY 0.21859 0.00000 0.05631 -0.04814 0.31177 96 3PZ 0.00000 0.16355 0.00000 -0.00000 0.00000 97 4S 0.10456 0.00000 0.60463 0.11254 0.14254 98 4PX -0.04789 -0.00000 0.03226 0.27769 -0.07213 99 4PY 0.15688 0.00000 0.04946 -0.08312 0.22432 100 4PZ 0.00000 0.13379 0.00000 -0.00000 0.00000 101 5S 0.03853 0.00000 0.02992 0.03121 0.05428 102 5PX -0.02129 -0.00000 -0.00035 0.05538 -0.03098 103 5PY 0.01371 0.00000 0.00017 -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 -0.00232 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 0.00674 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 -0.00241 -0.01307 0.01413 114 7D-2 -0.00342 0.00000 0.00588 -0.01241 -0.00476 115 6 H 1S -0.00257 -0.00000 -0.01590 0.03697 -0.00371 116 2S -0.00317 -0.00000 -0.02452 0.05831 -0.00466 117 3S -0.02364 -0.00000 -0.00487 0.08159 -0.03440 118 4PX 0.00107 -0.00000 -0.00355 -0.00086 0.00157 119 4PY -0.00203 0.00000 0.00167 -0.00329 -0.00284 120 4PZ -0.00000 0.00475 0.00000 -0.00000 -0.00000 96 97 98 99 100 96 3PZ 0.24207 97 4S 0.00000 0.58310 98 4PX -0.00000 0.08081 0.22478 99 4PY 0.00000 0.09409 -0.08943 0.16967 100 4PZ 0.19803 0.00000 -0.00000 0.00000 0.16200 101 5S 0.00000 0.05511 0.01787 0.03278 0.00000 102 5PX -0.00000 0.00545 0.04786 -0.03088 -0.00000 103 5PY 0.00000 0.00093 -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 -0.00298 -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 -0.01260 -0.00000 0.00000 -0.00000 -0.01030 112 7D-1 -0.02050 0.00000 0.00000 -0.00000 -0.01676 113 7D+2 0.00000 -0.00043 -0.01137 0.01109 0.00000 114 7D-2 0.00000 -0.00036 -0.00877 -0.00157 0.00000 115 6 H 1S -0.00000 -0.00619 0.03677 -0.01214 -0.00000 116 2S -0.00000 -0.00842 0.05694 -0.01793 -0.00000 117 3S -0.00000 0.01056 0.06998 -0.03986 -0.00000 118 4PX -0.00000 -0.00337 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 0.00244 0.01958 -0.00652 -0.00000 0.00031 116 2S 0.00415 0.02901 -0.00992 -0.00000 0.00052 117 3S 0.00559 0.02282 -0.01104 -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 0.00066 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 0.08149 116 2S -0.00000 -0.00000 0.00302 0.00024 0.11725 117 3S -0.00000 0.00000 -0.00124 -0.00161 0.03906 118 4PX 0.00000 -0.00000 0.00043 0.00023 0.01141 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 0.05760 0.04273 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 0.09361 4 2PY 0.00000 0.00000 -0.00000 0.09212 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 0.08139 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05179 10 4S -0.00815 -0.01627 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 0.00097 0.00337 0.00000 34 3PX -0.00019 -0.00034 0.00007 0.00278 0.00000 35 3PY -0.00073 -0.00127 0.00286 0.00828 0.00000 36 3PZ -0.00000 -0.00000 0.00000 0.00000 0.00059 37 4S -0.00065 -0.00109 0.00122 0.00282 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 0.00020 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 0.00143 -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 0.00847 0.01119 -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 -0.00182 -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 0.01835 -0.00000 0.00000 117 3S 0.00054 0.00071 0.00228 -0.00001 0.00000 118 4PX -0.00056 -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 0.48009 7 3PX 0.00000 0.17576 8 3PY 0.00000 0.00000 0.18306 9 3PZ 0.00000 0.00000 0.00000 0.12380 10 4S 0.19826 0.00000 0.00000 0.00000 0.19196 11 4PX 0.00000 0.05409 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.04748 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.05256 0.00000 14 5S 0.01777 0.00000 0.00000 0.00000 0.01246 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 0.00205 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 0.00097 0.00007 0.00286 0.00000 0.00122 31 2PY 0.00337 0.00278 0.00828 0.00000 0.00282 32 2PZ 0.00000 0.00000 0.00000 0.00059 0.00000 33 3S 0.00884 0.00670 0.02343 0.00000 0.01308 34 3PX 0.00670 -0.00092 0.01271 0.00000 0.00631 35 3PY 0.02343 0.01271 0.03151 0.00000 0.01484 36 3PZ 0.00000 0.00000 0.00000 0.00431 0.00000 37 4S 0.01308 0.00631 0.01484 0.00000 0.01513 38 4PX 0.00702 -0.00413 0.00715 -0.00000 0.00851 39 4PY 0.02168 0.00616 0.00606 0.00000 0.01353 40 4PZ 0.00000 -0.00000 0.00000 0.00471 0.00000 41 5S -0.00927 -0.00030 -0.00108 -0.00000 -0.00519 42 5PX -0.00113 -0.00033 0.00001 -0.00000 -0.00029 43 5PY -0.00104 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 0.00043 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 -0.00179 -0.00000 -0.00759 84 3S -0.00548 -0.00357 -0.00341 -0.00000 -0.01406 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 0.00023 0.00611 0.00000 0.00104 91 2PY 0.00588 0.00565 0.00679 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 0.02678 0.00000 0.00586 95 3PY 0.03372 0.02480 0.02456 0.00000 0.00428 96 3PZ 0.00000 0.00000 0.00000 0.02934 -0.00000 97 4S -0.03035 -0.00309 -0.00669 -0.00000 -0.08855 98 4PX 0.01508 -0.00370 0.01816 0.00000 0.01034 99 4PY 0.03991 0.01580 0.00535 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 0.01636 0.03746 -0.00001 0.00000 0.01600 116 2S 0.05123 0.07086 -0.00002 0.00000 0.04826 117 3S -0.00571 0.01125 -0.00003 0.00000 -0.01202 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 0.04791 12 4PY 0.00000 0.03342 13 4PZ 0.00000 0.00000 0.05231 14 5S 0.00000 0.00000 0.00000 0.06422 15 5PX 0.00314 0.00000 0.00000 0.00000 0.00313 16 5PY 0.00000 -0.00010 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 0.00606 0.00000 -0.00108 0.00001 36 3PZ 0.00000 0.00000 0.00471 -0.00000 -0.00000 37 4S 0.00851 0.01353 0.00000 -0.00519 -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 -0.05278 -0.00184 42 5PX -0.00163 0.00025 -0.00000 -0.00184 -0.00025 43 5PY 0.00020 -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 -0.00140 -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 -0.01348 -0.00000 65 4PX 0.00137 -0.00000 0.00000 -0.00000 0.00324 66 4PY -0.00000 -0.00453 -0.00000 -0.00791 -0.00000 67 4PZ 0.00000 -0.00000 -0.00015 -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 -0.00255 -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 -0.00409 -0.00000 -0.00572 -0.00303 84 3S -0.00811 -0.00459 -0.00000 -0.00850 -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 -0.00795 -0.00657 -0.00000 0.01559 0.00226 94 3PX -0.00349 0.00338 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 -0.01480 -0.02212 -0.00000 0.02783 0.00385 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 -0.00471 -0.00000 -0.00384 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 0.05090 -0.00005 0.00000 0.01035 0.00350 117 3S 0.01632 -0.00005 0.00000 0.00995 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 -0.00104 -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 0.00020 -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 0.00169 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 0.00020 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 0.00043 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 0.09361 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 -0.01627 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 0.00847 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 -0.00182 -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 0.00022 -0.00023 -0.00031 0.00724 83 2S 0.00047 0.00088 -0.00242 -0.00423 0.01835 84 3S 0.00045 -0.00008 0.00054 0.00071 0.00228 85 4PX -0.00000 0.00011 -0.00056 -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 0.00419 0.00000 0.00000 -0.00000 94 3PX 0.01580 0.00075 -0.00000 -0.00000 0.00000 95 3PY 0.00508 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 0.00916 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 0.09212 32 2PZ 0.00000 0.05476 33 3S 0.00000 0.00000 0.48009 34 3PX -0.00000 0.00000 0.00000 0.17576 35 3PY 0.08139 0.00000 0.00000 0.00000 0.18306 36 3PZ 0.00000 0.05179 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 0.19826 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.05409 0.00000 39 4PY 0.01103 0.00000 0.00000 0.00000 0.04748 40 4PZ 0.00000 0.01178 0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 0.01777 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 0.00023 0.00611 58 2PY 0.00143 0.00000 0.00588 0.00565 0.00679 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 0.02678 62 3PY 0.01119 0.00000 0.03372 0.02480 0.02456 63 3PZ 0.00000 0.00502 0.00000 0.00000 -0.00000 64 4S 0.00004 0.00000 -0.03035 -0.00309 -0.00669 65 4PX 0.00549 0.00000 0.01508 -0.00370 0.01816 66 4PY 0.00355 0.00000 0.03991 0.01580 0.00535 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 0.01636 0.03746 -0.00001 83 2S -0.00000 0.00000 0.05123 0.07086 -0.00002 84 3S -0.00001 0.00000 -0.00571 0.01125 -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 -0.00179 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 0.12380 37 4S 0.00000 0.19196 38 4PX 0.00000 0.00000 0.04791 39 4PY 0.00000 0.00000 0.00000 0.03342 40 4PZ 0.05256 0.00000 0.00000 0.00000 0.05231 41 5S 0.00000 0.01246 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 -0.00010 0.00000 44 5PZ 0.00205 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 -0.00795 -0.00657 -0.00000 61 3PX 0.00000 0.00586 -0.00349 0.00338 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 -0.08855 -0.01480 -0.02212 -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 -0.00471 -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 0.04826 0.05090 -0.00005 0.00000 84 3S 0.00000 -0.01202 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 -0.00140 -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 0.00137 0.00000 0.00000 99 4PY -0.00000 -0.01342 0.00000 -0.00453 -0.00000 100 4PZ 0.00009 -0.00000 0.00000 -0.00000 -0.00015 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 -0.00255 -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 -0.00759 -0.00550 -0.00409 -0.00000 117 3S -0.00000 -0.01406 -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 0.06422 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 0.00385 -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 -0.00384 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 0.01035 0.00350 0.00001 -0.00000 0.00007 84 3S 0.00995 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 -0.01348 0.00000 -0.00676 -0.00000 -0.00000 98 4PX 0.00000 0.00324 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 -0.00850 -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 0.00169 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 0.00419 -0.04731 61 3PX 0.00000 0.00000 0.01580 0.00075 0.00000 62 3PY -0.00000 0.00000 0.00508 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 0.00916 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 0.00022 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 0.16892 58 2PY 0.00000 0.00000 0.15333 59 2PZ 0.00000 0.00000 0.00000 0.11050 60 3S -0.09126 0.00000 0.00000 0.00000 0.70273 61 3PX 0.00000 0.14911 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.13377 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.10009 0.00000 64 4S -0.03722 0.00000 0.00000 0.00000 0.45608 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 0.01250 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 0.35152 62 3PY 0.00000 0.31177 63 3PZ 0.00000 0.00000 0.24207 64 4S 0.00000 0.00000 0.00000 0.58310 65 4PX 0.17357 0.00000 0.00000 0.00000 0.22478 66 4PY 0.00000 0.14021 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 0.04428 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 -0.01279 84 3S -0.00634 0.00154 0.00000 0.00307 -0.01968 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 -0.00002 116 2S -0.00002 -0.00000 -0.00000 0.00006 -0.00024 117 3S 0.00051 0.00079 0.00000 0.00161 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 0.16967 67 4PZ 0.00000 0.16200 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 0.00409 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 0.00066 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 0.08149 83 2S 0.00002 0.08282 0.16908 84 3S -0.00008 0.01460 0.04545 0.04273 85 4PX 0.00002 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 0.00161 -0.00000 98 4PX 0.00000 -0.00002 -0.00024 0.00187 -0.00001 99 4PY 0.00000 0.00003 0.00034 0.00409 -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 0.16892 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 0.14911 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 0.11050 93 3S 0.00000 0.00000 0.70273 94 3PX 0.00000 0.00000 0.00000 0.35152 95 3PY 0.13377 0.00000 0.00000 0.00000 0.31177 96 3PZ 0.00000 0.10009 0.00000 0.00000 0.00000 97 4S 0.00000 0.00000 0.45608 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 0.14021 100 4PZ 0.00000 0.02638 0.00000 0.00000 0.00000 101 5S 0.00000 0.00000 0.01250 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 0.24207 97 4S 0.00000 0.58310 98 4PX 0.00000 0.00000 0.22478 99 4PY 0.00000 0.00000 0.00000 0.16967 100 4PZ 0.12378 0.00000 0.00000 0.00000 0.16200 101 5S 0.00000 0.04428 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 -0.01279 0.00232 -0.00000 117 3S -0.00000 0.00307 -0.01968 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 0.00066 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 0.08149 116 2S 0.00000 0.00000 0.00012 0.00002 0.08282 117 3S 0.00000 0.00000 -0.00003 -0.00008 0.01460 118 4PX -0.00000 0.00000 0.00001 0.00002 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 0.04545 0.04273 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 0.24234 4 2PY 0.24250 5 2PZ 0.14016 6 3S 0.80483 7 3PX 0.51015 8 3PY 0.49863 9 3PZ 0.33785 10 4S 0.33549 11 4PX 0.16801 12 4PY 0.09520 13 4PZ 0.21597 14 5S 0.02836 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 0.01409 22 6D-2 0.01081 23 7D 0 0.00148 24 7D+1 0.00660 25 7D-1 0.01974 26 7D+2 0.08830 27 7D-2 0.02501 28 2 C 1S 1.10366 29 2S 0.88478 30 2PX 0.24234 31 2PY 0.24250 32 2PZ 0.14016 33 3S 0.80483 34 3PX 0.51015 35 3PY 0.49863 36 3PZ 0.33785 37 4S 0.33549 38 4PX 0.16801 39 4PY 0.09520 40 4PZ 0.21597 41 5S 0.02836 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 0.01409 49 6D-2 0.01081 50 7D 0 0.00148 51 7D+1 0.00660 52 7D-1 0.01974 53 7D+2 0.08830 54 7D-2 0.02501 55 3 O 1S 1.08398 56 2S 0.90907 57 2PX 0.37240 58 2PY 0.34341 59 2PZ 0.24842 60 3S 1.02846 61 3PX 0.75355 62 3PY 0.70551 63 3PZ 0.53592 64 4S 0.87797 65 4PX 0.49105 66 4PY 0.40983 67 4PZ 0.44561 68 5S 0.02784 69 5PX 0.02747 70 5PY 0.00202 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 0.00398 79 7D-1 0.01020 80 7D+2 0.00825 81 7D-2 0.00553 82 4 H 1S 0.27472 83 2S 0.50217 84 3S 0.07932 85 4PX 0.01908 86 4PY 0.00267 87 4PZ 0.00299 88 5 O 1S 1.08398 89 2S 0.90907 90 2PX 0.37240 91 2PY 0.34341 92 2PZ 0.24842 93 3S 1.02846 94 3PX 0.75355 95 3PY 0.70551 96 3PZ 0.53592 97 4S 0.87797 98 4PX 0.49105 99 4PY 0.40983 100 4PZ 0.44561 101 5S 0.02784 102 5PX 0.02747 103 5PY 0.00202 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 0.00398 112 7D-1 0.01020 113 7D+2 0.00825 114 7D-2 0.00553 115 6 H 1S 0.27472 116 2S 0.50217 117 3S 0.07932 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 4.819724 0.357946 -0.084041 -0.087926 0.393594 0.408930 2 C 0.357946 4.819724 0.393594 0.408930 -0.084041 -0.087926 3 O -0.084041 0.393594 8.023529 -0.050296 0.006852 0.021186 4 H -0.087926 0.408930 -0.050296 0.581284 0.021186 0.007770 5 O 0.393594 -0.084041 0.006852 0.021186 8.023529 -0.050296 6 H 0.408930 -0.087926 0.021186 0.007770 -0.050296 0.581284 Mulliken charges: 1 1 C 0.191772 2 C 0.191772 3 O -0.310824 4 H 0.119052 5 O -0.310824 6 H 0.119052 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310824 2 C 0.310824 3 O -0.310824 5 O -0.310824 Electronic spatial extent (au): = 268.3651 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= -21.3319 YY= -31.0861 ZZ= -21.4815 XY= -3.4420 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3013 YY= -6.4529 ZZ= 3.1517 XY= -3.4420 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= -50.4400 YYYY= -279.9497 ZZZZ= -19.2166 XXXY= -11.7131 XXXZ= 0.0000 YYYX= -11.9760 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.5726 XXZZ= -12.4325 YYZZ= -42.8198 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.3177 N-N= 1.019975960674D+02 E-N=-7.392516442641D+02 KE= 2.271349847258D+02 Symmetry AG KE= 1.114658144400D+02 Symmetry BG KE= 4.077746483149D+00 Symmetry AU KE= 3.292678527900D+00 Symmetry BU KE= 1.082987452748D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -19.174871 29.128340 2 (BU)--O -19.174865 29.129313 3 (AG)--O -10.297990 15.953731 4 (BU)--O -10.297751 15.956923 5 (AG)--O -1.108070 2.694142 6 (BU)--O -1.094805 2.808836 7 (AG)--O -0.722141 1.872432 8 (BU)--O -0.614213 1.432017 9 (AG)--O -0.516690 1.619503 10 (BU)--O -0.507746 2.448138 11 (AG)--O -0.474985 2.263061 12 (AU)--O -0.465208 1.646339 13 (BG)--O -0.414183 2.038873 14 (BU)--O -0.345304 2.374145 15 (AG)--O -0.283888 2.201698 16 (AU)--V -0.128722 1.984642 17 (BG)--V -0.008776 1.603577 18 (AG)--V 0.011786 0.280206 19 (BU)--V 0.015705 0.352112 20 (BU)--V 0.035068 0.332072 21 (AU)--V 0.049452 0.250448 22 (AG)--V 0.065484 0.341071 23 (AG)--V 0.086970 0.297235 24 (BG)--V 0.091329 0.374199 25 (BU)--V 0.141382 0.377804 26 (AG)--V 0.146288 0.609541 27 (BU)--V 0.152087 0.889513 28 (BU)--V 0.180921 0.587763 29 (BG)--V 0.197742 0.817913 30 (AG)--V 0.210588 0.796385 31 (BU)--V 0.225383 0.640609 32 (AU)--V 0.245579 0.589986 33 (BU)--V 0.247448 1.124651 34 (AG)--V 0.277989 0.884353 35 (AG)--V 0.293441 0.710300 36 (BU)--V 0.300837 2.251126 37 (BU)--V 0.390825 1.568329 38 (AG)--V 0.397715 1.280459 39 (BU)--V 0.459130 1.230925 40 (AU)--V 0.489824 1.362803 41 (BG)--V 0.506814 1.403040 42 (AG)--V 0.519348 1.219460 43 (BU)--V 0.569457 1.584342 44 (AU)--V 0.600611 1.324985 45 (BU)--V 0.609508 1.721209 46 (AG)--V 0.611405 2.300591 47 (BG)--V 0.663162 1.332730 48 (AG)--V 0.699201 1.186505 49 (AG)--V 0.749951 2.664048 50 (BU)--V 0.786988 2.472814 51 (AU)--V 0.884811 1.656424 52 (AG)--V 0.909153 2.120295 53 (AG)--V 0.982991 2.130353 54 (BG)--V 0.993708 1.736360 55 (BU)--V 1.007930 1.830610 56 (AU)--V 1.062418 2.661899 57 (BU)--V 1.067206 2.275360 58 (AG)--V 1.081127 2.177884 59 (BG)--V 1.086869 2.503222 60 (BU)--V 1.094149 2.331207 61 (AG)--V 1.179459 2.723279 62 (BU)--V 1.272951 2.685484 63 (AG)--V 1.363350 2.671906 64 (BU)--V 1.429381 3.003440 65 (AU)--V 1.469509 2.308172 66 (BU)--V 1.474219 3.770899 67 (BG)--V 1.493152 2.268770 68 (AG)--V 1.555238 4.075748 69 (BU)--V 1.595963 2.534752 70 (AG)--V 1.708558 2.652395 71 (AU)--V 1.803180 2.865546 72 (BG)--V 1.831752 2.697047 73 (BG)--V 1.890498 2.925064 74 (BU)--V 1.900762 3.431085 75 (AG)--V 2.028878 3.661843 76 (AU)--V 2.163969 3.061644 77 (BU)--V 2.178310 3.791168 78 (AG)--V 2.390156 3.333149 79 (BU)--V 2.433238 3.891650 80 (AG)--V 2.477469 4.045908 81 (BU)--V 2.524173 3.751202 82 (AG)--V 2.656204 4.578287 83 (AU)--V 2.666553 6.070225 84 (BU)--V 2.686462 4.251473 85 (BG)--V 2.773237 6.271906 86 (AG)--V 2.878086 4.952479 87 (AG)--V 2.962071 5.362825 88 (AU)--V 3.184510 4.916261 89 (AG)--V 3.241167 5.797620 90 (BG)--V 3.246272 5.114809 91 (BU)--V 3.299807 6.171347 92 (AG)--V 3.300485 6.164230 93 (AU)--V 3.321765 5.166561 94 (BG)--V 3.372698 5.175725 95 (BU)--V 3.487987 6.141708 96 (AG)--V 3.556038 5.910652 97 (BU)--V 3.652192 5.751209 98 (BU)--V 3.911231 6.835815 99 (AG)--V 3.912795 6.482535 100 (BU)--V 4.285295 7.324025 101 (AU)--V 4.974210 11.776049 102 (BG)--V 4.979239 11.763028 103 (BU)--V 5.097901 11.694754 104 (AG)--V 5.160570 11.805734 105 (AG)--V 5.906787 12.386993 106 (BU)--V 5.967115 12.318412 107 (AU)--V 6.715305 10.171183 108 (BG)--V 6.756160 10.204898 109 (BU)--V 6.770599 10.243712 110 (AG)--V 6.809387 10.251246 111 (BG)--V 6.926850 10.401153 112 (AU)--V 6.977257 10.441098 113 (BU)--V 7.116684 10.559209 114 (BU)--V 7.151205 10.649801 115 (AG)--V 7.159795 10.656764 116 (AG)--V 7.215894 10.647753 117 (BU)--V 23.901720 60.368156 118 (AG)--V 24.018434 60.477527 119 (BU)--V 49.886410 123.699060 120 (AG)--V 49.923176 123.694853 Total kinetic energy from orbitals= 2.271349847258D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C2H2O2 glyoxal C2h Storage needed: 43800 in NPA, 58023 in NBO (********** available) GSVD: LWork= 4608 too small for GESVD, short by 14364 words or 14364 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99954 -10.18511 2 C 1 S Val( 2S) 0.99539 -0.27383 3 C 1 S Ryd( 4S) 0.01112 0.63549 4 C 1 S Ryd( 3S) 0.00018 0.49696 5 C 1 S Ryd( 5S) 0.00004 22.92011 6 C 1 px Val( 2p) 1.04663 -0.10289 7 C 1 px Ryd( 4p) 0.00369 1.31888 8 C 1 px Ryd( 3p) 0.00018 1.14119 9 C 1 px Ryd( 5p) 0.00008 1.51581 10 C 1 py Val( 2p) 0.87084 -0.07572 11 C 1 py Ryd( 4p) 0.01034 1.09451 12 C 1 py Ryd( 3p) 0.00033 0.98013 13 C 1 py Ryd( 5p) 0.00006 1.61947 14 C 1 pz Val( 2p) 0.70392 -0.16730 15 C 1 pz Ryd( 3p) 0.00078 0.76509 16 C 1 pz Ryd( 4p) 0.00050 0.88059 17 C 1 pz Ryd( 5p) 0.00005 1.63288 18 C 1 dxy Ryd( 4d) 0.00152 3.19530 19 C 1 dxy Ryd( 3d) 0.00009 2.78788 20 C 1 dxz Ryd( 4d) 0.00039 2.52634 21 C 1 dxz Ryd( 3d) 0.00002 1.92830 22 C 1 dyz Ryd( 4d) 0.00074 2.60017 23 C 1 dyz Ryd( 3d) 0.00008 2.04771 24 C 1 dx2y2 Ryd( 4d) 0.00222 3.17381 25 C 1 dx2y2 Ryd( 3d) 0.00003 2.87129 26 C 1 dz2 Ryd( 4d) 0.00026 2.73025 27 C 1 dz2 Ryd( 3d) 0.00006 2.43858 28 C 2 S Cor( 1S) 1.99954 -10.18511 29 C 2 S Val( 2S) 0.99539 -0.27383 30 C 2 S Ryd( 4S) 0.01112 0.63549 31 C 2 S Ryd( 3S) 0.00018 0.49696 32 C 2 S Ryd( 5S) 0.00004 22.92011 33 C 2 px Val( 2p) 1.04663 -0.10289 34 C 2 px Ryd( 4p) 0.00369 1.31888 35 C 2 px Ryd( 3p) 0.00018 1.14119 36 C 2 px Ryd( 5p) 0.00008 1.51581 37 C 2 py Val( 2p) 0.87084 -0.07572 38 C 2 py Ryd( 4p) 0.01034 1.09451 39 C 2 py Ryd( 3p) 0.00033 0.98013 40 C 2 py Ryd( 5p) 0.00006 1.61947 41 C 2 pz Val( 2p) 0.70392 -0.16730 42 C 2 pz Ryd( 3p) 0.00078 0.76509 43 C 2 pz Ryd( 4p) 0.00050 0.88059 44 C 2 pz Ryd( 5p) 0.00005 1.63288 45 C 2 dxy Ryd( 4d) 0.00152 3.19530 46 C 2 dxy Ryd( 3d) 0.00009 2.78788 47 C 2 dxz Ryd( 4d) 0.00039 2.52634 48 C 2 dxz Ryd( 3d) 0.00002 1.92830 49 C 2 dyz Ryd( 4d) 0.00074 2.60017 50 C 2 dyz Ryd( 3d) 0.00008 2.04771 51 C 2 dx2y2 Ryd( 4d) 0.00222 3.17381 52 C 2 dx2y2 Ryd( 3d) 0.00003 2.87129 53 C 2 dz2 Ryd( 4d) 0.00026 2.73025 54 C 2 dz2 Ryd( 3d) 0.00006 2.43858 55 O 3 S Cor( 1S) 1.99976 -18.91227 56 O 3 S Val( 2S) 1.70719 -0.94919 57 O 3 S Ryd( 3S) 0.00142 1.17194 58 O 3 S Ryd( 4S) 0.00031 1.30244 59 O 3 S Ryd( 5S) 0.00000 49.50274 60 O 3 px Val( 2p) 1.78217 -0.32669 61 O 3 px Ryd( 3p) 0.00385 0.60997 62 O 3 px Ryd( 4p) 0.00009 0.94706 63 O 3 px Ryd( 5p) 0.00003 5.03732 64 O 3 py Val( 2p) 1.67119 -0.34051 65 O 3 py Ryd( 3p) 0.00237 0.64864 66 O 3 py Ryd( 4p) 0.00011 1.10683 67 O 3 py Ryd( 5p) 0.00007 5.25070 68 O 3 pz Val( 2p) 1.28806 -0.29872 69 O 3 pz Ryd( 3p) 0.00031 0.50370 70 O 3 pz Ryd( 4p) 0.00000 0.88048 71 O 3 pz Ryd( 5p) 0.00001 4.83171 72 O 3 dxy Ryd( 3d) 0.00672 1.93568 73 O 3 dxy Ryd( 4d) 0.00004 6.93208 74 O 3 dxz Ryd( 3d) 0.00136 1.47534 75 O 3 dxz Ryd( 4d) 0.00001 6.70306 76 O 3 dyz Ryd( 3d) 0.00371 1.48854 77 O 3 dyz Ryd( 4d) 0.00000 6.75486 78 O 3 dx2y2 Ryd( 3d) 0.00576 1.75818 79 O 3 dx2y2 Ryd( 4d) 0.00011 6.90668 80 O 3 dz2 Ryd( 3d) 0.00218 1.65421 81 O 3 dz2 Ryd( 4d) 0.00001 6.78548 82 H 4 S Val( 1S) 0.86999 -0.05589 83 H 4 S Ryd( 2S) 0.00297 0.39729 84 H 4 S Ryd( 3S) 0.00020 2.14577 85 H 4 px Ryd( 2p) 0.00076 2.74267 86 H 4 py Ryd( 2p) 0.00015 2.03763 87 H 4 pz Ryd( 2p) 0.00005 1.64803 88 O 5 S Cor( 1S) 1.99976 -18.91227 89 O 5 S Val( 2S) 1.70719 -0.94919 90 O 5 S Ryd( 3S) 0.00142 1.17194 91 O 5 S Ryd( 4S) 0.00031 1.30244 92 O 5 S Ryd( 5S) 0.00000 49.50274 93 O 5 px Val( 2p) 1.78217 -0.32669 94 O 5 px Ryd( 3p) 0.00385 0.60997 95 O 5 px Ryd( 4p) 0.00009 0.94706 96 O 5 px Ryd( 5p) 0.00003 5.03732 97 O 5 py Val( 2p) 1.67119 -0.34051 98 O 5 py Ryd( 3p) 0.00237 0.64864 99 O 5 py Ryd( 4p) 0.00011 1.10683 100 O 5 py Ryd( 5p) 0.00007 5.25070 101 O 5 pz Val( 2p) 1.28806 -0.29872 102 O 5 pz Ryd( 3p) 0.00031 0.50370 103 O 5 pz Ryd( 4p) 0.00000 0.88048 104 O 5 pz Ryd( 5p) 0.00001 4.83171 105 O 5 dxy Ryd( 3d) 0.00672 1.93568 106 O 5 dxy Ryd( 4d) 0.00004 6.93208 107 O 5 dxz Ryd( 3d) 0.00136 1.47534 108 O 5 dxz Ryd( 4d) 0.00001 6.70306 109 O 5 dyz Ryd( 3d) 0.00371 1.48854 110 O 5 dyz Ryd( 4d) 0.00000 6.75486 111 O 5 dx2y2 Ryd( 3d) 0.00576 1.75818 112 O 5 dx2y2 Ryd( 4d) 0.00011 6.90668 113 O 5 dz2 Ryd( 3d) 0.00218 1.65421 114 O 5 dz2 Ryd( 4d) 0.00001 6.78548 115 H 6 S Val( 1S) 0.86999 -0.05589 116 H 6 S Ryd( 2S) 0.00297 0.39729 117 H 6 S Ryd( 3S) 0.00020 2.14577 118 H 6 px Ryd( 2p) 0.00076 2.74267 119 H 6 py Ryd( 2p) 0.00015 2.03763 120 H 6 pz Ryd( 2p) 0.00005 1.64803 WARNING: 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 0.35093 1.99954 3.61678 0.03275 5.64907 C 2 0.35093 1.99954 3.61678 0.03275 5.64907 O 3 -0.47682 1.99976 6.44861 0.02844 8.47682 H 4 0.12589 0.00000 0.86999 0.00412 0.87411 O 5 -0.47682 1.99976 6.44861 0.02844 8.47682 H 6 0.12589 0.00000 0.86999 0.00412 0.87411 ======================================================================= * Total * -0.00000 7.99860 21.87077 0.13064 30.00000 Natural Population -------------------------------------------------------- Core 7.99860 ( 99.9825% of 8) Valence 21.87077 ( 99.4126% of 22) Natural Minimal Basis 29.86936 ( 99.5645% of 30) Natural Rydberg Basis 0.13064 ( 0.4355% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.00)2p( 2.62)4S( 0.01)4p( 0.01)4d( 0.01) C 2 [core]2S( 1.00)2p( 2.62)4S( 0.01)4p( 0.01)4d( 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 Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 28.70219 1.29781 4 9 0 2 3 2 0.07 2(2) 1.90 28.70219 1.29781 4 9 0 2 3 2 0.07 3(1) 1.80 29.63824 0.36176 4 7 0 4 0 1 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99859 ( 99.982% of 8) Valence Lewis 21.63964 ( 98.362% of 22) ================== ============================ Total Lewis 29.63824 ( 98.794% of 30) ----------------------------------------------------- Valence non-Lewis 0.30530 ( 1.018% of 30) Rydberg non-Lewis 0.05646 ( 0.188% of 30) ================== ============================ Total non-Lewis 0.36176 ( 1.206% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98993) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 34.11%)p 1.93( 65.83%)d 0.00( 0.07%) -0.0001 -0.5839 -0.0052 0.0063 -0.0002 -0.3735 -0.0068 0.0038 0.0007 0.7202 -0.0012 -0.0093 0.0003 0.0000 0.0000 0.0000 0.0000 0.0216 0.0007 0.0000 0.0000 0.0000 0.0000 0.0124 -0.0003 0.0063 -0.0032 ( 50.00%) 0.7071* C 2 s( 34.11%)p 1.93( 65.83%)d 0.00( 0.07%) -0.0001 -0.5839 -0.0052 0.0063 -0.0002 0.3735 0.0068 -0.0038 -0.0007 -0.7202 0.0012 0.0093 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0216 0.0007 0.0000 0.0000 0.0000 0.0000 0.0124 -0.0003 0.0063 -0.0032 2. (1.99805) BD ( 1) C 1 - O 5 ( 34.57%) 0.5880* C 1 s( 33.22%)p 2.01( 66.66%)d 0.00( 0.12%) 0.0000 0.5703 -0.0837 0.0019 -0.0024 0.4349 -0.0267 -0.0072 -0.0000 0.6865 -0.0735 -0.0001 0.0019 0.0000 0.0000 0.0000 0.0000 0.0284 -0.0070 0.0000 0.0000 0.0000 0.0000 -0.0108 0.0036 -0.0139 0.0066 ( 65.43%) 0.8089* O 5 s( 41.11%)p 1.42( 58.34%)d 0.01( 0.55%) 0.0000 0.6407 -0.0238 0.0031 -0.0001 -0.4248 0.0095 0.0020 0.0012 -0.6346 0.0114 -0.0007 0.0015 0.0000 0.0000 0.0000 0.0000 0.0596 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0270 -0.0009 -0.0343 -0.0018 3. (1.96964) BD ( 2) C 1 - O 5 ( 34.86%) 0.5905* C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 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 0.9984 0.0334 0.0255 -0.0042 0.0000 0.0000 0.0239 0.0055 0.0272 0.0005 0.0000 0.0000 0.0000 0.0000 ( 65.14%) 0.8071* O 5 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 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 0.9980 -0.0121 0.0002 -0.0030 0.0000 0.0000 -0.0316 -0.0009 -0.0535 -0.0005 0.0000 0.0000 0.0000 0.0000 4. (1.98860) BD ( 1) C 1 - H 6 ( 58.17%) 0.7627* C 1 s( 33.19%)p 2.01( 66.76%)d 0.00( 0.06%) 0.0001 -0.5748 -0.0380 -0.0052 -0.0004 0.8156 0.0182 -0.0097 -0.0003 -0.0428 0.0062 -0.0024 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0223 0.0035 0.0082 0.0022 ( 41.83%) 0.6468* H 6 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0107 -0.0011 -0.0272 0.0000 0.0000 5. (1.99805) BD ( 1) C 2 - O 3 ( 34.57%) 0.5880* C 2 s( 33.22%)p 2.01( 66.66%)d 0.00( 0.12%) 0.0000 0.5703 -0.0837 0.0019 -0.0024 -0.4349 0.0267 0.0072 0.0000 -0.6865 0.0735 0.0001 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0284 -0.0070 0.0000 0.0000 0.0000 0.0000 -0.0108 0.0036 -0.0139 0.0066 ( 65.43%) 0.8089* O 3 s( 41.11%)p 1.42( 58.34%)d 0.01( 0.55%) 0.0000 0.6407 -0.0238 0.0031 -0.0001 0.4248 -0.0095 -0.0020 -0.0012 0.6346 -0.0114 0.0007 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0596 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0270 -0.0009 -0.0343 -0.0018 6. (1.96964) BD ( 2) C 2 - O 3 ( 34.86%) 0.5905* C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 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 0.9984 0.0334 0.0255 -0.0042 0.0000 0.0000 -0.0239 -0.0055 -0.0272 -0.0005 0.0000 0.0000 0.0000 0.0000 ( 65.14%) 0.8071* O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 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 0.9980 -0.0121 0.0002 -0.0030 0.0000 0.0000 0.0316 0.0009 0.0535 0.0005 0.0000 0.0000 0.0000 0.0000 7. (1.98860) BD ( 1) C 2 - H 4 ( 58.17%) 0.7627* C 2 s( 33.19%)p 2.01( 66.76%)d 0.00( 0.06%) -0.0001 0.5748 0.0380 0.0052 0.0004 0.8156 0.0182 -0.0097 -0.0003 -0.0428 0.0062 -0.0024 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0223 -0.0035 -0.0082 -0.0022 ( 41.83%) 0.6468* H 4 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0107 0.0011 -0.0272 0.0000 0.0000 8. (1.99954) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0001 -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 9. (1.99954) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0001 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 10. (1.99976) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 11. (1.99976) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 12. (1.98689) LP ( 1) O 3 s( 58.87%)p 0.70( 41.04%)d 0.00( 0.09%) -0.0004 0.7671 0.0129 -0.0019 0.0001 -0.3391 0.0022 -0.0001 -0.0031 -0.5435 0.0024 -0.0004 -0.0048 -0.0000 -0.0000 -0.0000 -0.0000 -0.0219 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0111 0.0001 0.0173 0.0008 13. (1.88168) LP ( 2) O 3 s( 0.03%)p99.99( 99.68%)d 9.39( 0.29%) 0.0000 0.0158 0.0036 0.0070 -0.0000 -0.8367 -0.0135 0.0021 0.0006 0.5443 0.0116 0.0028 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0232 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0488 0.0029 -0.0010 -0.0001 14. (1.98689) LP ( 1) O 5 s( 58.87%)p 0.70( 41.04%)d 0.00( 0.09%) -0.0004 0.7671 0.0129 -0.0019 0.0001 0.3391 -0.0022 0.0001 0.0031 0.5435 -0.0024 0.0004 0.0048 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0111 0.0001 0.0173 0.0008 15. (1.88168) LP ( 2) O 5 s( 0.03%)p99.99( 99.68%)d 9.39( 0.29%) 0.0000 0.0158 0.0036 0.0070 -0.0000 0.8367 0.0135 -0.0021 -0.0006 -0.5443 -0.0116 -0.0028 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0232 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0488 0.0029 -0.0010 -0.0001 16. (0.01192) RY*( 1) C 1 s( 29.41%)p 2.40( 70.57%)d 0.00( 0.02%) -0.0000 0.0547 0.5387 -0.0163 -0.0260 0.0526 0.4251 -0.0127 0.0238 0.0805 0.7161 -0.0442 0.0174 0.0000 0.0000 0.0000 0.0000 -0.0106 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0024 0.0085 0.0022 17. (0.00379) RY*( 2) C 1 s( 31.21%)p 0.52( 16.24%)d 1.68( 52.55%) -0.0000 -0.0042 0.5448 0.1235 0.0015 0.0483 -0.1972 0.0508 0.1022 0.0001 -0.3004 -0.1337 -0.0034 0.0000 0.0000 0.0000 0.0000 0.2683 0.0401 0.0000 0.0000 0.0000 0.0000 0.6706 -0.0347 0.0055 -0.0307 18. (0.00134) RY*( 3) C 1 s( 32.60%)p 0.97( 31.70%)d 1.09( 35.70%) -0.0000 -0.0040 0.5326 -0.2059 0.0035 0.0267 -0.4763 0.0757 0.0294 0.0347 -0.1201 0.2550 0.0468 -0.0000 -0.0000 -0.0000 -0.0000 -0.4728 -0.0715 -0.0000 -0.0000 -0.0000 -0.0000 -0.3577 -0.0159 0.0077 -0.0111 19. (0.00051) RY*( 4) C 1 s( 0.00%)p 1.00( 12.25%)d 7.16( 87.75%) 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 -0.0224 0.0079 -0.1697 -0.3052 0.0000 0.0000 0.0681 0.1139 0.8342 0.4050 0.0000 0.0000 0.0000 0.0000 20. (0.00034) RY*( 5) C 1 s( 4.22%)p19.92( 84.07%)d 2.77( 11.71%) 0.0000 -0.0066 0.1454 -0.1204 0.0808 -0.0103 0.6813 -0.1250 0.0970 0.0066 -0.5037 0.3123 0.0108 -0.0000 -0.0000 -0.0000 -0.0000 -0.1757 -0.2513 -0.0000 -0.0000 -0.0000 -0.0000 0.0305 0.0940 0.0605 0.0981 21. (0.00012) RY*( 6) C 1 s( 14.70%)p 3.08( 45.35%)d 2.72( 39.94%) 0.0000 -0.0005 0.2519 0.2837 0.0552 -0.0012 0.1311 0.0449 -0.3822 -0.0063 -0.2660 -0.2566 0.3893 0.0000 0.0000 0.0000 0.0000 0.2815 0.2759 0.0000 0.0000 0.0000 0.0000 -0.4563 0.0985 0.1606 0.0212 22. (0.00007) RY*( 7) C 1 s( 26.32%)p 1.16( 30.52%)d 1.64( 43.16%) 23. (0.00002) RY*( 8) C 1 s( 13.03%)p 3.48( 45.41%)d 3.19( 41.55%) 24. (0.00000) RY*( 9) C 1 s( 2.61%)p27.73( 72.32%)d 9.61( 25.07%) 25. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 26. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 96.78%)d 0.03( 3.22%) 27. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 90.82%)d 0.10( 9.18%) 28. (0.00000) RY*(13) C 1 s( 14.39%)p 4.94( 71.11%)d 1.01( 14.50%) 29. (0.00000) RY*(14) C 1 s( 10.25%)p 0.87( 8.89%)d 7.89( 80.86%) 30. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 31. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 32. (0.00000) RY*(17) C 1 s( 67.86%)p 0.42( 28.66%)d 0.05( 3.49%) 33. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 34. (0.00000) RY*(19) C 1 s( 1.93%)p46.86( 90.58%)d 3.87( 7.48%) 35. (0.00000) RY*(20) C 1 s( 0.53%)p 3.77( 2.01%)d99.99( 97.46%) 36. (0.00000) RY*(21) C 1 s( 42.98%)p 0.01( 0.28%)d 1.32( 56.74%) 37. (0.00000) RY*(22) C 1 s( 7.43%)p 0.41( 3.05%)d12.04( 89.52%) 38. (0.01192) RY*( 1) C 2 s( 29.41%)p 2.40( 70.57%)d 0.00( 0.02%) -0.0000 0.0547 0.5387 -0.0163 -0.0260 -0.0526 -0.4251 0.0127 -0.0238 -0.0805 -0.7161 0.0442 -0.0174 -0.0000 -0.0000 -0.0000 -0.0000 -0.0106 -0.0023 -0.0000 -0.0000 -0.0000 -0.0000 0.0007 -0.0024 0.0085 0.0022 39. (0.00379) RY*( 2) C 2 s( 31.21%)p 0.52( 16.24%)d 1.68( 52.55%) -0.0000 -0.0042 0.5448 0.1235 0.0015 -0.0483 0.1972 -0.0508 -0.1022 -0.0001 0.3004 0.1337 0.0034 0.0000 0.0000 0.0000 0.0000 0.2683 0.0401 0.0000 0.0000 0.0000 0.0000 0.6706 -0.0347 0.0055 -0.0307 40. (0.00134) RY*( 3) C 2 s( 32.60%)p 0.97( 31.70%)d 1.09( 35.70%) -0.0000 -0.0040 0.5326 -0.2059 0.0035 -0.0267 0.4763 -0.0757 -0.0294 -0.0347 0.1201 -0.2550 -0.0468 0.0000 0.0000 0.0000 0.0000 -0.4728 -0.0715 0.0000 0.0000 0.0000 0.0000 -0.3577 -0.0159 0.0077 -0.0111 41. (0.00051) RY*( 4) C 2 s( 0.00%)p 1.00( 12.25%)d 7.16( 87.75%) 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 0.0224 -0.0079 0.1697 0.3052 0.0000 0.0000 0.0681 0.1139 0.8342 0.4050 0.0000 0.0000 0.0000 0.0000 42. (0.00034) RY*( 5) C 2 s( 4.22%)p19.92( 84.07%)d 2.77( 11.71%) 0.0000 -0.0066 0.1454 -0.1204 0.0808 0.0103 -0.6813 0.1250 -0.0970 -0.0066 0.5037 -0.3123 -0.0108 -0.0000 -0.0000 -0.0000 -0.0000 -0.1757 -0.2513 -0.0000 -0.0000 -0.0000 -0.0000 0.0305 0.0940 0.0605 0.0981 43. (0.00012) RY*( 6) C 2 s( 14.70%)p 3.08( 45.35%)d 2.72( 39.94%) 0.0000 -0.0005 0.2519 0.2837 0.0552 0.0012 -0.1311 -0.0449 0.3822 0.0063 0.2660 0.2566 -0.3893 0.0000 0.0000 0.0000 0.0000 0.2815 0.2759 0.0000 0.0000 0.0000 0.0000 -0.4563 0.0985 0.1606 0.0212 44. (0.00007) RY*( 7) C 2 s( 26.32%)p 1.16( 30.52%)d 1.64( 43.16%) 45. (0.00002) RY*( 8) C 2 s( 13.03%)p 3.48( 45.41%)d 3.19( 41.55%) 46. (0.00000) RY*( 9) C 2 s( 2.61%)p27.73( 72.32%)d 9.61( 25.07%) 47. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 48. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 96.78%)d 0.03( 3.22%) 49. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 90.82%)d 0.10( 9.18%) 50. (0.00000) RY*(13) C 2 s( 14.39%)p 4.94( 71.11%)d 1.01( 14.50%) 51. (0.00000) RY*(14) C 2 s( 10.25%)p 0.87( 8.89%)d 7.89( 80.86%) 52. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 53. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 54. (0.00000) RY*(17) C 2 s( 67.86%)p 0.42( 28.66%)d 0.05( 3.49%) 55. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 56. (0.00000) RY*(19) C 2 s( 1.93%)p46.86( 90.58%)d 3.87( 7.48%) 57. (0.00000) RY*(20) C 2 s( 0.53%)p 3.77( 2.01%)d99.99( 97.46%) 58. (0.00000) RY*(21) C 2 s( 42.98%)p 0.01( 0.28%)d 1.32( 56.74%) 59. (0.00000) RY*(22) C 2 s( 7.43%)p 0.41( 3.05%)d12.04( 89.52%) 60. (0.00555) RY*( 1) O 3 s( 3.09%)p30.35( 93.93%)d 0.96( 2.97%) -0.0000 0.0003 0.1068 0.1398 -0.0000 0.0221 -0.7735 0.0111 -0.0007 -0.0114 0.5831 0.0107 -0.0131 -0.0000 -0.0000 -0.0000 -0.0000 -0.0599 0.0590 -0.0000 -0.0000 -0.0000 -0.0000 -0.0848 0.1241 -0.0081 -0.0013 61. (0.00043) RY*( 2) O 3 s( 62.56%)p 0.46( 28.47%)d 0.14( 8.97%) -0.0000 0.0098 0.7906 -0.0161 -0.0164 0.0271 0.0957 0.3999 0.0241 0.0243 -0.0647 0.3266 -0.0534 0.0000 0.0000 0.0000 0.0000 -0.2743 -0.0284 0.0000 0.0000 0.0000 0.0000 -0.0063 0.0388 -0.0807 0.0748 62. (0.00019) RY*( 3) O 3 s( 47.66%)p 0.97( 46.32%)d 0.13( 6.02%) 0.0000 -0.0013 0.1702 0.6690 0.0112 -0.0031 0.3594 0.1065 -0.0013 -0.0063 0.3226 -0.4601 -0.0830 0.0000 0.0000 0.0000 0.0000 0.1584 -0.0279 0.0000 0.0000 0.0000 0.0000 -0.0317 -0.0961 -0.1554 0.0010 63. (0.00019) RY*( 4) O 3 s( 0.00%)p 1.00( 77.73%)d 0.29( 22.27%) 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 -0.0057 0.8724 0.0705 0.1060 0.0000 0.0000 0.4133 -0.1826 0.0688 -0.1175 0.0000 0.0000 0.0000 0.0000 64. (0.00011) RY*( 5) O 3 s( 2.95%)p15.71( 46.37%)d17.17( 50.68%) 0.0000 -0.0224 0.1075 0.1311 -0.0166 -0.0357 -0.3670 0.1348 -0.0904 -0.0473 -0.5091 -0.0092 -0.1996 -0.0000 -0.0000 -0.0000 -0.0000 0.6024 -0.0141 -0.0000 -0.0000 -0.0000 -0.0000 -0.1905 -0.0202 -0.3271 0.0005 65. (0.00005) RY*( 6) O 3 s( 0.35%)p97.86( 34.08%)d99.99( 65.57%) 66. (0.00002) RY*( 7) O 3 s( 9.80%)p 4.79( 46.89%)d 4.42( 43.31%) 67. (0.00000) RY*( 8) O 3 s( 46.82%)p 1.11( 52.15%)d 0.02( 1.03%) 68. (0.00000) RY*( 9) O 3 s( 5.23%)p17.86( 93.47%)d 0.25( 1.29%) 69. (0.00000) RY*(10) O 3 s( 1.87%)p52.18( 97.75%)d 0.20( 0.38%) 70. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 71. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 72. (0.00000) RY*(13) O 3 s( 13.10%)p 3.84( 50.35%)d 2.79( 36.55%) 73. (0.00000) RY*(14) O 3 s( 0.10%)p 7.57( 0.76%)d99.99( 99.14%) 74. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 18.43%)d 4.43( 81.57%) 75. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 2.78%)d34.91( 97.22%) 76. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 77. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 1.09%)d90.90( 98.91%) 78. (0.00000) RY*(19) O 3 s( 99.85%)p 0.00( 0.10%)d 0.00( 0.05%) 79. (0.00000) RY*(20) O 3 s( 0.41%)p 5.18( 2.12%)d99.99( 97.47%) 80. (0.00000) RY*(21) O 3 s( 5.75%)p 1.39( 7.98%)d15.00( 86.27%) 81. (0.00000) RY*(22) O 3 s( 0.45%)p 0.47( 0.21%)d99.99( 99.34%) 82. (0.00312) RY*( 1) H 4 s( 98.33%)p 0.02( 1.67%) 0.0106 0.9915 -0.0060 0.0004 0.1293 0.0000 83. (0.00022) RY*( 2) H 4 s( 83.22%)p 0.20( 16.78%) 0.0019 0.0577 0.9104 0.0839 -0.4010 0.0000 84. (0.00011) RY*( 3) H 4 s( 10.84%)p 8.22( 89.16%) -0.0218 -0.0704 0.3209 -0.7609 0.5591 -0.0000 85. (0.00005) RY*( 4) H 4 s( 7.69%)p12.01( 92.31%) 86. (0.00005) RY*( 5) H 4 s( 0.00%)p 1.00(100.00%) 87. (0.00555) RY*( 1) O 5 s( 3.09%)p30.35( 93.93%)d 0.96( 2.97%) -0.0000 0.0003 0.1068 0.1398 -0.0000 -0.0221 0.7735 -0.0111 0.0007 0.0114 -0.5831 -0.0107 0.0131 0.0000 0.0000 0.0000 0.0000 -0.0599 0.0590 0.0000 0.0000 0.0000 0.0000 -0.0848 0.1241 -0.0081 -0.0013 88. (0.00043) RY*( 2) O 5 s( 62.56%)p 0.46( 28.47%)d 0.14( 8.97%) -0.0000 0.0098 0.7906 -0.0161 -0.0164 -0.0271 -0.0957 -0.3999 -0.0241 -0.0243 0.0647 -0.3266 0.0534 0.0000 0.0000 0.0000 0.0000 -0.2743 -0.0284 0.0000 0.0000 0.0000 0.0000 -0.0063 0.0388 -0.0807 0.0748 89. (0.00019) RY*( 3) O 5 s( 47.66%)p 0.97( 46.32%)d 0.13( 6.02%) 0.0000 -0.0013 0.1702 0.6690 0.0112 0.0031 -0.3594 -0.1065 0.0013 0.0063 -0.3226 0.4601 0.0830 0.0000 0.0000 0.0000 0.0000 0.1584 -0.0279 0.0000 0.0000 0.0000 0.0000 -0.0317 -0.0961 -0.1554 0.0010 90. (0.00019) RY*( 4) O 5 s( 0.00%)p 1.00( 77.73%)d 0.29( 22.27%) 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 -0.0057 0.8724 0.0705 0.1060 0.0000 0.0000 -0.4133 0.1826 -0.0688 0.1175 0.0000 0.0000 0.0000 0.0000 91. (0.00011) RY*( 5) O 5 s( 2.95%)p15.71( 46.37%)d17.17( 50.68%) 0.0000 -0.0224 0.1075 0.1311 -0.0166 0.0357 0.3670 -0.1348 0.0904 0.0473 0.5091 0.0092 0.1996 0.0000 0.0000 0.0000 0.0000 0.6024 -0.0141 0.0000 0.0000 0.0000 0.0000 -0.1905 -0.0202 -0.3271 0.0005 92. (0.00005) RY*( 6) O 5 s( 0.35%)p97.86( 34.08%)d99.99( 65.57%) 93. (0.00002) RY*( 7) O 5 s( 9.80%)p 4.79( 46.89%)d 4.42( 43.31%) 94. (0.00000) RY*( 8) O 5 s( 46.82%)p 1.11( 52.15%)d 0.02( 1.03%) 95. (0.00000) RY*( 9) O 5 s( 5.23%)p17.86( 93.47%)d 0.25( 1.29%) 96. (0.00000) RY*(10) O 5 s( 1.87%)p52.18( 97.75%)d 0.20( 0.38%) 97. (0.00000) RY*(11) O 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 98. (0.00000) RY*(12) O 5 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 99. (0.00000) RY*(13) O 5 s( 13.10%)p 3.84( 50.35%)d 2.79( 36.55%) 100. (0.00000) RY*(14) O 5 s( 0.10%)p 7.57( 0.76%)d99.99( 99.14%) 101. (0.00000) RY*(15) O 5 s( 0.00%)p 1.00( 18.43%)d 4.43( 81.57%) 102. (0.00000) RY*(16) O 5 s( 0.00%)p 1.00( 2.78%)d34.91( 97.22%) 103. (0.00000) RY*(17) O 5 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 104. (0.00000) RY*(18) O 5 s( 0.00%)p 1.00( 1.09%)d90.90( 98.91%) 105. (0.00000) RY*(19) O 5 s( 99.85%)p 0.00( 0.10%)d 0.00( 0.05%) 106. (0.00000) RY*(20) O 5 s( 0.41%)p 5.18( 2.12%)d99.99( 97.47%) 107. (0.00000) RY*(21) O 5 s( 5.75%)p 1.39( 7.98%)d15.00( 86.27%) 108. (0.00000) RY*(22) O 5 s( 0.45%)p 0.47( 0.21%)d99.99( 99.34%) 109. (0.00312) RY*( 1) H 6 s( 98.33%)p 0.02( 1.67%) 0.0106 0.9915 -0.0060 -0.0004 -0.1293 0.0000 110. (0.00022) RY*( 2) H 6 s( 83.22%)p 0.20( 16.78%) 0.0019 0.0577 0.9104 -0.0839 0.4010 0.0000 111. (0.00011) RY*( 3) H 6 s( 10.84%)p 8.22( 89.16%) -0.0218 -0.0704 0.3209 0.7609 -0.5591 0.0000 112. (0.00005) RY*( 4) H 6 s( 7.69%)p12.01( 92.31%) 113. (0.00005) RY*( 5) H 6 s( 0.00%)p 1.00(100.00%) 114. (0.10531) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 34.11%)p 1.93( 65.83%)d 0.00( 0.07%) -0.0001 -0.5839 -0.0052 0.0063 -0.0002 -0.3735 -0.0068 0.0038 0.0007 0.7202 -0.0012 -0.0093 0.0003 0.0000 0.0000 0.0000 0.0000 0.0216 0.0007 0.0000 0.0000 0.0000 0.0000 0.0124 -0.0003 0.0063 -0.0032 ( 50.00%) -0.7071* C 2 s( 34.11%)p 1.93( 65.83%)d 0.00( 0.07%) -0.0001 -0.5839 -0.0052 0.0063 -0.0002 0.3735 0.0068 -0.0038 -0.0007 -0.7202 0.0012 0.0093 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0216 0.0007 0.0000 0.0000 0.0000 0.0000 0.0124 -0.0003 0.0063 -0.0032 115. (0.00392) BD*( 1) C 1 - O 5 ( 65.43%) 0.8089* C 1 s( 33.22%)p 2.01( 66.66%)d 0.00( 0.12%) 0.0000 0.5703 -0.0837 0.0019 -0.0024 0.4349 -0.0267 -0.0072 -0.0000 0.6865 -0.0735 -0.0001 0.0019 0.0000 0.0000 0.0000 0.0000 0.0284 -0.0070 0.0000 0.0000 0.0000 0.0000 -0.0108 0.0036 -0.0139 0.0066 ( 34.57%) -0.5880* O 5 s( 41.11%)p 1.42( 58.34%)d 0.01( 0.55%) 0.0000 0.6407 -0.0238 0.0031 -0.0001 -0.4248 0.0095 0.0020 0.0012 -0.6346 0.0114 -0.0007 0.0015 0.0000 0.0000 0.0000 0.0000 0.0596 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0270 -0.0009 -0.0343 -0.0018 116. (0.02961) BD*( 2) C 1 - O 5 ( 65.14%) 0.8071* C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 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 0.9984 0.0334 0.0255 -0.0042 0.0000 0.0000 0.0239 0.0055 0.0272 0.0005 0.0000 0.0000 0.0000 0.0000 ( 34.86%) -0.5905* O 5 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 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 0.9980 -0.0121 0.0002 -0.0030 0.0000 0.0000 -0.0316 -0.0009 -0.0535 -0.0005 0.0000 0.0000 0.0000 0.0000 117. (0.06647) BD*( 1) C 1 - H 6 ( 41.83%) 0.6468* C 1 s( 33.19%)p 2.01( 66.76%)d 0.00( 0.06%) -0.0001 0.5748 0.0380 0.0052 0.0004 -0.8156 -0.0182 0.0097 0.0003 0.0428 -0.0062 0.0024 0.0043 -0.0000 -0.0000 -0.0000 -0.0000 -0.0010 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0223 -0.0035 -0.0082 -0.0022 ( 58.17%) -0.7627* H 6 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0107 0.0011 0.0272 -0.0000 -0.0000 118. (0.00392) BD*( 1) C 2 - O 3 ( 65.43%) 0.8089* C 2 s( 33.22%)p 2.01( 66.66%)d 0.00( 0.12%) 0.0000 0.5703 -0.0837 0.0019 -0.0024 -0.4349 0.0267 0.0072 0.0000 -0.6865 0.0735 0.0001 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0284 -0.0070 0.0000 0.0000 0.0000 0.0000 -0.0108 0.0036 -0.0139 0.0066 ( 34.57%) -0.5880* O 3 s( 41.11%)p 1.42( 58.34%)d 0.01( 0.55%) 0.0000 0.6407 -0.0238 0.0031 -0.0001 0.4248 -0.0095 -0.0020 -0.0012 0.6346 -0.0114 0.0007 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0596 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0270 -0.0009 -0.0343 -0.0018 119. (0.02961) BD*( 2) C 2 - O 3 ( 65.14%) 0.8071* C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 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 0.9984 0.0334 0.0255 -0.0042 0.0000 0.0000 -0.0239 -0.0055 -0.0272 -0.0005 0.0000 0.0000 0.0000 0.0000 ( 34.86%) -0.5905* O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 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 0.9980 -0.0121 0.0002 -0.0030 0.0000 0.0000 0.0316 0.0009 0.0535 0.0005 0.0000 0.0000 0.0000 0.0000 120. (0.06647) BD*( 1) C 2 - H 4 ( 41.83%) 0.6468* C 2 s( 33.19%)p 2.01( 66.76%)d 0.00( 0.06%) 0.0001 -0.5748 -0.0380 -0.0052 -0.0004 -0.8156 -0.0182 0.0097 0.0003 0.0428 -0.0062 0.0024 0.0043 -0.0000 -0.0000 -0.0000 -0.0000 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0223 0.0035 0.0082 0.0022 ( 58.17%) -0.7627* H 4 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0107 -0.0011 0.0272 -0.0000 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 295.5 90.0 297.9 2.4 90.0 117.9 2.4 3. BD ( 2) C 1 - O 5 90.0 56.9 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) C 1 - H 6 90.0 180.4 90.0 177.0 3.4 -- -- -- 6. BD ( 2) C 2 - O 3 90.0 236.9 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 2 - H 4 90.0 0.4 90.0 357.0 3.4 -- -- -- 12. LP ( 1) O 3 -- -- 90.0 238.1 -- -- -- -- 13. LP ( 2) O 3 -- -- 90.0 146.6 -- -- -- -- 14. LP ( 1) O 5 -- -- 90.0 58.1 -- -- -- -- 15. LP ( 2) O 5 -- -- 90.0 326.6 -- -- -- -- 114. BD*( 1) C 1 - C 2 90.0 295.5 90.0 297.9 2.4 90.0 117.9 2.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 60. RY*( 1) O 3 1.71 1.53 0.046 1. BD ( 1) C 1 - C 2 / 87. RY*( 1) O 5 1.71 1.53 0.046 2. BD ( 1) C 1 - O 5 / 16. RY*( 1) C 1 1.23 2.12 0.046 3. BD ( 2) C 1 - O 5 /119. BD*( 2) C 2 - O 3 7.16 0.40 0.048 4. BD ( 1) C 1 - H 6 / 38. RY*( 1) C 2 0.54 1.56 0.026 4. BD ( 1) C 1 - H 6 / 87. RY*( 1) O 5 1.39 1.41 0.040 4. BD ( 1) C 1 - H 6 /120. BD*( 1) C 2 - H 4 1.68 0.90 0.035 5. BD ( 1) C 2 - O 3 / 38. RY*( 1) C 2 1.23 2.12 0.046 6. BD ( 2) C 2 - O 3 /116. BD*( 2) C 1 - O 5 7.16 0.40 0.048 7. BD ( 1) C 2 - H 4 / 16. RY*( 1) C 1 0.54 1.56 0.026 7. BD ( 1) C 2 - H 4 / 60. RY*( 1) O 3 1.39 1.41 0.040 7. BD ( 1) C 2 - H 4 /117. BD*( 1) C 1 - H 6 1.68 0.90 0.035 8. CR ( 1) C 1 / 42. RY*( 5) C 2 0.62 12.26 0.078 8. CR ( 1) C 1 / 91. RY*( 5) O 5 0.63 11.71 0.077 9. CR ( 1) C 2 / 20. RY*( 5) C 1 0.62 12.26 0.078 9. CR ( 1) C 2 / 64. RY*( 5) O 3 0.63 11.71 0.077 10. CR ( 1) O 3 / 38. RY*( 1) C 2 5.86 19.89 0.306 11. CR ( 1) O 5 / 16. RY*( 1) C 1 5.86 19.89 0.306 12. LP ( 1) O 3 / 38. RY*( 1) C 2 14.20 1.73 0.140 12. LP ( 1) O 3 / 46. RY*( 9) C 2 0.93 2.57 0.044 12. LP ( 1) O 3 /114. BD*( 1) C 1 - C 2 0.73 1.07 0.026 12. LP ( 1) O 3 /120. BD*( 1) C 2 - H 4 0.59 1.07 0.023 13. LP ( 2) O 3 / 39. RY*( 2) C 2 2.09 2.22 0.063 13. LP ( 2) O 3 / 40. RY*( 3) C 2 0.51 2.14 0.030 13. LP ( 2) O 3 / 43. RY*( 6) C 2 0.65 2.02 0.033 13. LP ( 2) O 3 / 82. RY*( 1) H 4 0.53 0.76 0.018 13. LP ( 2) O 3 /114. BD*( 1) C 1 - C 2 22.10 0.64 0.107 13. LP ( 2) O 3 /120. BD*( 1) C 2 - H 4 22.36 0.64 0.108 14. LP ( 1) O 5 / 16. RY*( 1) C 1 14.20 1.73 0.140 14. LP ( 1) O 5 / 24. RY*( 9) C 1 0.93 2.57 0.044 14. LP ( 1) O 5 /114. BD*( 1) C 1 - C 2 0.73 1.07 0.026 14. LP ( 1) O 5 /117. BD*( 1) C 1 - H 6 0.59 1.07 0.023 15. LP ( 2) O 5 / 17. RY*( 2) C 1 2.09 2.22 0.063 15. LP ( 2) O 5 / 18. RY*( 3) C 1 0.51 2.14 0.030 15. LP ( 2) O 5 / 21. RY*( 6) C 1 0.65 2.02 0.033 15. LP ( 2) O 5 /109. RY*( 1) H 6 0.53 0.76 0.018 15. LP ( 2) O 5 /114. BD*( 1) C 1 - C 2 22.10 0.64 0.107 15. LP ( 2) O 5 /117. BD*( 1) C 1 - H 6 22.36 0.64 0.108 114. BD*( 1) C 1 - C 2 / 17. RY*( 2) C 1 0.85 1.58 0.140 114. BD*( 1) C 1 - C 2 / 39. RY*( 2) C 2 0.85 1.58 0.140 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H2O2) 1. BD ( 1) C 1 - C 2 1.98993 -0.69739 60(v),87(v) 2. BD ( 1) C 1 - O 5 1.99805 -1.13631 16(g) 3. BD ( 2) C 1 - O 5 1.96964 -0.43345 119(v) 4. BD ( 1) C 1 - H 6 1.98860 -0.58383 120(v),87(v),38(v) 5. BD ( 1) C 2 - O 3 1.99805 -1.13631 38(g) 6. BD ( 2) C 2 - O 3 1.96964 -0.43345 116(v) 7. BD ( 1) C 2 - H 4 1.98860 -0.58383 117(v),60(v),16(v) 8. CR ( 1) C 1 1.99954 -10.18512 91(v),42(v) 9. CR ( 1) C 2 1.99954 -10.18512 64(v),20(v) 10. CR ( 1) O 3 1.99976 -18.91342 38(v) 11. CR ( 1) O 5 1.99976 -18.91342 16(v) 12. LP ( 1) O 3 1.98689 -0.75280 38(v),46(v),114(v),120(v) 13. LP ( 2) O 3 1.88168 -0.31964 120(v),114(v),39(v),43(v) 82(r),40(v) 14. LP ( 1) O 5 1.98689 -0.75280 16(v),24(v),114(v),117(v) 15. LP ( 2) O 5 1.88168 -0.31964 117(v),114(v),17(v),21(v) 109(r),18(v) 16. RY*( 1) C 1 0.01192 0.97945 17. RY*( 2) C 1 0.00379 1.89725 18. RY*( 3) C 1 0.00134 1.82494 19. RY*( 4) C 1 0.00051 1.62123 20. RY*( 5) C 1 0.00034 2.07101 21. RY*( 6) C 1 0.00012 1.70205 22. RY*( 7) C 1 0.00007 8.10234 23. RY*( 8) C 1 0.00002 4.21600 24. RY*( 9) C 1 0.00000 1.81816 25. RY*( 10) C 1 0.00000 0.77175 26. RY*( 11) C 1 0.00000 0.87435 27. RY*( 12) C 1 0.00000 1.80784 28. RY*( 13) C 1 0.00000 3.95287 29. RY*( 14) C 1 0.00000 3.61338 30. RY*( 15) C 1 0.00000 2.49694 31. RY*( 16) C 1 0.00000 1.91996 32. RY*( 17) C 1 0.00000 0.91253 33. RY*( 18) C 1 0.00000 2.89063 34. RY*( 19) C 1 0.00000 1.52267 35. RY*( 20) C 1 0.00000 2.84712 36. RY*( 21) C 1 0.00000 9.80541 37. RY*( 22) C 1 0.00000 3.61070 38. RY*( 1) C 2 0.01192 0.97945 39. RY*( 2) C 2 0.00379 1.89725 40. RY*( 3) C 2 0.00134 1.82494 41. RY*( 4) C 2 0.00051 1.62123 42. RY*( 5) C 2 0.00034 2.07101 43. RY*( 6) C 2 0.00012 1.70205 44. RY*( 7) C 2 0.00007 8.10234 45. RY*( 8) C 2 0.00002 4.21600 46. RY*( 9) C 2 0.00000 1.81816 47. RY*( 10) C 2 0.00000 0.77175 48. RY*( 11) C 2 0.00000 0.87435 49. RY*( 12) C 2 0.00000 1.80784 50. RY*( 13) C 2 0.00000 3.95287 51. RY*( 14) C 2 0.00000 3.61338 52. RY*( 15) C 2 0.00000 2.49694 53. RY*( 16) C 2 0.00000 1.91996 54. RY*( 17) C 2 0.00000 0.91253 55. RY*( 18) C 2 0.00000 2.89063 56. RY*( 19) C 2 0.00000 1.52267 57. RY*( 20) C 2 0.00000 2.84712 58. RY*( 21) C 2 0.00000 9.80541 59. RY*( 22) C 2 0.00000 3.61070 60. RY*( 1) O 3 0.00555 0.82823 61. RY*( 2) O 3 0.00043 1.18605 62. RY*( 3) O 3 0.00019 1.35850 63. RY*( 4) O 3 0.00019 0.99712 64. RY*( 5) O 3 0.00011 1.52282 65. RY*( 6) O 3 0.00005 2.77741 66. RY*( 7) O 3 0.00002 2.12717 67. RY*( 8) O 3 0.00000 0.74881 68. RY*( 9) O 3 0.00000 2.63020 69. RY*( 10) O 3 0.00000 4.40605 70. RY*( 11) O 3 0.00000 0.82273 71. RY*( 12) O 3 0.00000 4.83051 72. RY*( 13) O 3 0.00000 2.73352 73. RY*( 14) O 3 0.00000 6.84101 74. RY*( 15) O 3 0.00000 1.27232 75. RY*( 16) O 3 0.00000 6.55929 76. RY*( 17) O 3 0.00000 1.47963 77. RY*( 18) O 3 0.00000 6.67848 78. RY*( 19) O 3 0.00000 49.42860 79. RY*( 20) O 3 0.00000 6.67093 80. RY*( 21) O 3 0.00000 1.57249 81. RY*( 22) O 3 0.00000 6.71587 82. RY*( 1) H 4 0.00312 0.43764 83. RY*( 2) H 4 0.00022 2.08353 84. RY*( 3) H 4 0.00011 2.33980 85. RY*( 4) H 4 0.00005 2.45605 86. RY*( 5) H 4 0.00005 1.64803 87. RY*( 1) O 5 0.00555 0.82823 88. RY*( 2) O 5 0.00043 1.18605 89. RY*( 3) O 5 0.00019 1.35850 90. RY*( 4) O 5 0.00019 0.99712 91. RY*( 5) O 5 0.00011 1.52282 92. RY*( 6) O 5 0.00005 2.77741 93. RY*( 7) O 5 0.00002 2.12717 94. RY*( 8) O 5 0.00000 0.74881 95. RY*( 9) O 5 0.00000 2.63020 96. RY*( 10) O 5 0.00000 4.40605 97. RY*( 11) O 5 0.00000 0.82273 98. RY*( 12) O 5 0.00000 4.83051 99. RY*( 13) O 5 0.00000 2.73352 100. RY*( 14) O 5 0.00000 6.84101 101. RY*( 15) O 5 0.00000 1.27232 102. RY*( 16) O 5 0.00000 6.55929 103. RY*( 17) O 5 0.00000 1.47963 104. RY*( 18) O 5 0.00000 6.67848 105. RY*( 19) O 5 0.00000 49.42860 106. RY*( 20) O 5 0.00000 6.67093 107. RY*( 21) O 5 0.00000 1.57249 108. RY*( 22) O 5 0.00000 6.71587 109. RY*( 1) H 6 0.00312 0.43764 110. RY*( 2) H 6 0.00022 2.08353 111. RY*( 3) H 6 0.00011 2.33980 112. RY*( 4) H 6 0.00005 2.45605 113. RY*( 5) H 6 0.00005 1.64803 114. BD*( 1) C 1 - C 2 0.10531 0.32215 117(g),120(g),17(g),39(g) 115. BD*( 1) C 1 - O 5 0.00392 0.59219 116. BD*( 2) C 1 - O 5 0.02961 -0.03658 117. BD*( 1) C 1 - H 6 0.06647 0.31685 118. BD*( 1) C 2 - O 3 0.00392 0.59219 119. BD*( 2) C 2 - O 3 0.02961 -0.03658 120. BD*( 1) C 2 - H 4 0.06647 0.31685 ------------------------------- Total Lewis 29.63824 ( 98.7941%) Valence non-Lewis 0.30530 ( 1.0177%) Rydberg non-Lewis 0.05646 ( 0.1882%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H2O2\ESSELMAN\24-May-20 25\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H2O2 gly oxal C2h\\0,1\C\C,1,1.525191527\O,2,1.202121797,1,121.474103\H,2,1.106 975825,1,115.0379644,3,180.,0\O,1,1.202121797,2,121.474103,3,180.,0\H, 1,1.106975825,2,115.0379644,3,0.,0\\Version=ES64L-G16RevC.01\State=1-A G\HF=-227.8995752\RMSD=8.906e-09\Dipole=0.,0.,0.\Quadrupole=-0.873088, 2.3432083,-1.4701203,0.,-4.4280199,0.\PG=C02H [SGH(C2H2O2)]\\@ The archive entry for this job was punched. SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 14:52:39 2025.