Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385474/Gau-96838.inp" -scrdir="/scratch/webmo-1704971/385474/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 96839. 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 7-Jun-2026 ****************************************** %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; ------------------------- C2H6 staggered-ethane D3h ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.52875 B2 1.09268 B3 1.09268 B4 1.09268 B5 1.09268 B6 1.09268 B7 1.09268 A1 111.35512 A2 111.35511 A3 111.35511 A4 111.35512 A5 111.35511 A6 111.35511 D1 120.00001 D2 -120.00001 D3 180. D4 -59.99999 D5 59.99999 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 1.528754 3 1 0 1.017659 0.000000 1.926651 4 1 0 -0.508830 0.881319 1.926651 5 1 0 -0.508830 -0.881319 1.926651 6 1 0 -1.017659 0.000000 -0.397897 7 1 0 0.508830 0.881319 -0.397897 8 1 0 0.508830 -0.881319 -0.397897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528754 0.000000 3 H 2.178902 1.092681 0.000000 4 H 2.178902 1.092682 1.762638 0.000000 5 H 2.178902 1.092682 1.762638 1.762638 0.000000 6 H 1.092681 2.178902 3.089667 2.537549 2.537549 7 H 1.092682 2.178902 2.537549 2.537549 3.089668 8 H 1.092682 2.178902 2.537549 3.089668 2.537549 6 7 8 6 H 0.000000 7 H 1.762638 0.000000 8 H 1.762638 1.762638 0.000000 Stoichiometry C2H6 Framework group S6[C3(C.C),X(H6)] Deg. of freedom 3 Full point group S6 NOp 6 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.764377 2 6 0 0.000000 0.000000 -0.764377 3 1 0 0.000000 1.017659 -1.162274 4 1 0 0.881319 -0.508830 -1.162274 5 1 0 -0.881319 -0.508830 -1.162274 6 1 0 -0.000000 -1.017659 1.162274 7 1 0 0.881319 0.508830 1.162274 8 1 0 -0.881319 0.508830 1.162274 --------------------------------------------------------------------- Rotational constants (GHZ): 80.7005046 19.9577508 19.9577508 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 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 **** 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 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 **** 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 **** 7 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 **** 8 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 47 symmetry adapted cartesian basis functions of AU symmetry. There are 45 symmetry adapted basis functions of AG symmetry. There are 45 symmetry adapted basis functions of AU symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2053822028 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 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= 90 RedAO= T EigKep= 1.76D-04 NBF= 45 45 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 45 45 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 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) (AU) (AG) (AU) (EU) (EU) (AG) (EG) (EG) Virtual (AG) (AU) (EU) (EU) (AG) (EG) (EG) (EG) (EG) (AU) (EU) (EU) (AU) (AG) (AU) (EU) (EU) (AG) (EG) (EG) (AU) (EG) (EG) (EU) (EU) (AG) (EU) (EU) (AU) (AG) (AU) (EG) (EG) (EG) (EG) (EU) (EU) (AG) (AU) (AU) (AG) (EG) (EG) (EU) (EU) (AU) (AG) (EG) (EG) (EU) (EU) (AG) (AU) (EU) (EU) (EG) (EG) (EU) (EU) (EG) (EG) (AG) (AU) (AG) (EU) (EU) (EG) (EG) (AG) (EU) (EU) (EG) (EG) (AU) (EU) (EU) (EG) (EG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=23091030. 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) = -79.8583737057 A.U. after 8 cycles NFock= 8 Conv=0.75D-09 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (EU) (EU) (AG) (EG) (EG) Virtual (AG) (AU) (EU) (EU) (AG) (EG) (EG) (AU) (EG) (EG) (EU) (EU) (AG) (AU) (AU) (EU) (EU) (EG) (EG) (AG) (AU) (EU) (EU) (EG) (EG) (AG) (EU) (EU) (AU) (AG) (AU) (EG) (EG) (EG) (EG) (EU) (EU) (AG) (AU) (AU) (AG) (EG) (EG) (EU) (EU) (AU) (AG) (EG) (EG) (EU) (EU) (AG) (AU) (EU) (EU) (EG) (EG) (EU) (EU) (EG) (EG) (AG) (AU) (AG) (EU) (EU) (EG) (EG) (AG) (EU) (EU) (EG) (EG) (AU) (EU) (EU) (EG) (EG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.15776 -10.15753 -0.75454 -0.61792 -0.43691 Alpha occ. eigenvalues -- -0.43691 -0.37129 -0.34599 -0.34599 Alpha virt. eigenvalues -- 0.00959 0.02942 0.04863 0.04863 0.07941 Alpha virt. eigenvalues -- 0.08471 0.08471 0.13470 0.14783 0.14783 Alpha virt. eigenvalues -- 0.17107 0.17107 0.22064 0.23879 0.25494 Alpha virt. eigenvalues -- 0.39177 0.39177 0.44728 0.44728 0.44749 Alpha virt. eigenvalues -- 0.53516 0.57110 0.57110 0.57504 0.57504 Alpha virt. eigenvalues -- 0.64450 0.66103 0.66103 0.71474 0.79406 Alpha virt. eigenvalues -- 0.89469 0.90916 0.90916 1.04053 1.04053 Alpha virt. eigenvalues -- 1.18457 1.18457 1.24508 1.27011 1.46375 Alpha virt. eigenvalues -- 1.47064 1.70760 1.70760 1.72283 1.72283 Alpha virt. eigenvalues -- 1.83305 1.95536 2.11348 2.11348 2.21503 Alpha virt. eigenvalues -- 2.21503 2.31106 2.35639 2.36669 2.36669 Alpha virt. eigenvalues -- 2.44656 2.44656 2.64239 2.64239 2.69573 Alpha virt. eigenvalues -- 2.69573 2.77560 2.77808 3.14777 3.19549 Alpha virt. eigenvalues -- 3.19549 3.23735 3.23735 3.31735 3.36338 Alpha virt. eigenvalues -- 3.36338 3.46344 3.46344 3.55618 4.21571 Alpha virt. eigenvalues -- 4.21571 4.24170 4.24170 4.46022 23.91552 Alpha virt. eigenvalues -- 24.03664 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (AU)--O (AG)--O (AU)--O (EU)--O Eigenvalues -- -10.15776 -10.15753 -0.75454 -0.61792 -0.43691 1 1 C 1S 0.39808 0.39808 -0.08180 -0.07143 -0.00000 2 2S 0.32743 0.32756 -0.12646 -0.11115 -0.00000 3 2PX -0.00000 0.00000 0.00000 -0.00000 0.03805 4 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.14220 5 2PZ -0.00055 0.00011 -0.02495 0.05971 0.00000 6 3S 0.01453 0.01324 0.32812 0.29546 0.00000 7 3PX 0.00000 -0.00000 -0.00000 0.00000 0.05252 8 3PY 0.00000 0.00000 0.00000 0.00000 0.19627 9 3PZ 0.00173 0.00069 -0.04544 0.07983 -0.00000 10 4S -0.00277 -0.00817 0.18232 0.18455 -0.00000 11 4PX 0.00000 -0.00000 -0.00000 0.00000 0.03278 12 4PY 0.00000 0.00000 -0.00000 0.00000 0.12251 13 4PZ 0.00144 0.00135 -0.01416 0.05112 -0.00000 14 5S -0.00224 -0.01055 0.01181 0.13261 -0.00000 15 5PX -0.00000 -0.00000 -0.00000 -0.00000 0.00279 16 5PY -0.00000 -0.00000 -0.00000 0.00000 0.01042 17 5PZ -0.00068 0.00182 0.00363 -0.03130 0.00000 18 6D 0 -0.00005 -0.00016 0.00422 -0.00543 -0.00000 19 6D+1 0.00000 -0.00000 -0.00000 0.00000 0.00038 20 6D-1 0.00000 0.00000 -0.00000 -0.00000 0.00143 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00706 22 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00189 23 7D 0 -0.00211 0.00001 0.00787 -0.00593 0.00000 24 7D+1 0.00000 -0.00000 -0.00000 0.00000 -0.00241 25 7D-1 0.00000 0.00000 -0.00000 0.00000 -0.00900 26 7D+2 0.00000 0.00000 -0.00000 0.00000 -0.00132 27 7D-2 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 28 2 C 1S 0.39808 -0.39808 -0.08180 0.07143 0.00000 29 2S 0.32743 -0.32756 -0.12646 0.11115 0.00000 30 2PX 0.00000 0.00000 -0.00000 -0.00000 0.03805 31 2PY 0.00000 -0.00000 0.00000 -0.00000 0.14220 32 2PZ 0.00055 0.00011 0.02495 0.05971 0.00000 33 3S 0.01453 -0.01324 0.32812 -0.29546 -0.00000 34 3PX -0.00000 -0.00000 0.00000 0.00000 0.05252 35 3PY -0.00000 0.00000 -0.00000 0.00000 0.19627 36 3PZ -0.00173 0.00069 0.04544 0.07983 -0.00000 37 4S -0.00277 0.00817 0.18232 -0.18455 0.00000 38 4PX -0.00000 -0.00000 0.00000 0.00000 0.03278 39 4PY -0.00000 0.00000 0.00000 0.00000 0.12251 40 4PZ -0.00144 0.00135 0.01416 0.05112 -0.00000 41 5S -0.00224 0.01055 0.01181 -0.13261 0.00000 42 5PX 0.00000 -0.00000 0.00000 -0.00000 0.00279 43 5PY 0.00000 -0.00000 0.00000 0.00000 0.01042 44 5PZ 0.00068 0.00182 -0.00363 -0.03130 0.00000 45 6D 0 -0.00005 0.00016 0.00422 0.00543 0.00000 46 6D+1 0.00000 0.00000 -0.00000 -0.00000 -0.00038 47 6D-1 0.00000 -0.00000 -0.00000 0.00000 -0.00143 48 6D+2 0.00000 -0.00000 0.00000 -0.00000 -0.00706 49 6D-2 0.00000 0.00000 0.00000 -0.00000 -0.00189 50 7D 0 -0.00211 -0.00001 0.00787 0.00593 -0.00000 51 7D+1 0.00000 0.00000 -0.00000 -0.00000 0.00241 52 7D-1 0.00000 -0.00000 -0.00000 -0.00000 0.00900 53 7D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00132 54 7D-2 -0.00000 -0.00000 -0.00000 0.00000 0.00035 55 3 H 1S 0.00013 -0.00018 0.05457 -0.07491 0.10840 56 2S -0.00354 0.00199 0.06529 -0.09438 0.15811 57 3S 0.00240 -0.00266 -0.00352 -0.00363 0.04743 58 4PX 0.00000 -0.00000 -0.00000 0.00000 0.00222 59 4PY 0.00164 -0.00130 -0.01038 0.01316 -0.01116 60 4PZ -0.00056 0.00042 0.00512 -0.00231 0.00796 61 4 H 1S 0.00013 -0.00018 0.05457 -0.07491 -0.02908 62 2S -0.00354 0.00199 0.06529 -0.09438 -0.04241 63 3S 0.00240 -0.00266 -0.00352 -0.00363 -0.01272 64 4PX 0.00142 -0.00113 -0.00899 0.01140 0.00674 65 4PY -0.00082 0.00065 0.00519 -0.00658 0.00569 66 4PZ -0.00056 0.00042 0.00512 -0.00231 -0.00213 67 5 H 1S 0.00013 -0.00018 0.05457 -0.07491 -0.07932 68 2S -0.00354 0.00199 0.06529 -0.09438 -0.11569 69 3S 0.00240 -0.00266 -0.00352 -0.00363 -0.03470 70 4PX -0.00142 0.00113 0.00899 -0.01140 -0.01011 71 4PY -0.00082 0.00065 0.00519 -0.00658 0.00118 72 4PZ -0.00056 0.00042 0.00512 -0.00231 -0.00582 73 6 H 1S 0.00013 0.00018 0.05457 0.07491 -0.10840 74 2S -0.00354 -0.00199 0.06529 0.09438 -0.15811 75 3S 0.00240 0.00266 -0.00352 0.00363 -0.04743 76 4PX -0.00000 -0.00000 0.00000 0.00000 0.00222 77 4PY -0.00164 -0.00130 0.01038 0.01316 -0.01116 78 4PZ 0.00056 0.00042 -0.00512 -0.00231 0.00796 79 7 H 1S 0.00013 0.00018 0.05457 0.07491 0.07932 80 2S -0.00354 -0.00199 0.06529 0.09438 0.11569 81 3S 0.00240 0.00266 -0.00352 0.00363 0.03470 82 4PX 0.00142 0.00113 -0.00899 -0.01140 -0.01011 83 4PY 0.00082 0.00065 -0.00519 -0.00658 0.00118 84 4PZ 0.00056 0.00042 -0.00512 -0.00231 -0.00582 85 8 H 1S 0.00013 0.00018 0.05457 0.07491 0.02908 86 2S -0.00354 -0.00199 0.06529 0.09438 0.04241 87 3S 0.00240 0.00266 -0.00352 0.00363 0.01272 88 4PX -0.00142 -0.00113 0.00899 0.01140 0.00674 89 4PY 0.00082 0.00065 -0.00519 -0.00658 0.00569 90 4PZ 0.00056 0.00042 -0.00512 -0.00231 -0.00213 6 7 8 9 10 (EU)--O (AG)--O (EG)--O (EG)--O (AG)--V Eigenvalues -- -0.43691 -0.37129 -0.34599 -0.34599 0.00959 1 1 C 1S -0.00000 0.00989 -0.00000 0.00000 0.02762 2 2S -0.00000 0.01613 -0.00000 -0.00000 0.04554 3 2PX 0.14220 0.00000 0.07010 0.12816 0.00000 4 2PY -0.03805 -0.00000 -0.12816 0.07010 -0.00000 5 2PZ -0.00000 0.18944 -0.00000 -0.00000 -0.04470 6 3S 0.00000 -0.05032 0.00000 -0.00000 -0.14068 7 3PX 0.19627 -0.00000 0.09435 0.17250 0.00000 8 3PY -0.05252 0.00000 -0.17250 0.09435 -0.00000 9 3PZ 0.00000 0.27551 -0.00000 -0.00000 -0.07763 10 4S -0.00000 -0.01939 -0.00000 0.00000 -0.35175 11 4PX 0.12251 0.00000 0.06978 0.12757 0.00000 12 4PY -0.03278 0.00000 -0.12757 0.06978 -0.00000 13 4PZ 0.00000 0.18746 -0.00000 0.00000 -0.08032 14 5S 0.00000 0.01289 -0.00000 0.00000 1.30637 15 5PX 0.01042 0.00000 0.01048 0.01916 0.00000 16 5PY -0.00279 -0.00000 -0.01916 0.01048 -0.00000 17 5PZ -0.00000 0.01133 0.00000 -0.00000 0.14233 18 6D 0 0.00000 -0.01274 -0.00000 0.00000 -0.00251 19 6D+1 0.00143 0.00000 0.00537 0.00981 0.00000 20 6D-1 -0.00038 0.00000 -0.00981 0.00537 -0.00000 21 6D+2 -0.00189 -0.00000 -0.00822 0.00450 0.00000 22 6D-2 0.00706 -0.00000 0.00450 0.00822 -0.00000 23 7D 0 -0.00000 -0.01396 0.00000 -0.00000 -0.00061 24 7D+1 -0.00900 -0.00000 0.00920 0.01682 0.00000 25 7D-1 0.00241 0.00000 -0.01682 0.00920 -0.00000 26 7D+2 0.00035 0.00000 -0.00578 0.00316 -0.00000 27 7D-2 -0.00132 0.00000 0.00316 0.00578 0.00000 28 2 C 1S 0.00000 0.00989 -0.00000 0.00000 0.02762 29 2S 0.00000 0.01613 -0.00000 -0.00000 0.04554 30 2PX 0.14220 -0.00000 -0.07010 -0.12816 -0.00000 31 2PY -0.03805 0.00000 0.12816 -0.07010 0.00000 32 2PZ -0.00000 -0.18944 0.00000 0.00000 0.04470 33 3S -0.00000 -0.05032 0.00000 -0.00000 -0.14068 34 3PX 0.19627 0.00000 -0.09435 -0.17250 -0.00000 35 3PY -0.05252 -0.00000 0.17250 -0.09435 0.00000 36 3PZ 0.00000 -0.27551 0.00000 0.00000 0.07763 37 4S 0.00000 -0.01939 -0.00000 0.00000 -0.35175 38 4PX 0.12251 -0.00000 -0.06978 -0.12757 -0.00000 39 4PY -0.03278 -0.00000 0.12757 -0.06978 0.00000 40 4PZ 0.00000 -0.18746 0.00000 -0.00000 0.08032 41 5S -0.00000 0.01289 -0.00000 0.00000 1.30637 42 5PX 0.01042 -0.00000 -0.01048 -0.01916 -0.00000 43 5PY -0.00279 0.00000 0.01916 -0.01048 0.00000 44 5PZ -0.00000 -0.01133 -0.00000 0.00000 -0.14233 45 6D 0 -0.00000 -0.01274 -0.00000 0.00000 -0.00251 46 6D+1 -0.00143 0.00000 0.00537 0.00981 0.00000 47 6D-1 0.00038 0.00000 -0.00981 0.00537 -0.00000 48 6D+2 0.00189 -0.00000 -0.00822 0.00450 0.00000 49 6D-2 -0.00706 -0.00000 0.00450 0.00822 -0.00000 50 7D 0 0.00000 -0.01396 0.00000 -0.00000 -0.00061 51 7D+1 0.00900 -0.00000 0.00920 0.01682 0.00000 52 7D-1 -0.00241 0.00000 -0.01682 0.00920 -0.00000 53 7D+2 -0.00035 0.00000 -0.00578 0.00316 -0.00000 54 7D-2 0.00132 0.00000 0.00316 0.00578 0.00000 55 3 H 1S -0.02901 0.05141 0.11729 -0.06415 -0.00920 56 2S -0.04231 0.07249 0.17335 -0.09481 0.06828 57 3S -0.01269 0.03242 0.09755 -0.05335 -0.33559 58 4PX 0.00830 -0.00000 -0.00428 -0.00782 -0.00000 59 4PY 0.00299 -0.00739 -0.01030 0.00564 0.01023 60 4PZ -0.00213 -0.00788 0.00745 -0.00408 0.00062 61 4 H 1S 0.10838 0.05141 -0.11420 -0.06950 -0.00920 62 2S 0.15808 0.07249 -0.16879 -0.10272 0.06828 63 3S 0.04742 0.03242 -0.09498 -0.05780 -0.33559 64 4PX -0.00855 -0.00640 0.01101 0.00148 0.00886 65 4PY 0.00751 0.00370 -0.00100 -0.00965 -0.00512 66 4PZ 0.00796 -0.00788 -0.00726 -0.00442 0.00062 67 5 H 1S -0.07937 0.05141 -0.00309 0.13365 -0.00920 68 2S -0.11577 0.07249 -0.00456 0.19753 0.06828 69 3S -0.03473 0.03242 -0.00257 0.11115 -0.33559 70 4PX -0.00404 0.00640 -0.00469 0.01007 -0.00886 71 4PY -0.00935 0.00370 0.00758 0.00605 -0.00512 72 4PZ -0.00583 -0.00788 -0.00020 0.00849 0.00062 73 6 H 1S 0.02901 0.05141 0.11729 -0.06415 -0.00920 74 2S 0.04231 0.07249 0.17335 -0.09481 0.06828 75 3S 0.01269 0.03242 0.09755 -0.05335 -0.33559 76 4PX 0.00830 0.00000 0.00428 0.00782 0.00000 77 4PY 0.00299 0.00739 0.01030 -0.00564 -0.01023 78 4PZ -0.00213 0.00788 -0.00745 0.00408 -0.00062 79 7 H 1S 0.07937 0.05141 -0.00309 0.13365 -0.00920 80 2S 0.11577 0.07249 -0.00456 0.19753 0.06828 81 3S 0.03473 0.03242 -0.00257 0.11115 -0.33559 82 4PX -0.00404 -0.00640 0.00469 -0.01007 0.00886 83 4PY -0.00935 -0.00370 -0.00758 -0.00605 0.00512 84 4PZ -0.00583 0.00788 0.00020 -0.00849 -0.00062 85 8 H 1S -0.10838 0.05141 -0.11420 -0.06950 -0.00920 86 2S -0.15808 0.07249 -0.16879 -0.10272 0.06828 87 3S -0.04742 0.03242 -0.09498 -0.05780 -0.33559 88 4PX -0.00855 0.00640 -0.01101 -0.00148 -0.00886 89 4PY 0.00751 -0.00370 0.00100 0.00965 0.00512 90 4PZ 0.00796 0.00788 0.00726 0.00442 -0.00062 11 12 13 14 15 (AU)--V (EU)--V (EU)--V (AG)--V (EG)--V Eigenvalues -- 0.02942 0.04863 0.04863 0.07941 0.08471 1 1 C 1S -0.02903 -0.00000 -0.00000 -0.01273 -0.00000 2 2S -0.04775 -0.00000 -0.00000 -0.01999 -0.00000 3 2PX -0.00000 -0.06551 -0.01419 0.00000 0.00276 4 2PY 0.00000 0.01419 -0.06551 0.00000 -0.04143 5 2PZ 0.00137 0.00000 0.00000 -0.03244 -0.00000 6 3S 0.15723 0.00000 0.00000 0.03979 -0.00000 7 3PX 0.00000 -0.12735 -0.02759 0.00000 0.00534 8 3PY 0.00000 0.02759 -0.12735 0.00000 -0.08001 9 3PZ 0.02416 0.00000 0.00000 -0.02687 -0.00000 10 4S 0.11044 0.00000 0.00000 0.35111 -0.00000 11 4PX -0.00000 -0.26250 -0.05688 -0.00000 0.00376 12 4PY 0.00000 0.05688 -0.26250 -0.00000 -0.05630 13 4PZ 0.18310 -0.00000 -0.00000 -0.09495 -0.00000 14 5S 2.52924 -0.00000 -0.00000 0.08294 -0.00000 15 5PX -0.00000 0.72658 0.15743 -0.00000 -0.15612 16 5PY -0.00000 -0.15743 0.72658 -0.00000 2.34000 17 5PZ -1.60330 0.00000 0.00000 1.37222 0.00000 18 6D 0 -0.00285 -0.00000 -0.00000 0.00833 0.00000 19 6D+1 0.00000 0.00218 0.00047 -0.00000 0.00016 20 6D-1 0.00000 -0.00047 0.00218 -0.00000 -0.00237 21 6D+2 -0.00000 0.00013 -0.00062 0.00000 -0.00485 22 6D-2 0.00000 -0.00062 -0.00013 0.00000 0.00032 23 7D 0 -0.05602 0.00000 0.00000 0.02758 0.00000 24 7D+1 0.00000 -0.02196 -0.00476 0.00000 0.00005 25 7D-1 0.00000 0.00476 -0.02196 -0.00000 -0.00081 26 7D+2 0.00000 0.01145 -0.05283 -0.00000 -0.02295 27 7D-2 0.00000 -0.05283 -0.01145 -0.00000 0.00153 28 2 C 1S 0.02903 0.00000 0.00000 -0.01273 -0.00000 29 2S 0.04775 0.00000 0.00000 -0.01999 -0.00000 30 2PX -0.00000 -0.06551 -0.01419 -0.00000 -0.00276 31 2PY 0.00000 0.01419 -0.06551 -0.00000 0.04143 32 2PZ 0.00137 0.00000 0.00000 0.03244 0.00000 33 3S -0.15723 -0.00000 -0.00000 0.03979 -0.00000 34 3PX 0.00000 -0.12735 -0.02759 -0.00000 -0.00534 35 3PY 0.00000 0.02759 -0.12735 -0.00000 0.08001 36 3PZ 0.02416 0.00000 0.00000 0.02687 0.00000 37 4S -0.11044 -0.00000 -0.00000 0.35111 -0.00000 38 4PX -0.00000 -0.26250 -0.05688 0.00000 -0.00376 39 4PY 0.00000 0.05688 -0.26250 0.00000 0.05630 40 4PZ 0.18310 -0.00000 -0.00000 0.09495 0.00000 41 5S -2.52924 0.00000 0.00000 0.08294 -0.00000 42 5PX -0.00000 0.72658 0.15743 0.00000 0.15612 43 5PY -0.00000 -0.15743 0.72658 0.00000 -2.34000 44 5PZ -1.60330 0.00000 0.00000 -1.37222 -0.00000 45 6D 0 0.00285 0.00000 0.00000 0.00833 0.00000 46 6D+1 -0.00000 -0.00218 -0.00047 -0.00000 0.00016 47 6D-1 -0.00000 0.00047 -0.00218 -0.00000 -0.00237 48 6D+2 0.00000 -0.00013 0.00062 0.00000 -0.00485 49 6D-2 -0.00000 0.00062 0.00013 0.00000 0.00032 50 7D 0 0.05602 -0.00000 -0.00000 0.02758 0.00000 51 7D+1 -0.00000 0.02196 0.00476 0.00000 0.00005 52 7D-1 -0.00000 -0.00476 0.02196 -0.00000 -0.00081 53 7D+2 -0.00000 -0.01145 0.05283 -0.00000 -0.02295 54 7D-2 -0.00000 0.05283 0.01145 -0.00000 0.00153 55 3 H 1S -0.00682 0.00373 -0.01722 -0.01371 0.03003 56 2S 0.03892 -0.02972 0.13714 -0.03609 -0.04253 57 3S -0.10865 0.05588 -0.25792 0.00859 0.59451 58 4PX -0.00000 0.00009 0.00002 0.00000 0.00041 59 4PY 0.00449 0.00045 -0.00208 -0.00369 -0.00338 60 4PZ -0.00811 -0.00060 0.00276 -0.00821 0.00657 61 4 H 1S -0.00682 -0.01678 0.00538 -0.01371 -0.01675 62 2S 0.03892 0.13363 -0.04284 -0.03609 0.02372 63 3S -0.10865 -0.25131 0.08056 0.00859 -0.33161 64 4PX 0.00389 -0.00175 0.00061 -0.00319 -0.00093 65 4PY -0.00225 0.00104 -0.00025 0.00184 -0.00539 66 4PZ -0.00811 0.00269 -0.00086 -0.00821 -0.00366 67 5 H 1S -0.00682 0.01305 0.01184 -0.01371 -0.01328 68 2S 0.03892 -0.10391 -0.09431 -0.03609 0.01881 69 3S -0.10865 0.19543 0.17736 0.00859 -0.26291 70 4PX -0.00389 -0.00134 -0.00127 0.00319 0.00148 71 4PY -0.00225 -0.00084 -0.00066 0.00184 -0.00555 72 4PZ -0.00811 -0.00209 -0.00190 -0.00821 -0.00290 73 6 H 1S 0.00682 -0.00373 0.01722 -0.01371 0.03003 74 2S -0.03892 0.02972 -0.13714 -0.03609 -0.04253 75 3S 0.10865 -0.05588 0.25792 0.00859 0.59451 76 4PX -0.00000 0.00009 0.00002 -0.00000 -0.00041 77 4PY 0.00449 0.00045 -0.00208 0.00369 0.00338 78 4PZ -0.00811 -0.00060 0.00276 0.00821 -0.00657 79 7 H 1S 0.00682 -0.01305 -0.01184 -0.01371 -0.01328 80 2S -0.03892 0.10391 0.09431 -0.03609 0.01881 81 3S 0.10865 -0.19543 -0.17736 0.00859 -0.26291 82 4PX -0.00389 -0.00134 -0.00127 -0.00319 -0.00148 83 4PY -0.00225 -0.00084 -0.00066 -0.00184 0.00555 84 4PZ -0.00811 -0.00209 -0.00190 0.00821 0.00290 85 8 H 1S 0.00682 0.01678 -0.00538 -0.01371 -0.01675 86 2S -0.03892 -0.13363 0.04284 -0.03609 0.02372 87 3S 0.10865 0.25131 -0.08056 0.00859 -0.33161 88 4PX 0.00389 -0.00175 0.00061 0.00319 0.00093 89 4PY -0.00225 0.00104 -0.00025 -0.00184 0.00539 90 4PZ -0.00811 0.00269 -0.00086 0.00821 0.00366 16 17 18 19 20 (EG)--V (AU)--V (EG)--V (EG)--V (EU)--V Eigenvalues -- 0.08471 0.13470 0.14783 0.14783 0.17107 1 1 C 1S -0.00000 0.01609 0.00000 -0.00000 -0.00000 2 2S -0.00000 0.02650 0.00000 -0.00000 -0.00000 3 2PX -0.04143 -0.00000 -0.01652 -0.11213 0.01000 4 2PY -0.00276 -0.00000 0.11213 -0.01652 -0.10090 5 2PZ -0.00000 -0.04185 -0.00000 0.00000 0.00000 6 3S 0.00000 -0.07003 -0.00000 -0.00000 0.00000 7 3PX -0.08001 -0.00000 -0.01477 -0.10029 0.01225 8 3PY -0.00534 0.00000 0.10029 -0.01477 -0.12354 9 3PZ -0.00000 -0.07066 0.00000 0.00000 0.00000 10 4S -0.00000 -0.25861 -0.00000 0.00000 0.00000 11 4PX -0.05630 -0.00000 -0.19303 -1.31032 0.08395 12 4PY -0.00376 -0.00000 1.31032 -0.19303 -0.84674 13 4PZ -0.00000 -0.24661 -0.00000 0.00000 -0.00000 14 5S -0.00000 32.40151 -0.00000 0.00000 -0.00000 15 5PX 2.34000 -0.00000 -0.13121 -0.89069 0.07044 16 5PY 0.15612 -0.00000 0.89069 -0.13121 -0.71047 17 5PZ 0.00000 -9.61586 0.00000 -0.00000 0.00000 18 6D 0 0.00000 -0.00394 -0.00000 0.00000 -0.00000 19 6D+1 -0.00237 0.00000 -0.00064 -0.00436 -0.00167 20 6D-1 -0.00016 0.00000 0.00436 -0.00064 0.01689 21 6D+2 -0.00032 0.00000 -0.01295 0.00191 0.01241 22 6D-2 -0.00485 0.00000 0.00191 0.01295 -0.00123 23 7D 0 0.00000 -0.00276 0.00000 -0.00000 0.00000 24 7D+1 -0.00081 0.00000 0.00117 0.00797 -0.00088 25 7D-1 -0.00005 0.00000 -0.00797 0.00117 0.00892 26 7D+2 -0.00153 0.00000 -0.00072 0.00011 -0.00776 27 7D-2 -0.02295 0.00000 0.00011 0.00072 0.00077 28 2 C 1S -0.00000 -0.01609 0.00000 -0.00000 0.00000 29 2S -0.00000 -0.02650 0.00000 -0.00000 0.00000 30 2PX 0.04143 -0.00000 0.01652 0.11213 0.01000 31 2PY 0.00276 -0.00000 -0.11213 0.01652 -0.10090 32 2PZ 0.00000 -0.04185 0.00000 -0.00000 0.00000 33 3S 0.00000 0.07003 -0.00000 -0.00000 -0.00000 34 3PX 0.08001 -0.00000 0.01477 0.10029 0.01225 35 3PY 0.00534 0.00000 -0.10029 0.01477 -0.12354 36 3PZ 0.00000 -0.07066 -0.00000 -0.00000 0.00000 37 4S -0.00000 0.25861 -0.00000 0.00000 -0.00000 38 4PX 0.05630 -0.00000 0.19303 1.31032 0.08395 39 4PY 0.00376 -0.00000 -1.31032 0.19303 -0.84674 40 4PZ 0.00000 -0.24661 0.00000 -0.00000 -0.00000 41 5S -0.00000 -32.40151 -0.00000 0.00000 0.00000 42 5PX -2.34000 -0.00000 0.13121 0.89069 0.07044 43 5PY -0.15612 -0.00000 -0.89069 0.13121 -0.71047 44 5PZ -0.00000 -9.61586 -0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00394 -0.00000 0.00000 0.00000 46 6D+1 -0.00237 -0.00000 -0.00064 -0.00436 0.00167 47 6D-1 -0.00016 -0.00000 0.00436 -0.00064 -0.01689 48 6D+2 -0.00032 -0.00000 -0.01295 0.00191 -0.01241 49 6D-2 -0.00485 -0.00000 0.00191 0.01295 0.00123 50 7D 0 0.00000 0.00276 0.00000 -0.00000 -0.00000 51 7D+1 -0.00081 -0.00000 0.00117 0.00797 0.00088 52 7D-1 -0.00005 -0.00000 -0.00797 0.00117 -0.00892 53 7D+2 -0.00153 -0.00000 -0.00072 0.00011 0.00776 54 7D-2 -0.02295 -0.00000 0.00011 0.00072 -0.00077 55 3 H 1S 0.00200 -0.00469 0.02354 -0.00347 0.07859 56 2S -0.00284 -0.12517 0.17281 -0.02546 0.21449 57 3S 0.03966 0.60290 1.82936 -0.26949 1.94466 58 4PX -0.00617 0.00000 0.00212 0.01437 0.00127 59 4PY -0.00023 -0.00668 0.01386 -0.00204 0.00149 60 4PZ 0.00044 -0.00345 0.01085 -0.00160 -0.01172 61 4 H 1S 0.02501 -0.00469 -0.01477 -0.01865 -0.04604 62 2S -0.03541 -0.12517 -0.10845 -0.13693 -0.12566 63 3S 0.49503 0.60290 -1.14806 -1.44953 -1.13931 64 4PX -0.00416 -0.00579 -0.01323 -0.00500 -0.00597 65 4PY -0.00157 0.00334 -0.00551 0.01330 -0.00859 66 4PZ 0.00547 -0.00345 -0.00681 -0.00859 0.00687 67 5 H 1S -0.02701 -0.00469 -0.00877 0.02212 -0.03255 68 2S 0.03825 -0.12517 -0.06436 0.16239 -0.08883 69 3S -0.53469 0.60290 -0.68130 1.71902 -0.80536 70 4PX -0.00400 0.00579 0.01122 -0.00861 0.00638 71 4PY 0.00084 0.00334 -0.00911 -0.01115 -0.00982 72 4PZ -0.00591 -0.00345 -0.00404 0.01019 0.00486 73 6 H 1S 0.00200 0.00469 0.02354 -0.00347 -0.07859 74 2S -0.00284 0.12517 0.17281 -0.02546 -0.21449 75 3S 0.03966 -0.60290 1.82936 -0.26949 -1.94466 76 4PX 0.00617 0.00000 -0.00212 -0.01437 0.00127 77 4PY 0.00023 -0.00668 -0.01386 0.00204 0.00149 78 4PZ -0.00044 -0.00345 -0.01085 0.00160 -0.01172 79 7 H 1S -0.02701 0.00469 -0.00877 0.02212 0.03255 80 2S 0.03825 0.12517 -0.06436 0.16239 0.08883 81 3S -0.53469 -0.60290 -0.68130 1.71902 0.80536 82 4PX 0.00400 0.00579 -0.01122 0.00861 0.00638 83 4PY -0.00084 0.00334 0.00911 0.01115 -0.00982 84 4PZ 0.00591 -0.00345 0.00404 -0.01019 0.00486 85 8 H 1S 0.02501 0.00469 -0.01477 -0.01865 0.04604 86 2S -0.03541 0.12517 -0.10845 -0.13693 0.12566 87 3S 0.49503 -0.60290 -1.14806 -1.44953 1.13931 88 4PX 0.00416 -0.00579 0.01323 0.00500 -0.00597 89 4PY 0.00157 0.00334 0.00551 -0.01330 -0.00859 90 4PZ -0.00547 -0.00345 0.00681 0.00859 0.00687 21 22 23 24 25 (EU)--V (AG)--V (AU)--V (AU)--V (EU)--V Eigenvalues -- 0.17107 0.22064 0.23879 0.25494 0.39177 1 1 C 1S 0.00000 -0.03816 -0.04888 -0.02358 0.00000 2 2S 0.00000 -0.06065 -0.07771 -0.03623 0.00000 3 2PX 0.10090 0.00000 -0.00000 0.00000 -0.03604 4 2PY 0.01000 0.00000 0.00000 -0.00000 0.04587 5 2PZ -0.00000 0.06891 -0.11879 0.10294 -0.00000 6 3S -0.00000 0.12783 0.11938 0.05263 -0.00000 7 3PX 0.12354 0.00000 0.00000 0.00000 0.01062 8 3PY 0.01225 -0.00000 -0.00000 0.00000 -0.01351 9 3PZ -0.00000 0.05691 -0.25247 0.14086 -0.00000 10 4S 0.00000 1.95248 3.16983 1.25739 -0.00000 11 4PX 0.84674 0.00000 0.00000 0.00000 0.41309 12 4PY 0.08395 0.00000 -0.00000 0.00000 -0.52574 13 4PZ -0.00000 0.64156 -2.06511 1.24289 0.00000 14 5S 0.00000 2.63960 0.98275 31.07384 -0.00000 15 5PX 0.71047 0.00000 -0.00000 0.00000 -0.48119 16 5PY 0.07044 0.00000 0.00000 -0.00000 0.61241 17 5PZ -0.00000 -0.28995 0.57994 -8.02346 0.00000 18 6D 0 -0.00000 0.00774 -0.02706 0.01383 -0.00000 19 6D+1 -0.01689 -0.00000 0.00000 -0.00000 -0.01112 20 6D-1 -0.00167 -0.00000 0.00000 -0.00000 0.01415 21 6D+2 -0.00123 -0.00000 0.00000 -0.00000 0.01330 22 6D-2 -0.01241 -0.00000 -0.00000 -0.00000 -0.01045 23 7D 0 0.00000 -0.01141 0.12868 -0.02689 0.00000 24 7D+1 -0.00892 -0.00000 0.00000 0.00000 0.07038 25 7D-1 -0.00088 -0.00000 -0.00000 0.00000 -0.08958 26 7D+2 0.00077 -0.00000 -0.00000 0.00000 -0.13270 27 7D-2 0.00776 -0.00000 0.00000 0.00000 0.10427 28 2 C 1S -0.00000 -0.03816 0.04888 0.02358 -0.00000 29 2S -0.00000 -0.06065 0.07771 0.03623 -0.00000 30 2PX 0.10090 -0.00000 -0.00000 0.00000 -0.03604 31 2PY 0.01000 -0.00000 0.00000 -0.00000 0.04587 32 2PZ -0.00000 -0.06891 -0.11879 0.10294 -0.00000 33 3S 0.00000 0.12783 -0.11938 -0.05263 0.00000 34 3PX 0.12354 -0.00000 0.00000 0.00000 0.01062 35 3PY 0.01225 0.00000 -0.00000 0.00000 -0.01351 36 3PZ -0.00000 -0.05691 -0.25247 0.14086 -0.00000 37 4S -0.00000 1.95248 -3.16983 -1.25739 0.00000 38 4PX 0.84674 -0.00000 0.00000 0.00000 0.41309 39 4PY 0.08395 -0.00000 -0.00000 0.00000 -0.52574 40 4PZ -0.00000 -0.64156 -2.06511 1.24289 0.00000 41 5S -0.00000 2.63960 -0.98275 -31.07384 0.00000 42 5PX 0.71047 -0.00000 -0.00000 0.00000 -0.48119 43 5PY 0.07044 -0.00000 0.00000 -0.00000 0.61241 44 5PZ -0.00000 0.28995 0.57994 -8.02346 0.00000 45 6D 0 0.00000 0.00774 0.02706 -0.01383 0.00000 46 6D+1 0.01689 -0.00000 -0.00000 0.00000 0.01112 47 6D-1 0.00167 -0.00000 -0.00000 0.00000 -0.01415 48 6D+2 0.00123 -0.00000 -0.00000 0.00000 -0.01330 49 6D-2 0.01241 -0.00000 0.00000 0.00000 0.01045 50 7D 0 -0.00000 -0.01141 -0.12868 0.02689 -0.00000 51 7D+1 0.00892 -0.00000 -0.00000 -0.00000 -0.07038 52 7D-1 0.00088 -0.00000 0.00000 -0.00000 0.08958 53 7D+2 -0.00077 -0.00000 0.00000 -0.00000 0.13270 54 7D-2 -0.00776 -0.00000 -0.00000 -0.00000 -0.10427 55 3 H 1S -0.00779 -0.02811 -0.00089 0.04436 0.05767 56 2S -0.02127 -0.01923 -0.09007 0.06648 0.92056 57 3S -0.19281 -1.95474 0.64520 2.34987 -1.24858 58 4PX 0.01277 0.00000 -0.00000 -0.00000 0.01568 59 4PY -0.00015 -0.00910 0.00348 0.00935 -0.06313 60 4PZ 0.00116 -0.00096 -0.02038 0.00808 0.00853 61 4 H 1S -0.06417 -0.02811 -0.00089 0.04436 -0.06808 62 2S -0.17512 -0.01923 -0.09007 0.06648 -1.08669 63 3S -1.58772 -1.95474 0.64520 2.34987 1.47389 64 4PX 0.00269 -0.00788 0.00301 0.00810 0.05982 65 4PY 0.00709 0.00455 -0.00174 -0.00467 -0.04544 66 4PZ 0.00957 -0.00096 -0.02038 0.00808 -0.01008 67 5 H 1S 0.07196 -0.02811 -0.00089 0.04436 0.01041 68 2S 0.19639 -0.01923 -0.09007 0.06648 0.16612 69 3S 1.78053 -1.95474 0.64520 2.34987 -0.22532 70 4PX 0.00146 0.00788 -0.00301 -0.00810 0.02242 71 4PY -0.00526 0.00455 -0.00174 -0.00467 -0.01605 72 4PZ -0.01074 -0.00096 -0.02038 0.00808 0.00154 73 6 H 1S 0.00779 -0.02811 0.00089 -0.04436 -0.05767 74 2S 0.02127 -0.01923 0.09007 -0.06648 -0.92056 75 3S 0.19281 -1.95474 -0.64520 -2.34987 1.24858 76 4PX 0.01277 -0.00000 -0.00000 -0.00000 0.01568 77 4PY -0.00015 0.00910 0.00348 0.00935 -0.06313 78 4PZ 0.00116 0.00096 -0.02038 0.00808 0.00853 79 7 H 1S -0.07196 -0.02811 0.00089 -0.04436 -0.01041 80 2S -0.19639 -0.01923 0.09007 -0.06648 -0.16612 81 3S -1.78053 -1.95474 -0.64520 -2.34987 0.22532 82 4PX 0.00146 -0.00788 -0.00301 -0.00810 0.02242 83 4PY -0.00526 -0.00455 -0.00174 -0.00467 -0.01605 84 4PZ -0.01074 0.00096 -0.02038 0.00808 0.00154 85 8 H 1S 0.06417 -0.02811 0.00089 -0.04436 0.06808 86 2S 0.17512 -0.01923 0.09007 -0.06648 1.08669 87 3S 1.58772 -1.95474 -0.64520 -2.34987 -1.47389 88 4PX 0.00269 0.00788 0.00301 0.00810 0.05982 89 4PY 0.00709 -0.00455 -0.00174 -0.00467 -0.04544 90 4PZ 0.00957 0.00096 -0.02038 0.00808 -0.01008 26 27 28 29 30 (EU)--V (EG)--V (EG)--V (AG)--V (AU)--V Eigenvalues -- 0.39177 0.44728 0.44728 0.44749 0.53516 1 1 C 1S -0.00000 -0.00000 -0.00000 -0.01140 -0.03499 2 2S -0.00000 -0.00000 -0.00000 -0.02561 -0.06260 3 2PX 0.04587 0.05192 -0.02406 -0.00000 0.00000 4 2PY 0.03604 0.02406 0.05192 -0.00000 -0.00000 5 2PZ 0.00000 -0.00000 -0.00000 -0.06723 -0.24270 6 3S -0.00000 0.00000 0.00000 0.16080 0.31762 7 3PX -0.01351 0.12293 -0.05697 -0.00000 0.00000 8 3PY -0.01062 0.05697 0.12293 -0.00000 -0.00000 9 3PZ 0.00000 -0.00000 -0.00000 -0.38131 -0.24790 10 4S 0.00000 0.00000 0.00000 0.74799 -2.74225 11 4PX -0.52574 -1.43602 0.66553 0.00000 -0.00000 12 4PY -0.41309 -0.66553 -1.43602 0.00000 0.00000 13 4PZ -0.00000 0.00000 0.00000 1.28811 3.38398 14 5S 0.00000 -0.00000 -0.00000 -0.18885 5.16845 15 5PX 0.61241 1.55982 -0.72291 -0.00000 -0.00000 16 5PY 0.48119 0.72291 1.55982 -0.00000 0.00000 17 5PZ -0.00000 -0.00000 -0.00000 -0.93962 -1.85369 18 6D 0 0.00000 0.00000 0.00000 0.03274 0.00371 19 6D+1 0.01415 -0.00500 0.00232 0.00000 -0.00000 20 6D-1 0.01112 -0.00232 -0.00500 0.00000 0.00000 21 6D+2 0.01045 0.00475 0.01026 -0.00000 0.00000 22 6D-2 0.01330 0.01026 -0.00475 -0.00000 -0.00000 23 7D 0 0.00000 0.00000 0.00000 0.04386 -0.67419 24 7D+1 -0.08958 -0.08092 0.03751 0.00000 -0.00000 25 7D-1 -0.07038 -0.03751 -0.08092 0.00000 0.00000 26 7D+2 -0.10427 0.02890 0.06236 -0.00000 0.00000 27 7D-2 -0.13270 0.06236 -0.02890 -0.00000 -0.00000 28 2 C 1S 0.00000 -0.00000 -0.00000 -0.01140 0.03499 29 2S 0.00000 -0.00000 -0.00000 -0.02561 0.06260 30 2PX 0.04587 -0.05192 0.02406 0.00000 0.00000 31 2PY 0.03604 -0.02406 -0.05192 0.00000 -0.00000 32 2PZ 0.00000 0.00000 0.00000 0.06723 -0.24270 33 3S 0.00000 0.00000 0.00000 0.16080 -0.31762 34 3PX -0.01351 -0.12293 0.05697 0.00000 0.00000 35 3PY -0.01062 -0.05697 -0.12293 0.00000 -0.00000 36 3PZ 0.00000 0.00000 0.00000 0.38131 -0.24790 37 4S -0.00000 0.00000 0.00000 0.74799 2.74225 38 4PX -0.52574 1.43602 -0.66553 -0.00000 -0.00000 39 4PY -0.41309 0.66553 1.43602 -0.00000 0.00000 40 4PZ -0.00000 -0.00000 -0.00000 -1.28811 3.38398 41 5S -0.00000 -0.00000 -0.00000 -0.18885 -5.16845 42 5PX 0.61241 -1.55982 0.72291 0.00000 -0.00000 43 5PY 0.48119 -0.72291 -1.55982 0.00000 0.00000 44 5PZ -0.00000 0.00000 0.00000 0.93962 -1.85369 45 6D 0 -0.00000 0.00000 0.00000 0.03274 -0.00371 46 6D+1 -0.01415 -0.00500 0.00232 0.00000 0.00000 47 6D-1 -0.01112 -0.00232 -0.00500 0.00000 -0.00000 48 6D+2 -0.01045 0.00475 0.01026 -0.00000 -0.00000 49 6D-2 -0.01330 0.01026 -0.00475 -0.00000 0.00000 50 7D 0 -0.00000 0.00000 0.00000 0.04386 0.67419 51 7D+1 0.08958 -0.08092 0.03751 0.00000 0.00000 52 7D-1 0.07038 -0.03751 -0.08092 0.00000 -0.00000 53 7D+2 0.10427 0.02890 0.06236 -0.00000 -0.00000 54 7D-2 0.13270 0.06236 -0.02890 -0.00000 0.00000 55 3 H 1S 0.04531 -0.00838 -0.01807 -0.02960 0.02806 56 2S 0.72331 -0.43096 -0.92987 -0.47576 0.48202 57 3S -0.98104 0.50043 1.07978 0.05623 0.20946 58 4PX -0.01995 0.00806 -0.00374 -0.00000 -0.00000 59 4PY -0.04960 0.01571 0.03390 0.00248 -0.02863 60 4PZ 0.00671 -0.02150 -0.04638 -0.01590 -0.00009 61 4 H 1S 0.02729 -0.01146 0.01629 -0.02960 0.02806 62 2S 0.43558 -0.58982 0.83815 -0.47576 0.48202 63 3S -0.59078 0.68490 -0.97328 0.05623 0.20946 64 4PX -0.03764 0.02226 -0.02391 0.00215 -0.02479 65 4PY -0.00546 -0.00446 0.01971 -0.00124 0.01431 66 4PZ 0.00404 -0.02942 0.04181 -0.01590 -0.00009 67 5 H 1S -0.07260 0.01984 0.00178 -0.02960 0.02806 68 2S -1.15889 1.02077 0.09172 -0.47576 0.48202 69 3S 1.57182 -1.18534 -0.10650 0.05623 0.20946 70 4PX -0.06702 0.03263 -0.00153 -0.00215 0.02479 71 4PY -0.04285 0.01792 0.00934 -0.00124 0.01431 72 4PZ -0.01074 0.05092 0.00457 -0.01590 -0.00009 73 6 H 1S -0.04531 -0.00838 -0.01807 -0.02960 -0.02806 74 2S -0.72331 -0.43096 -0.92987 -0.47576 -0.48202 75 3S 0.98104 0.50043 1.07978 0.05623 -0.20946 76 4PX -0.01995 -0.00806 0.00374 0.00000 -0.00000 77 4PY -0.04960 -0.01571 -0.03390 -0.00248 -0.02863 78 4PZ 0.00671 0.02150 0.04638 0.01590 -0.00009 79 7 H 1S 0.07260 0.01984 0.00178 -0.02960 -0.02806 80 2S 1.15889 1.02077 0.09172 -0.47576 -0.48202 81 3S -1.57182 -1.18534 -0.10650 0.05623 -0.20946 82 4PX -0.06702 -0.03263 0.00153 0.00215 0.02479 83 4PY -0.04285 -0.01792 -0.00934 0.00124 0.01431 84 4PZ -0.01074 -0.05092 -0.00457 0.01590 -0.00009 85 8 H 1S -0.02729 -0.01146 0.01629 -0.02960 -0.02806 86 2S -0.43558 -0.58982 0.83815 -0.47576 -0.48202 87 3S 0.59078 0.68490 -0.97328 0.05623 -0.20946 88 4PX -0.03764 -0.02226 0.02391 -0.00215 -0.02479 89 4PY -0.00546 0.00446 -0.01971 0.00124 0.01431 90 4PZ 0.00404 0.02942 -0.04181 0.01590 -0.00009 31 32 33 34 35 (EU)--V (EU)--V (EG)--V (EG)--V (AG)--V Eigenvalues -- 0.57110 0.57110 0.57504 0.57504 0.64450 1 1 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.01280 2 2S -0.00000 -0.00000 -0.00000 -0.00000 0.01949 3 2PX -0.14098 -0.04418 0.03503 -0.20214 0.00000 4 2PY -0.04418 0.14098 -0.20214 -0.03503 -0.00000 5 2PZ -0.00000 -0.00000 0.00000 -0.00000 -0.11658 6 3S 0.00000 0.00000 -0.00000 0.00000 0.09962 7 3PX -0.34129 -0.10695 0.10063 -0.58068 0.00000 8 3PY -0.10695 0.34129 -0.58068 -0.10063 -0.00000 9 3PZ -0.00000 -0.00000 0.00000 -0.00000 -0.48113 10 4S 0.00000 -0.00000 0.00000 -0.00000 -0.65598 11 4PX 1.55415 0.48703 -0.28847 1.66465 -0.00000 12 4PY 0.48703 -1.55415 1.66465 0.28847 0.00000 13 4PZ 0.00000 0.00000 -0.00000 -0.00000 0.28126 14 5S 0.00000 0.00000 0.00000 0.00000 0.98289 15 5PX 0.22394 0.07018 -0.06646 0.38351 -0.00000 16 5PY 0.07018 -0.22394 0.38351 0.06646 0.00000 17 5PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.20295 18 6D 0 -0.00000 0.00000 -0.00000 -0.00000 0.00399 19 6D+1 0.00958 0.00300 -0.00210 0.01212 0.00000 20 6D-1 0.00300 -0.00958 0.01212 0.00210 0.00000 21 6D+2 0.00044 -0.00141 0.00857 0.00148 0.00000 22 6D-2 0.00141 0.00044 -0.00148 0.00857 -0.00000 23 7D 0 -0.00000 -0.00000 0.00000 0.00000 0.09213 24 7D+1 0.48822 0.15300 0.00378 -0.02179 -0.00000 25 7D-1 0.15300 -0.48822 -0.02179 -0.00378 -0.00000 26 7D+2 0.05836 -0.18624 0.27540 0.04773 0.00000 27 7D-2 0.18624 0.05836 -0.04773 0.27540 -0.00000 28 2 C 1S 0.00000 0.00000 -0.00000 -0.00000 0.01280 29 2S 0.00000 0.00000 -0.00000 -0.00000 0.01949 30 2PX -0.14098 -0.04418 -0.03503 0.20214 -0.00000 31 2PY -0.04418 0.14098 0.20214 0.03503 0.00000 32 2PZ -0.00000 -0.00000 -0.00000 0.00000 0.11658 33 3S -0.00000 -0.00000 -0.00000 0.00000 0.09962 34 3PX -0.34129 -0.10695 -0.10063 0.58068 -0.00000 35 3PY -0.10695 0.34129 0.58068 0.10063 0.00000 36 3PZ -0.00000 -0.00000 -0.00000 0.00000 0.48113 37 4S -0.00000 0.00000 0.00000 -0.00000 -0.65598 38 4PX 1.55415 0.48703 0.28847 -1.66465 0.00000 39 4PY 0.48703 -1.55415 -1.66465 -0.28847 -0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 -0.28126 41 5S -0.00000 -0.00000 0.00000 0.00000 0.98289 42 5PX 0.22394 0.07018 0.06646 -0.38351 0.00000 43 5PY 0.07018 -0.22394 -0.38351 -0.06646 -0.00000 44 5PZ -0.00000 -0.00000 0.00000 0.00000 0.20295 45 6D 0 0.00000 -0.00000 -0.00000 -0.00000 0.00399 46 6D+1 -0.00958 -0.00300 -0.00210 0.01212 0.00000 47 6D-1 -0.00300 0.00958 0.01212 0.00210 0.00000 48 6D+2 -0.00044 0.00141 0.00857 0.00148 0.00000 49 6D-2 -0.00141 -0.00044 -0.00148 0.00857 -0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.09213 51 7D+1 -0.48822 -0.15300 0.00378 -0.02179 -0.00000 52 7D-1 -0.15300 0.48822 -0.02179 -0.00378 -0.00000 53 7D+2 -0.05836 0.18624 0.27540 0.04773 0.00000 54 7D-2 -0.18624 -0.05836 -0.04773 0.27540 -0.00000 55 3 H 1S 0.01929 -0.06156 -0.08012 -0.01388 0.07031 56 2S -0.09207 0.29379 -0.15884 -0.02753 0.85992 57 3S -0.52007 1.65957 1.60018 0.27730 -0.79897 58 4PX 0.01309 0.00410 -0.00363 0.02095 -0.00000 59 4PY 0.02660 -0.08489 -0.04652 -0.00806 0.00004 60 4PZ -0.01521 0.04854 0.06308 0.01093 -0.00875 61 4 H 1S 0.04367 0.04749 0.05209 -0.06245 0.07031 62 2S -0.20840 -0.22663 0.10326 -0.12380 0.85992 63 3S -1.17720 -1.28018 -1.04024 1.24714 -0.79897 64 4PX 0.05720 0.05207 0.03435 -0.02459 0.00003 65 4PY -0.02136 -0.04078 -0.00098 0.02992 -0.00002 66 4PZ -0.03443 -0.03744 -0.04101 0.04916 -0.00875 67 5 H 1S -0.06296 0.01407 0.02804 0.07633 0.07031 68 2S 0.30046 -0.06716 0.05558 0.15132 0.85992 69 3S 1.69727 -0.37939 -0.55994 -1.52445 -0.79897 70 4PX 0.07668 -0.01011 -0.02407 -0.03471 -0.00003 71 4PY 0.04082 -0.02130 0.00914 -0.02851 -0.00002 72 4PZ 0.04964 -0.01110 -0.02207 -0.06010 -0.00875 73 6 H 1S -0.01929 0.06156 -0.08012 -0.01388 0.07031 74 2S 0.09207 -0.29379 -0.15884 -0.02753 0.85992 75 3S 0.52007 -1.65957 1.60018 0.27730 -0.79897 76 4PX 0.01309 0.00410 0.00363 -0.02095 0.00000 77 4PY 0.02660 -0.08489 0.04652 0.00806 -0.00004 78 4PZ -0.01521 0.04854 -0.06308 -0.01093 0.00875 79 7 H 1S 0.06296 -0.01407 0.02804 0.07633 0.07031 80 2S -0.30046 0.06716 0.05558 0.15132 0.85992 81 3S -1.69727 0.37939 -0.55994 -1.52445 -0.79897 82 4PX 0.07668 -0.01011 0.02407 0.03471 0.00003 83 4PY 0.04082 -0.02130 -0.00914 0.02851 0.00002 84 4PZ 0.04964 -0.01110 0.02207 0.06010 0.00875 85 8 H 1S -0.04367 -0.04749 0.05209 -0.06245 0.07031 86 2S 0.20840 0.22663 0.10326 -0.12380 0.85992 87 3S 1.17720 1.28018 -1.04024 1.24714 -0.79897 88 4PX 0.05720 0.05207 -0.03435 0.02459 -0.00003 89 4PY -0.02136 -0.04078 0.00098 -0.02992 0.00002 90 4PZ -0.03443 -0.03744 0.04101 -0.04916 0.00875 36 37 38 39 40 (EU)--V (EU)--V (AU)--V (AG)--V (AU)--V Eigenvalues -- 0.66103 0.66103 0.71474 0.79406 0.89469 1 1 C 1S -0.00000 -0.00000 0.05131 0.07090 0.06809 2 2S -0.00000 -0.00000 0.09372 0.13662 0.14218 3 2PX -0.04035 -0.10084 -0.00000 -0.00000 0.00000 4 2PY 0.10084 -0.04035 -0.00000 -0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.08705 -0.06186 0.01741 6 3S 0.00000 0.00000 -0.35686 -1.18999 -1.72537 7 3PX -0.15450 -0.38615 -0.00000 -0.00000 0.00000 8 3PY 0.38615 -0.15450 0.00000 -0.00000 -0.00000 9 3PZ 0.00000 0.00000 -0.26879 -0.22285 0.09821 10 4S 0.00000 0.00000 -2.25401 4.52082 8.94505 11 4PX 0.21197 0.52979 0.00000 -0.00000 -0.00000 12 4PY -0.52979 0.21197 0.00000 -0.00000 -0.00000 13 4PZ -0.00000 -0.00000 2.76643 1.39963 -2.29967 14 5S -0.00000 -0.00000 19.29091 1.49039 -4.12363 15 5PX 0.07626 0.19060 0.00000 0.00000 -0.00000 16 5PY -0.19060 0.07626 0.00000 0.00000 -0.00000 17 5PZ 0.00000 0.00000 -4.73128 -0.15231 1.46937 18 6D 0 -0.00000 -0.00000 0.00325 0.00341 -0.00882 19 6D+1 -0.00282 -0.00704 0.00000 0.00000 -0.00000 20 6D-1 0.00704 -0.00282 0.00000 -0.00000 -0.00000 21 6D+2 -0.00337 0.00135 0.00000 -0.00000 -0.00000 22 6D-2 0.00135 0.00337 0.00000 0.00000 -0.00000 23 7D 0 0.00000 0.00000 -0.25008 -0.50255 -0.02502 24 7D+1 -0.12885 -0.32203 0.00000 -0.00000 0.00000 25 7D-1 0.32203 -0.12885 0.00000 -0.00000 -0.00000 26 7D+2 -0.36595 0.14642 0.00000 -0.00000 -0.00000 27 7D-2 0.14642 0.36595 0.00000 -0.00000 0.00000 28 2 C 1S 0.00000 0.00000 -0.05131 0.07090 -0.06809 29 2S 0.00000 0.00000 -0.09372 0.13662 -0.14218 30 2PX -0.04035 -0.10084 -0.00000 0.00000 0.00000 31 2PY 0.10084 -0.04035 -0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 -0.08705 0.06186 0.01741 33 3S -0.00000 -0.00000 0.35686 -1.18999 1.72537 34 3PX -0.15450 -0.38615 -0.00000 0.00000 0.00000 35 3PY 0.38615 -0.15450 0.00000 0.00000 -0.00000 36 3PZ 0.00000 0.00000 -0.26879 0.22285 0.09821 37 4S -0.00000 -0.00000 2.25401 4.52082 -8.94505 38 4PX 0.21197 0.52979 0.00000 0.00000 -0.00000 39 4PY -0.52979 0.21197 0.00000 0.00000 -0.00000 40 4PZ -0.00000 -0.00000 2.76643 -1.39963 -2.29967 41 5S 0.00000 0.00000 -19.29091 1.49039 4.12363 42 5PX 0.07626 0.19060 0.00000 -0.00000 -0.00000 43 5PY -0.19060 0.07626 0.00000 -0.00000 -0.00000 44 5PZ 0.00000 0.00000 -4.73128 0.15231 1.46937 45 6D 0 0.00000 0.00000 -0.00325 0.00341 0.00882 46 6D+1 0.00282 0.00704 -0.00000 0.00000 0.00000 47 6D-1 -0.00704 0.00282 -0.00000 -0.00000 0.00000 48 6D+2 0.00337 -0.00135 -0.00000 -0.00000 0.00000 49 6D-2 -0.00135 -0.00337 -0.00000 0.00000 0.00000 50 7D 0 -0.00000 -0.00000 0.25008 -0.50255 0.02502 51 7D+1 0.12885 0.32203 -0.00000 -0.00000 -0.00000 52 7D-1 -0.32203 0.12885 -0.00000 -0.00000 0.00000 53 7D+2 0.36595 -0.14642 -0.00000 -0.00000 0.00000 54 7D-2 -0.14642 -0.36595 -0.00000 -0.00000 -0.00000 55 3 H 1S -0.02840 0.01136 -0.06589 0.03229 -0.02751 56 2S -0.19706 0.07884 -0.91985 -0.47743 1.02916 57 3S 0.89417 -0.35776 2.26289 -1.72356 0.46274 58 4PX -0.01876 -0.04688 -0.00000 0.00000 0.00000 59 4PY -0.03934 0.01574 -0.03234 0.09819 -0.11198 60 4PZ -0.04549 0.01820 -0.01210 -0.02672 0.08078 61 4 H 1S 0.02404 0.01891 -0.06589 0.03229 -0.02751 62 2S 0.16681 0.13124 -0.91985 -0.47743 1.02916 63 3S -0.75692 -0.59550 2.26289 -1.72356 0.46274 64 4PX 0.04445 0.00285 -0.02801 0.08503 -0.09698 65 4PY 0.01039 -0.04747 0.01617 -0.04909 0.05599 66 4PZ 0.03851 0.03030 -0.01210 -0.02672 0.08078 67 5 H 1S 0.00436 -0.03027 -0.06589 0.03229 -0.02751 68 2S 0.03025 -0.21008 -0.91985 -0.47743 1.02916 69 3S -0.13726 0.95326 2.26289 -1.72356 0.46274 70 4PX -0.03022 0.03272 0.02801 -0.08503 0.09698 71 4PY 0.04026 0.02720 0.01617 -0.04909 0.05599 72 4PZ 0.00698 -0.04850 -0.01210 -0.02672 0.08078 73 6 H 1S 0.02840 -0.01136 0.06589 0.03229 0.02751 74 2S 0.19706 -0.07884 0.91985 -0.47743 -1.02916 75 3S -0.89417 0.35776 -2.26289 -1.72356 -0.46274 76 4PX -0.01876 -0.04688 -0.00000 -0.00000 0.00000 77 4PY -0.03934 0.01574 -0.03234 -0.09819 -0.11198 78 4PZ -0.04549 0.01820 -0.01210 0.02672 0.08078 79 7 H 1S -0.00436 0.03027 0.06589 0.03229 0.02751 80 2S -0.03025 0.21008 0.91985 -0.47743 -1.02916 81 3S 0.13726 -0.95326 -2.26289 -1.72356 -0.46274 82 4PX -0.03022 0.03272 0.02801 0.08503 0.09698 83 4PY 0.04026 0.02720 0.01617 0.04909 0.05599 84 4PZ 0.00698 -0.04850 -0.01210 0.02672 0.08078 85 8 H 1S -0.02404 -0.01891 0.06589 0.03229 0.02751 86 2S -0.16681 -0.13124 0.91985 -0.47743 -1.02916 87 3S 0.75692 0.59550 -2.26289 -1.72356 -0.46274 88 4PX 0.04445 0.00285 -0.02801 -0.08503 -0.09698 89 4PY 0.01039 -0.04747 0.01617 0.04909 0.05599 90 4PZ 0.03851 0.03030 -0.01210 0.02672 0.08078 41 42 43 44 45 (EG)--V (EG)--V (EG)--V (EG)--V (EU)--V Eigenvalues -- 0.90916 0.90916 1.04053 1.04053 1.18457 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.04923 -0.00680 -0.00823 0.00360 -0.05575 4 2PY 0.00680 0.04923 -0.00360 -0.00823 0.05992 5 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 6 3S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 7 3PX 0.25642 -0.03541 0.21806 -0.09546 -0.45345 8 3PY 0.03541 0.25642 0.09546 0.21806 0.48733 9 3PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 -0.00000 11 4PX 2.44984 -0.33830 0.00286 -0.00125 -0.93863 12 4PY 0.33830 2.44984 0.00125 0.00286 1.00876 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 0.00000 0.00000 0.00000 15 5PX -0.51301 0.07084 -0.21718 0.09508 0.24881 16 5PY -0.07084 -0.51301 -0.09508 -0.21718 -0.26740 17 5PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 18 6D 0 -0.00000 0.00000 -0.00000 -0.00000 0.00000 19 6D+1 -0.00079 0.00011 -0.01128 0.00494 -0.01144 20 6D-1 -0.00011 -0.00079 -0.00494 -0.01128 0.01229 21 6D+2 0.00018 0.00129 0.00280 0.00640 0.01390 22 6D-2 0.00129 -0.00018 0.00640 -0.00280 -0.01293 23 7D 0 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 24 7D+1 -0.05242 0.00724 1.32680 -0.58085 -0.57854 25 7D-1 -0.00724 -0.05242 0.58085 1.32680 0.62176 26 7D+2 0.13747 0.99552 0.21537 0.49196 1.09099 27 7D-2 0.99552 -0.13747 0.49196 -0.21537 -1.01515 28 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 29 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 30 2PX -0.04923 0.00680 0.00823 -0.00360 -0.05575 31 2PY -0.00680 -0.04923 0.00360 0.00823 0.05992 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 34 3PX -0.25642 0.03541 -0.21806 0.09546 -0.45345 35 3PY -0.03541 -0.25642 -0.09546 -0.21806 0.48733 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PX -2.44984 0.33830 -0.00286 0.00125 -0.93863 39 4PY -0.33830 -2.44984 -0.00125 -0.00286 1.00876 40 4PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 41 5S 0.00000 0.00000 0.00000 0.00000 -0.00000 42 5PX 0.51301 -0.07084 0.21718 -0.09508 0.24881 43 5PY 0.07084 0.51301 0.09508 0.21718 -0.26740 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 -0.00079 0.00011 -0.01128 0.00494 0.01144 47 6D-1 -0.00011 -0.00079 -0.00494 -0.01128 -0.01229 48 6D+2 0.00018 0.00129 0.00280 0.00640 -0.01390 49 6D-2 0.00129 -0.00018 0.00640 -0.00280 0.01293 50 7D 0 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 51 7D+1 -0.05242 0.00724 1.32680 -0.58085 0.57854 52 7D-1 -0.00724 -0.05242 0.58085 1.32680 -0.62176 53 7D+2 0.13747 0.99552 0.21537 0.49196 -1.09099 54 7D-2 0.99552 -0.13747 0.49196 -0.21537 1.01515 55 3 H 1S 0.00476 0.03447 -0.00267 -0.00609 0.06599 56 2S 0.24847 1.79935 0.51065 1.16644 -1.86865 57 3S -0.01297 -0.09395 -0.19039 -0.43491 0.54365 58 4PX -0.03161 0.00437 0.00340 -0.00149 0.03213 59 4PY -0.01550 -0.11227 -0.02454 -0.05606 0.09872 60 4PZ -0.00812 -0.05884 0.03810 0.08702 -0.04306 61 4 H 1S 0.02747 -0.02136 -0.00394 0.00536 -0.08617 62 2S 1.43405 -1.11486 0.75484 -1.02546 2.44011 63 3S -0.07487 0.05821 -0.28144 0.38234 -0.70991 64 4PX -0.08728 0.04764 -0.02992 0.04378 -0.11856 65 4PY 0.02777 -0.05660 0.02073 -0.02274 0.05247 66 4PZ -0.04689 0.03645 0.05631 -0.07650 0.05623 67 5 H 1S -0.03223 -0.01311 0.00661 0.00074 0.02018 68 2S -1.68252 -0.68449 -1.26549 -0.14098 -0.57147 69 3S 0.08785 0.03574 0.47184 0.05257 0.16626 70 4PX -0.09693 -0.02221 -0.05246 -0.00771 -0.00316 71 4PY -0.04207 -0.04695 -0.03076 -0.00019 -0.05491 72 4PZ 0.05502 0.02238 -0.09441 -0.01052 -0.01317 73 6 H 1S 0.00476 0.03447 -0.00267 -0.00609 -0.06599 74 2S 0.24847 1.79935 0.51065 1.16644 1.86865 75 3S -0.01297 -0.09395 -0.19039 -0.43491 -0.54365 76 4PX 0.03161 -0.00437 -0.00340 0.00149 0.03213 77 4PY 0.01550 0.11227 0.02454 0.05606 0.09872 78 4PZ 0.00812 0.05884 -0.03810 -0.08702 -0.04306 79 7 H 1S -0.03223 -0.01311 0.00661 0.00074 -0.02018 80 2S -1.68252 -0.68449 -1.26549 -0.14098 0.57147 81 3S 0.08785 0.03574 0.47184 0.05257 -0.16626 82 4PX 0.09693 0.02221 0.05246 0.00771 -0.00316 83 4PY 0.04207 0.04695 0.03076 0.00019 -0.05491 84 4PZ -0.05502 -0.02238 0.09441 0.01052 -0.01317 85 8 H 1S 0.02747 -0.02136 -0.00394 0.00536 0.08617 86 2S 1.43405 -1.11486 0.75484 -1.02546 -2.44011 87 3S -0.07487 0.05821 -0.28144 0.38234 0.70991 88 4PX 0.08728 -0.04764 0.02992 -0.04378 -0.11856 89 4PY -0.02777 0.05660 -0.02073 0.02274 0.05247 90 4PZ 0.04689 -0.03645 -0.05631 0.07650 0.05623 46 47 48 49 50 (EU)--V (AG)--V (AU)--V (AU)--V (AG)--V Eigenvalues -- 1.18457 1.24508 1.27011 1.46375 1.47064 1 1 C 1S -0.00000 -0.04532 -0.01374 0.00000 -0.00000 2 2S -0.00000 -0.10966 -0.01936 0.00000 -0.00000 3 2PX 0.05992 -0.00000 -0.00000 0.00000 -0.00000 4 2PY 0.05575 -0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.03399 -0.18968 0.00000 -0.00000 6 3S 0.00000 1.17184 -0.30327 -0.00000 0.00000 7 3PX 0.48733 -0.00000 -0.00000 0.00000 0.00000 8 3PY 0.45345 -0.00000 0.00000 -0.00000 0.00000 9 3PZ 0.00000 -0.67740 -1.08958 0.00000 -0.00000 10 4S -0.00000 0.29053 7.65821 -0.00000 -0.00000 11 4PX 1.00876 0.00000 -0.00000 -0.00000 -0.00000 12 4PY 0.93863 0.00000 0.00000 0.00000 -0.00000 13 4PZ -0.00000 1.34566 -4.79314 0.00000 0.00000 14 5S -0.00000 -0.17160 -4.26241 0.00000 -0.00000 15 5PX -0.26740 0.00000 0.00000 0.00000 0.00000 16 5PY -0.24881 0.00000 -0.00000 -0.00000 -0.00000 17 5PZ 0.00000 -0.36441 1.54953 -0.00000 -0.00000 18 6D 0 0.00000 0.01308 -0.01029 0.00000 -0.00000 19 6D+1 0.01229 -0.00000 -0.00000 -0.00000 0.00000 20 6D-1 0.01144 0.00000 0.00000 -0.00000 0.00000 21 6D+2 0.01293 0.00000 0.00000 0.00000 -0.00000 22 6D-2 0.01390 -0.00000 -0.00000 -0.00000 -0.00000 23 7D 0 -0.00000 -1.19890 1.97426 -0.00000 -0.00000 24 7D+1 0.62176 0.00000 -0.00000 -0.00000 0.00000 25 7D-1 0.57854 -0.00000 0.00000 0.00000 -0.00000 26 7D+2 1.01515 -0.00000 0.00000 0.00000 -0.00000 27 7D-2 1.09099 0.00000 -0.00000 -0.00000 0.00000 28 2 C 1S 0.00000 -0.04532 0.01374 -0.00000 -0.00000 29 2S 0.00000 -0.10966 0.01936 -0.00000 -0.00000 30 2PX 0.05992 0.00000 -0.00000 0.00000 0.00000 31 2PY 0.05575 0.00000 0.00000 0.00000 -0.00000 32 2PZ 0.00000 -0.03399 -0.18968 0.00000 0.00000 33 3S -0.00000 1.17184 0.30327 0.00000 0.00000 34 3PX 0.48733 0.00000 -0.00000 0.00000 -0.00000 35 3PY 0.45345 0.00000 0.00000 -0.00000 -0.00000 36 3PZ 0.00000 0.67740 -1.08958 0.00000 0.00000 37 4S 0.00000 0.29053 -7.65821 0.00000 -0.00000 38 4PX 1.00876 -0.00000 -0.00000 -0.00000 0.00000 39 4PY 0.93863 -0.00000 0.00000 0.00000 0.00000 40 4PZ -0.00000 -1.34566 -4.79314 0.00000 -0.00000 41 5S 0.00000 -0.17160 4.26241 -0.00000 -0.00000 42 5PX -0.26740 -0.00000 0.00000 0.00000 -0.00000 43 5PY -0.24881 -0.00000 -0.00000 -0.00000 0.00000 44 5PZ 0.00000 0.36441 1.54953 -0.00000 0.00000 45 6D 0 -0.00000 0.01308 0.01029 -0.00000 -0.00000 46 6D+1 -0.01229 -0.00000 0.00000 0.00000 0.00000 47 6D-1 -0.01144 0.00000 -0.00000 0.00000 0.00000 48 6D+2 -0.01293 0.00000 -0.00000 -0.00000 -0.00000 49 6D-2 -0.01390 -0.00000 0.00000 0.00000 -0.00000 50 7D 0 0.00000 -1.19890 -1.97426 0.00000 -0.00000 51 7D+1 -0.62176 0.00000 0.00000 0.00000 0.00000 52 7D-1 -0.57854 -0.00000 -0.00000 -0.00000 -0.00000 53 7D+2 -1.01515 -0.00000 -0.00000 -0.00000 -0.00000 54 7D-2 -1.09099 0.00000 0.00000 0.00000 0.00000 55 3 H 1S 0.06140 0.03869 0.05318 0.00000 0.00000 56 2S -1.73874 -0.55094 -0.29259 -0.00000 -0.00000 57 3S 0.50586 0.10583 0.01071 0.00000 0.00000 58 4PX -0.03453 -0.00000 0.00000 0.42561 0.42588 59 4PY 0.09186 -0.05344 0.03771 0.00000 0.00000 60 4PZ -0.04006 -0.01340 -0.01071 0.00000 0.00000 61 4 H 1S 0.02645 0.03869 0.05318 0.00000 0.00000 62 2S -0.74893 -0.55094 -0.29259 -0.00000 -0.00000 63 3S 0.21789 0.10583 0.01071 0.00000 0.00000 64 4PX 0.01172 -0.04628 0.03266 -0.21281 -0.21294 65 4PY -0.05884 0.02672 -0.01886 -0.36859 -0.36882 66 4PZ -0.01726 -0.01340 -0.01071 0.00000 0.00000 67 5 H 1S -0.08785 0.03869 0.05318 0.00000 0.00000 68 2S 2.48766 -0.55094 -0.29259 -0.00000 -0.00000 69 3S -0.72374 0.10583 0.01071 0.00000 0.00000 70 4PX 0.11909 0.04628 -0.03266 -0.21281 -0.21294 71 4PY 0.05656 0.02672 -0.01886 0.36859 0.36882 72 4PZ 0.05732 -0.01340 -0.01071 0.00000 0.00000 73 6 H 1S -0.06140 0.03869 -0.05318 -0.00000 0.00000 74 2S 1.73874 -0.55094 0.29259 0.00000 -0.00000 75 3S -0.50586 0.10583 -0.01071 -0.00000 0.00000 76 4PX -0.03453 0.00000 0.00000 0.42561 -0.42588 77 4PY 0.09186 0.05344 0.03771 0.00000 -0.00000 78 4PZ -0.04006 0.01340 -0.01071 0.00000 -0.00000 79 7 H 1S 0.08785 0.03869 -0.05318 -0.00000 0.00000 80 2S -2.48766 -0.55094 0.29259 0.00000 -0.00000 81 3S 0.72374 0.10583 -0.01071 -0.00000 0.00000 82 4PX 0.11909 -0.04628 -0.03266 -0.21281 0.21294 83 4PY 0.05656 -0.02672 -0.01886 0.36859 -0.36882 84 4PZ 0.05732 0.01340 -0.01071 0.00000 -0.00000 85 8 H 1S -0.02645 0.03869 -0.05318 -0.00000 0.00000 86 2S 0.74893 -0.55094 0.29259 0.00000 -0.00000 87 3S -0.21789 0.10583 -0.01071 -0.00000 0.00000 88 4PX 0.01172 0.04628 0.03266 -0.21281 0.21294 89 4PY -0.05884 -0.02672 -0.01886 -0.36859 0.36882 90 4PZ -0.01726 0.01340 -0.01071 0.00000 -0.00000 51 52 53 54 55 (EG)--V (EG)--V (EU)--V (EU)--V (AU)--V Eigenvalues -- 1.70760 1.70760 1.72283 1.72283 1.83305 1 1 C 1S 0.00000 -0.00000 0.00000 0.00000 0.01300 2 2S -0.00000 0.00000 -0.00000 -0.00000 0.03022 3 2PX -0.02654 0.17177 -0.00703 -0.01325 0.00000 4 2PY 0.17177 0.02654 0.01325 -0.00703 -0.00000 5 2PZ 0.00000 -0.00000 0.00000 0.00000 0.16320 6 3S -0.00000 0.00000 -0.00000 -0.00000 -0.21826 7 3PX 0.02433 -0.15744 -0.05525 -0.10410 -0.00000 8 3PY -0.15744 -0.02433 0.10410 -0.05525 0.00000 9 3PZ -0.00000 0.00000 -0.00000 -0.00000 -0.43974 10 4S 0.00000 -0.00000 0.00000 0.00000 0.81270 11 4PX -0.21899 1.41731 0.19771 0.37255 -0.00000 12 4PY 1.41731 0.21899 -0.37255 0.19771 0.00000 13 4PZ 0.00000 -0.00000 -0.00000 -0.00000 0.06069 14 5S 0.00000 -0.00000 0.00000 0.00000 4.17463 15 5PX 0.05224 -0.33813 0.03807 0.07173 0.00000 16 5PY -0.33813 -0.05224 -0.07173 0.03807 0.00000 17 5PZ -0.00000 0.00000 -0.00000 -0.00000 -1.09016 18 6D 0 0.00000 -0.00000 -0.00000 -0.00000 -0.01211 19 6D+1 -0.00023 0.00150 -0.01760 -0.03317 0.00000 20 6D-1 0.00150 0.00023 0.03317 -0.01760 -0.00000 21 6D+2 0.04712 0.00728 0.01204 -0.00639 -0.00000 22 6D-2 -0.00728 0.04712 -0.00639 -0.01204 0.00000 23 7D 0 -0.00000 0.00000 0.00000 0.00000 0.81990 24 7D+1 0.10090 -0.65300 -0.09472 -0.17849 -0.00000 25 7D-1 -0.65300 -0.10090 0.17849 -0.09472 -0.00000 26 7D+2 -0.11750 -0.01815 0.02928 -0.01554 0.00000 27 7D-2 0.01815 -0.11750 -0.01554 -0.02928 -0.00000 28 2 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.01300 29 2S -0.00000 0.00000 0.00000 0.00000 -0.03022 30 2PX 0.02654 -0.17177 -0.00703 -0.01325 0.00000 31 2PY -0.17177 -0.02654 0.01325 -0.00703 -0.00000 32 2PZ -0.00000 0.00000 0.00000 0.00000 0.16320 33 3S -0.00000 0.00000 0.00000 0.00000 0.21826 34 3PX -0.02433 0.15744 -0.05525 -0.10410 -0.00000 35 3PY 0.15744 0.02433 0.10410 -0.05525 0.00000 36 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.43974 37 4S 0.00000 -0.00000 -0.00000 -0.00000 -0.81270 38 4PX 0.21899 -1.41731 0.19771 0.37255 -0.00000 39 4PY -1.41731 -0.21899 -0.37255 0.19771 0.00000 40 4PZ -0.00000 0.00000 -0.00000 -0.00000 0.06069 41 5S 0.00000 -0.00000 -0.00000 -0.00000 -4.17463 42 5PX -0.05224 0.33813 0.03807 0.07173 0.00000 43 5PY 0.33813 0.05224 -0.07173 0.03807 0.00000 44 5PZ 0.00000 -0.00000 -0.00000 -0.00000 -1.09016 45 6D 0 0.00000 -0.00000 0.00000 0.00000 0.01211 46 6D+1 -0.00023 0.00150 0.01760 0.03317 -0.00000 47 6D-1 0.00150 0.00023 -0.03317 0.01760 0.00000 48 6D+2 0.04712 0.00728 -0.01204 0.00639 0.00000 49 6D-2 -0.00728 0.04712 0.00639 0.01204 -0.00000 50 7D 0 -0.00000 0.00000 -0.00000 -0.00000 -0.81990 51 7D+1 0.10090 -0.65300 0.09472 0.17849 0.00000 52 7D-1 -0.65300 -0.10090 -0.17849 0.09472 0.00000 53 7D+2 -0.11750 -0.01815 -0.02928 0.01554 -0.00000 54 7D-2 0.01815 -0.11750 0.01554 0.02928 0.00000 55 3 H 1S -0.02066 -0.00319 0.08249 -0.04378 0.06691 56 2S 0.14555 0.02249 -0.11492 0.06099 -0.30616 57 3S 0.14249 0.02202 0.38753 -0.20566 0.41124 58 4PX -0.07960 0.51515 -0.13152 -0.24782 0.00000 59 4PY 0.28336 0.04378 0.23805 -0.12633 -0.05558 60 4PZ 0.32274 0.04987 0.47042 -0.24965 -0.53089 61 4 H 1S 0.01309 -0.01630 -0.07916 -0.04955 0.06691 62 2S -0.09225 0.11481 0.11027 0.06903 -0.30616 63 3S -0.09031 0.11239 -0.37187 -0.23278 0.41124 64 4PX 0.04763 0.35682 -0.12340 -0.24274 -0.04814 65 4PY 0.44170 0.17101 0.24313 -0.13445 0.02779 66 4PZ -0.20456 0.25457 -0.45141 -0.28257 -0.53089 67 5 H 1S 0.00757 0.01949 -0.00333 0.09333 0.06691 68 2S -0.05330 -0.13730 0.00464 -0.13001 -0.30616 69 3S -0.05218 -0.13441 -0.01566 0.43844 0.41124 70 4PX -0.15310 0.32580 -0.13186 -0.23825 0.04814 71 4PY 0.47271 -0.02972 0.24762 -0.12599 0.02779 72 4PZ -0.11819 -0.30444 -0.01901 0.53222 -0.53089 73 6 H 1S -0.02066 -0.00319 -0.08249 0.04378 -0.06691 74 2S 0.14555 0.02249 0.11492 -0.06099 0.30616 75 3S 0.14249 0.02202 -0.38753 0.20566 -0.41124 76 4PX 0.07960 -0.51515 -0.13152 -0.24782 0.00000 77 4PY -0.28336 -0.04378 0.23805 -0.12633 -0.05558 78 4PZ -0.32274 -0.04987 0.47042 -0.24965 -0.53089 79 7 H 1S 0.00757 0.01949 0.00333 -0.09333 -0.06691 80 2S -0.05330 -0.13730 -0.00464 0.13001 0.30616 81 3S -0.05218 -0.13441 0.01566 -0.43844 -0.41124 82 4PX 0.15310 -0.32580 -0.13186 -0.23825 0.04814 83 4PY -0.47271 0.02972 0.24762 -0.12599 0.02779 84 4PZ 0.11819 0.30444 -0.01901 0.53222 -0.53089 85 8 H 1S 0.01309 -0.01630 0.07916 0.04955 -0.06691 86 2S -0.09225 0.11481 -0.11027 -0.06903 0.30616 87 3S -0.09031 0.11239 0.37187 0.23278 -0.41124 88 4PX -0.04763 -0.35682 -0.12340 -0.24274 -0.04814 89 4PY -0.44170 -0.17101 0.24313 -0.13445 0.02779 90 4PZ 0.20456 -0.25457 -0.45141 -0.28257 -0.53089 56 57 58 59 60 (AG)--V (EG)--V (EG)--V (EU)--V (EU)--V Eigenvalues -- 1.95536 2.11348 2.11348 2.21503 2.21503 1 1 C 1S 0.00249 -0.00000 0.00000 0.00000 -0.00000 2 2S 0.01498 -0.00000 0.00000 0.00000 -0.00000 3 2PX 0.00000 -0.19692 0.23948 -0.28859 0.26941 4 2PY -0.00000 -0.23948 -0.19692 0.26941 0.28859 5 2PZ 0.00225 -0.00000 0.00000 -0.00000 0.00000 6 3S -0.20415 0.00000 -0.00000 -0.00000 0.00000 7 3PX -0.00000 -0.14242 0.17319 -0.20230 0.18885 8 3PY 0.00000 -0.17319 -0.14242 0.18885 0.20230 9 3PZ 0.15962 0.00000 -0.00000 0.00000 -0.00000 10 4S 0.08069 0.00000 0.00000 0.00000 0.00000 11 4PX -0.00000 -0.29089 0.35375 -0.62706 0.58538 12 4PY -0.00000 -0.35375 -0.29089 0.58538 0.62706 13 4PZ 0.38850 -0.00000 0.00000 -0.00000 0.00000 14 5S -0.07803 -0.00000 0.00000 -0.00000 0.00000 15 5PX 0.00000 -0.26365 0.32062 -0.11323 0.10570 16 5PY -0.00000 -0.32062 -0.26365 0.10570 0.11323 17 5PZ -0.19373 0.00000 -0.00000 0.00000 -0.00000 18 6D 0 -0.12113 0.00000 0.00000 0.00000 -0.00000 19 6D+1 -0.00000 0.03967 -0.04824 0.04448 -0.04152 20 6D-1 -0.00000 0.04824 0.03967 -0.04152 -0.04448 21 6D+2 0.00000 0.09339 0.07680 -0.05737 -0.06146 22 6D-2 -0.00000 0.07680 -0.09339 0.06146 -0.05737 23 7D 0 0.60997 0.00000 -0.00000 0.00000 0.00000 24 7D+1 0.00000 0.01814 -0.02206 -0.41716 0.38943 25 7D-1 0.00000 0.02206 0.01814 0.38943 0.41716 26 7D+2 -0.00000 -0.39618 -0.32578 0.14074 0.15077 27 7D-2 0.00000 -0.32578 0.39618 -0.15077 0.14074 28 2 C 1S 0.00249 -0.00000 0.00000 -0.00000 0.00000 29 2S 0.01498 -0.00000 0.00000 -0.00000 0.00000 30 2PX -0.00000 0.19692 -0.23948 -0.28859 0.26941 31 2PY 0.00000 0.23948 0.19692 0.26941 0.28859 32 2PZ -0.00225 0.00000 -0.00000 -0.00000 0.00000 33 3S -0.20415 0.00000 -0.00000 0.00000 -0.00000 34 3PX 0.00000 0.14242 -0.17319 -0.20230 0.18885 35 3PY -0.00000 0.17319 0.14242 0.18885 0.20230 36 3PZ -0.15962 -0.00000 0.00000 0.00000 -0.00000 37 4S 0.08069 0.00000 0.00000 -0.00000 -0.00000 38 4PX 0.00000 0.29089 -0.35375 -0.62706 0.58538 39 4PY 0.00000 0.35375 0.29089 0.58538 0.62706 40 4PZ -0.38850 0.00000 -0.00000 -0.00000 0.00000 41 5S -0.07803 -0.00000 0.00000 0.00000 -0.00000 42 5PX -0.00000 0.26365 -0.32062 -0.11323 0.10570 43 5PY 0.00000 0.32062 0.26365 0.10570 0.11323 44 5PZ 0.19373 -0.00000 0.00000 0.00000 -0.00000 45 6D 0 -0.12113 0.00000 0.00000 -0.00000 0.00000 46 6D+1 -0.00000 0.03967 -0.04824 -0.04448 0.04152 47 6D-1 -0.00000 0.04824 0.03967 0.04152 0.04448 48 6D+2 0.00000 0.09339 0.07680 0.05737 0.06146 49 6D-2 -0.00000 0.07680 -0.09339 -0.06146 0.05737 50 7D 0 0.60997 0.00000 -0.00000 -0.00000 -0.00000 51 7D+1 0.00000 0.01814 -0.02206 0.41716 -0.38943 52 7D-1 0.00000 0.02206 0.01814 -0.38943 -0.41716 53 7D+2 -0.00000 -0.39618 -0.32578 -0.14074 -0.15077 54 7D-2 0.00000 -0.32578 0.39618 0.15077 -0.14074 55 3 H 1S 0.12003 -0.38705 -0.31827 -0.27863 -0.29847 56 2S -0.10808 0.11493 0.09451 -0.19023 -0.20377 57 3S 0.05792 -0.69127 -0.56844 -0.63616 -0.68146 58 4PX -0.00000 0.10270 -0.12490 0.25445 -0.23754 59 4PY 0.14774 0.29841 0.24538 0.38901 0.41671 60 4PZ 0.52356 -0.31742 -0.26101 -0.01754 -0.01879 61 4 H 1S 0.12003 -0.08211 0.49433 0.39780 -0.09207 62 2S -0.10808 0.02438 -0.14679 0.27159 -0.06286 63 3S 0.05792 -0.14665 0.88287 0.90825 -0.21020 64 4PX 0.12794 0.13458 -0.31681 -0.52022 -0.05825 65 4PY -0.07387 0.10649 0.21351 0.20972 -0.35797 66 4PZ 0.52356 -0.06734 0.40540 0.02505 -0.00580 67 5 H 1S 0.12003 0.46916 -0.17606 -0.11917 0.39053 68 2S -0.10808 -0.13931 0.05228 -0.08136 0.26663 69 3S 0.05792 0.83791 -0.31444 -0.27208 0.89166 70 4PX -0.12794 0.28484 -0.19325 0.02239 0.52299 71 4PY -0.07387 0.23006 0.06324 -0.37152 0.18464 72 4PZ 0.52356 0.38475 -0.14438 -0.00750 0.02459 73 6 H 1S 0.12003 -0.38705 -0.31827 0.27863 0.29847 74 2S -0.10808 0.11493 0.09451 0.19023 0.20377 75 3S 0.05792 -0.69127 -0.56844 0.63616 0.68146 76 4PX 0.00000 -0.10270 0.12490 0.25445 -0.23754 77 4PY -0.14774 -0.29841 -0.24538 0.38901 0.41671 78 4PZ -0.52356 0.31742 0.26101 -0.01754 -0.01879 79 7 H 1S 0.12003 0.46916 -0.17606 0.11917 -0.39053 80 2S -0.10808 -0.13931 0.05228 0.08136 -0.26663 81 3S 0.05792 0.83791 -0.31444 0.27208 -0.89166 82 4PX 0.12794 -0.28484 0.19325 0.02239 0.52299 83 4PY 0.07387 -0.23006 -0.06324 -0.37152 0.18464 84 4PZ -0.52356 -0.38475 0.14438 -0.00750 0.02459 85 8 H 1S 0.12003 -0.08211 0.49433 -0.39780 0.09207 86 2S -0.10808 0.02438 -0.14679 -0.27159 0.06286 87 3S 0.05792 -0.14665 0.88287 -0.90825 0.21020 88 4PX -0.12794 -0.13458 0.31681 -0.52022 -0.05825 89 4PY 0.07387 -0.10649 -0.21351 0.20972 -0.35797 90 4PZ -0.52356 0.06734 -0.40540 0.02505 -0.00580 61 62 63 64 65 (AG)--V (AU)--V (EU)--V (EU)--V (EG)--V Eigenvalues -- 2.31106 2.35639 2.36669 2.36669 2.44656 1 1 C 1S -0.04064 -0.04732 0.00000 -0.00000 -0.00000 2 2S -0.08509 -0.09351 0.00000 -0.00000 -0.00000 3 2PX 0.00000 -0.00000 -0.02746 0.02520 -0.00204 4 2PY 0.00000 0.00000 0.02520 0.02746 -0.00263 5 2PZ 0.31075 0.20218 -0.00000 -0.00000 -0.00000 6 3S 0.54721 0.56274 -0.00000 0.00000 0.00000 7 3PX -0.00000 -0.00000 -0.67903 0.62328 0.17252 8 3PY -0.00000 0.00000 0.62328 0.67903 0.22310 9 3PZ -0.22723 0.21239 -0.00000 0.00000 0.00000 10 4S 1.06459 -1.28146 0.00000 -0.00000 0.00000 11 4PX 0.00000 -0.00000 -0.73393 0.67368 -0.36286 12 4PY -0.00000 0.00000 0.67368 0.73393 -0.46924 13 4PZ 0.71670 1.63906 -0.00000 0.00000 0.00000 14 5S 0.83908 8.38646 -0.00000 0.00000 0.00000 15 5PX -0.00000 0.00000 0.11459 -0.10519 0.09420 16 5PY 0.00000 -0.00000 -0.10519 -0.11459 0.12181 17 5PZ -0.10926 -2.02085 0.00000 -0.00000 0.00000 18 6D 0 0.07674 0.05634 -0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.08148 -0.07479 -0.03865 20 6D-1 -0.00000 -0.00000 -0.07479 -0.08148 -0.04998 21 6D+2 -0.00000 -0.00000 -0.01377 -0.01500 -0.06266 22 6D-2 0.00000 0.00000 0.01500 -0.01377 -0.04846 23 7D 0 -0.34818 -0.51256 0.00000 -0.00000 -0.00000 24 7D+1 -0.00000 -0.00000 -0.27187 0.24955 1.05398 25 7D-1 -0.00000 0.00000 0.24955 0.27187 1.36297 26 7D+2 0.00000 0.00000 1.21740 1.32629 -0.23313 27 7D-2 0.00000 -0.00000 -1.32629 1.21740 -0.18028 28 2 C 1S -0.04064 0.04732 -0.00000 0.00000 -0.00000 29 2S -0.08509 0.09351 -0.00000 0.00000 -0.00000 30 2PX -0.00000 -0.00000 -0.02746 0.02520 0.00204 31 2PY -0.00000 0.00000 0.02520 0.02746 0.00263 32 2PZ -0.31075 0.20218 -0.00000 -0.00000 0.00000 33 3S 0.54721 -0.56274 0.00000 -0.00000 0.00000 34 3PX 0.00000 -0.00000 -0.67903 0.62328 -0.17252 35 3PY 0.00000 0.00000 0.62328 0.67903 -0.22310 36 3PZ 0.22723 0.21239 -0.00000 0.00000 -0.00000 37 4S 1.06459 1.28146 -0.00000 0.00000 0.00000 38 4PX -0.00000 -0.00000 -0.73393 0.67368 0.36286 39 4PY 0.00000 0.00000 0.67368 0.73393 0.46924 40 4PZ -0.71670 1.63906 -0.00000 0.00000 -0.00000 41 5S 0.83908 -8.38646 0.00000 -0.00000 0.00000 42 5PX 0.00000 0.00000 0.11459 -0.10519 -0.09420 43 5PY -0.00000 -0.00000 -0.10519 -0.11459 -0.12181 44 5PZ 0.10926 -2.02085 0.00000 -0.00000 -0.00000 45 6D 0 0.07674 -0.05634 0.00000 -0.00000 0.00000 46 6D+1 0.00000 -0.00000 -0.08148 0.07479 -0.03865 47 6D-1 -0.00000 0.00000 0.07479 0.08148 -0.04998 48 6D+2 -0.00000 0.00000 0.01377 0.01500 -0.06266 49 6D-2 0.00000 -0.00000 -0.01500 0.01377 -0.04846 50 7D 0 -0.34818 0.51256 -0.00000 0.00000 -0.00000 51 7D+1 -0.00000 0.00000 0.27187 -0.24955 1.05398 52 7D-1 -0.00000 -0.00000 -0.24955 -0.27187 1.36297 53 7D+2 0.00000 -0.00000 -1.21740 -1.32629 -0.23313 54 7D-2 0.00000 0.00000 1.32629 -1.21740 -0.18028 55 3 H 1S -0.46055 0.46485 0.07092 0.07726 0.15196 56 2S 0.34721 -0.44046 -1.56072 -1.70031 0.27942 57 3S -0.88839 1.13328 0.16922 0.18435 0.00565 58 4PX -0.00000 0.00000 -0.46385 0.42577 0.37148 59 4PY 0.34910 -0.38331 0.40917 0.44576 -0.43946 60 4PZ -0.01375 0.15295 -0.41718 -0.45450 -0.42327 61 4 H 1S -0.46055 0.46485 -0.10237 0.02279 0.02579 62 2S 0.34721 -0.44046 2.25287 -0.50147 0.04742 63 3S -0.88839 1.13328 -0.24426 0.05437 0.00096 64 4PX 0.30233 -0.33196 -0.44310 0.42115 0.23629 65 4PY -0.17455 0.19165 0.41379 0.46652 0.55842 66 4PZ -0.01375 0.15295 0.60220 -0.13404 -0.07183 67 5 H 1S -0.46055 0.46485 0.03145 -0.10005 -0.17774 68 2S 0.34721 -0.44046 -0.69215 2.20178 -0.32684 69 3S -0.88839 1.13328 0.07505 -0.23872 -0.00660 70 4PX -0.30233 0.33196 -0.45747 0.40549 -0.56031 71 4PY -0.17455 0.19165 0.42945 0.45214 -0.05759 72 4PZ -0.01375 0.15295 -0.18501 0.58854 0.49510 73 6 H 1S -0.46055 -0.46485 -0.07092 -0.07726 0.15196 74 2S 0.34721 0.44046 1.56072 1.70031 0.27942 75 3S -0.88839 -1.13328 -0.16922 -0.18435 0.00565 76 4PX 0.00000 0.00000 -0.46385 0.42577 -0.37148 77 4PY -0.34910 -0.38331 0.40917 0.44576 0.43946 78 4PZ 0.01375 0.15295 -0.41718 -0.45450 0.42327 79 7 H 1S -0.46055 -0.46485 -0.03145 0.10005 -0.17774 80 2S 0.34721 0.44046 0.69215 -2.20178 -0.32684 81 3S -0.88839 -1.13328 -0.07505 0.23872 -0.00660 82 4PX 0.30233 0.33196 -0.45747 0.40549 0.56031 83 4PY 0.17455 0.19165 0.42945 0.45214 0.05759 84 4PZ 0.01375 0.15295 -0.18501 0.58854 -0.49510 85 8 H 1S -0.46055 -0.46485 0.10237 -0.02279 0.02579 86 2S 0.34721 0.44046 -2.25287 0.50147 0.04742 87 3S -0.88839 -1.13328 0.24426 -0.05437 0.00096 88 4PX -0.30233 -0.33196 -0.44310 0.42115 -0.23629 89 4PY 0.17455 0.19165 0.41379 0.46652 -0.55842 90 4PZ 0.01375 0.15295 0.60220 -0.13404 0.07183 66 67 68 69 70 (EG)--V (EU)--V (EU)--V (EG)--V (EG)--V Eigenvalues -- 2.44656 2.64239 2.64239 2.69573 2.69573 1 1 C 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 2 2S -0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.00263 0.12767 -0.16039 0.17116 0.01342 4 2PY 0.00204 -0.16039 -0.12767 -0.01342 0.17116 5 2PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 6 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 7 3PX 0.22310 -0.64059 0.80475 0.82233 0.06448 8 3PY -0.17252 0.80475 0.64059 -0.06448 0.82233 9 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 10 4S 0.00000 -0.00000 0.00000 -0.00000 0.00000 11 4PX -0.46924 -0.18999 0.23868 1.31708 0.10327 12 4PY 0.36286 0.23868 0.18999 -0.10327 1.31708 13 4PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 14 5S 0.00000 0.00000 -0.00000 0.00000 0.00000 15 5PX 0.12181 0.17663 -0.22189 -0.71760 -0.05627 16 5PY -0.09420 -0.22189 -0.17663 0.05627 -0.71760 17 5PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 -0.00000 -0.00000 -0.00000 19 6D+1 -0.04998 0.02991 -0.03758 0.00873 0.00068 20 6D-1 0.03865 -0.03758 -0.02991 -0.00068 0.00873 21 6D+2 0.04846 0.00823 0.00655 -0.00817 0.10416 22 6D-2 -0.06266 -0.00655 0.00823 0.10416 0.00817 23 7D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 24 7D+1 1.36297 -0.24940 0.31331 0.24138 0.01893 25 7D-1 -1.05398 0.31331 0.24940 -0.01893 0.24138 26 7D+2 0.18028 -0.17784 -0.14157 -0.03681 0.46942 27 7D-2 -0.23313 0.14157 -0.17784 0.46942 0.03681 28 2 C 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 29 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 30 2PX 0.00263 0.12767 -0.16039 -0.17116 -0.01342 31 2PY -0.00204 -0.16039 -0.12767 0.01342 -0.17116 32 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.00000 -0.00000 -0.00000 34 3PX -0.22310 -0.64059 0.80475 -0.82233 -0.06448 35 3PY 0.17252 0.80475 0.64059 0.06448 -0.82233 36 3PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 37 4S 0.00000 0.00000 -0.00000 -0.00000 0.00000 38 4PX 0.46924 -0.18999 0.23868 -1.31708 -0.10327 39 4PY -0.36286 0.23868 0.18999 0.10327 -1.31708 40 4PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 41 5S 0.00000 -0.00000 0.00000 0.00000 0.00000 42 5PX -0.12181 0.17663 -0.22189 0.71760 0.05627 43 5PY 0.09420 -0.22189 -0.17663 -0.05627 0.71760 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 -0.04998 -0.02991 0.03758 0.00873 0.00068 47 6D-1 0.03865 0.03758 0.02991 -0.00068 0.00873 48 6D+2 0.04846 -0.00823 -0.00655 -0.00817 0.10416 49 6D-2 -0.06266 0.00655 -0.00823 0.10416 0.00817 50 7D 0 -0.00000 0.00000 -0.00000 0.00000 0.00000 51 7D+1 1.36297 0.24940 -0.31331 0.24138 0.01893 52 7D-1 -1.05398 -0.31331 -0.24940 -0.01893 0.24138 53 7D+2 0.18028 0.17784 0.14157 -0.03681 0.46942 54 7D-2 -0.23313 -0.14157 0.17784 0.46942 0.03681 55 3 H 1S -0.11751 0.57993 0.46163 0.06086 -0.77620 56 2S -0.21608 -1.42988 -1.13819 -0.19970 2.54690 57 3S -0.00437 0.70912 0.56447 0.06552 -0.83564 58 4PX 0.48038 0.29083 -0.36536 0.06691 0.00525 59 4PY 0.33983 0.42219 0.33606 0.05537 -0.70622 60 4PZ 0.32732 -0.07760 -0.06177 -0.02594 0.33082 61 4 H 1S 0.19035 -0.68975 0.27142 -0.70264 0.33539 62 2S 0.35002 1.70064 -0.66921 2.30553 -1.10050 63 3S 0.00707 -0.84341 0.33189 -0.75644 0.36107 64 4PX -0.51750 -0.52036 -0.04616 -0.53919 0.29456 65 4PY 0.20465 0.10298 -0.47513 0.34468 -0.10013 66 4PZ -0.53022 0.09230 -0.03632 0.29947 -0.14295 67 5 H 1S -0.07284 0.10982 -0.73305 0.64178 0.44081 68 2S -0.13395 -0.27076 1.80741 -2.10583 -1.44640 69 3S -0.00271 0.13428 -0.89635 0.69092 0.47456 70 4PX 0.09851 0.16168 0.49675 -0.48669 -0.37499 71 4PY -0.59195 -0.43993 0.20691 -0.32487 -0.15263 72 4PZ 0.20290 -0.01469 0.09809 -0.27353 -0.18787 73 6 H 1S -0.11751 -0.57993 -0.46163 0.06086 -0.77620 74 2S -0.21608 1.42988 1.13819 -0.19970 2.54690 75 3S -0.00437 -0.70912 -0.56447 0.06552 -0.83564 76 4PX -0.48038 0.29083 -0.36536 -0.06691 -0.00525 77 4PY -0.33983 0.42219 0.33606 -0.05537 0.70622 78 4PZ -0.32732 -0.07760 -0.06177 0.02594 -0.33082 79 7 H 1S -0.07284 -0.10982 0.73305 0.64178 0.44081 80 2S -0.13395 0.27076 -1.80741 -2.10583 -1.44640 81 3S -0.00271 -0.13428 0.89635 0.69092 0.47456 82 4PX -0.09851 0.16168 0.49675 0.48669 0.37499 83 4PY 0.59195 -0.43993 0.20691 0.32487 0.15263 84 4PZ -0.20290 -0.01469 0.09809 0.27353 0.18787 85 8 H 1S 0.19035 0.68975 -0.27142 -0.70264 0.33539 86 2S 0.35002 -1.70064 0.66921 2.30553 -1.10050 87 3S 0.00707 0.84341 -0.33189 -0.75644 0.36107 88 4PX 0.51750 -0.52036 -0.04616 0.53919 -0.29456 89 4PY -0.20465 0.10298 -0.47513 -0.34468 0.10013 90 4PZ 0.53022 0.09230 -0.03632 -0.29947 0.14295 71 72 73 74 75 (AG)--V (AU)--V (AG)--V (EU)--V (EU)--V Eigenvalues -- 2.77560 2.77808 3.14777 3.19549 3.19549 1 1 C 1S -0.01208 0.04720 -0.06685 -0.00000 0.00000 2 2S -0.06173 0.12411 -0.15006 -0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.40722 -0.54536 4 2PY 0.00000 -0.00000 0.00000 -0.54536 -0.40722 5 2PZ 0.51077 0.10721 -0.74173 -0.00000 0.00000 6 3S 0.61670 -0.79763 1.12480 0.00000 -0.00000 7 3PX 0.00000 -0.00000 -0.00000 -0.80388 1.07659 8 3PY 0.00000 -0.00000 -0.00000 1.07659 0.80388 9 3PZ -0.20211 -0.79803 1.32204 0.00000 -0.00000 10 4S 1.66467 -3.81243 1.64469 0.00000 -0.00000 11 4PX 0.00000 0.00000 0.00000 -0.16315 0.21850 12 4PY 0.00000 -0.00000 0.00000 0.21850 0.16315 13 4PZ 0.80567 0.70658 0.12258 0.00000 -0.00000 14 5S -0.16204 5.23345 -0.15377 -0.00000 -0.00000 15 5PX -0.00000 -0.00000 0.00000 0.01396 -0.01869 16 5PY -0.00000 0.00000 -0.00000 -0.01869 -0.01396 17 5PZ -0.22450 -1.21338 0.09377 0.00000 0.00000 18 6D 0 0.22174 -0.07297 0.02366 0.00000 -0.00000 19 6D+1 0.00000 0.00000 0.00000 0.32094 -0.42982 20 6D-1 -0.00000 0.00000 0.00000 -0.42982 -0.32094 21 6D+2 0.00000 -0.00000 0.00000 0.06502 0.04855 22 6D-2 0.00000 -0.00000 0.00000 -0.04855 0.06502 23 7D 0 -0.40062 0.03682 -0.32360 -0.00000 0.00000 24 7D+1 0.00000 -0.00000 -0.00000 -0.49589 0.66411 25 7D-1 0.00000 -0.00000 0.00000 0.66411 0.49589 26 7D+2 0.00000 -0.00000 -0.00000 0.44097 0.32927 27 7D-2 0.00000 0.00000 -0.00000 -0.32927 0.44097 28 2 C 1S -0.01208 -0.04720 -0.06685 0.00000 -0.00000 29 2S -0.06173 -0.12411 -0.15006 0.00000 -0.00000 30 2PX -0.00000 0.00000 -0.00000 0.40722 -0.54536 31 2PY -0.00000 -0.00000 -0.00000 -0.54536 -0.40722 32 2PZ -0.51077 0.10721 0.74173 -0.00000 0.00000 33 3S 0.61670 0.79763 1.12480 -0.00000 0.00000 34 3PX -0.00000 -0.00000 0.00000 -0.80388 1.07659 35 3PY -0.00000 -0.00000 0.00000 1.07659 0.80388 36 3PZ 0.20211 -0.79803 -1.32204 0.00000 -0.00000 37 4S 1.66467 3.81243 1.64469 -0.00000 0.00000 38 4PX -0.00000 0.00000 -0.00000 -0.16315 0.21850 39 4PY -0.00000 -0.00000 -0.00000 0.21850 0.16315 40 4PZ -0.80567 0.70658 -0.12258 0.00000 -0.00000 41 5S -0.16204 -5.23345 -0.15377 0.00000 0.00000 42 5PX 0.00000 -0.00000 -0.00000 0.01396 -0.01869 43 5PY 0.00000 0.00000 0.00000 -0.01869 -0.01396 44 5PZ 0.22450 -1.21338 -0.09377 0.00000 0.00000 45 6D 0 0.22174 0.07297 0.02366 -0.00000 0.00000 46 6D+1 0.00000 -0.00000 0.00000 -0.32094 0.42982 47 6D-1 -0.00000 -0.00000 0.00000 0.42982 0.32094 48 6D+2 0.00000 0.00000 0.00000 -0.06502 -0.04855 49 6D-2 0.00000 0.00000 0.00000 0.04855 -0.06502 50 7D 0 -0.40062 -0.03682 -0.32360 0.00000 -0.00000 51 7D+1 0.00000 0.00000 -0.00000 0.49589 -0.66411 52 7D-1 0.00000 0.00000 0.00000 -0.66411 -0.49589 53 7D+2 0.00000 0.00000 -0.00000 -0.44097 -0.32927 54 7D-2 0.00000 -0.00000 -0.00000 0.32927 -0.44097 55 3 H 1S 0.46620 0.47694 0.14667 -0.30575 -0.22830 56 2S -1.31580 -1.83934 -1.27777 -0.65141 -0.48640 57 3S 0.06310 0.59835 0.06470 0.05627 0.04202 58 4PX -0.00000 -0.00000 -0.00000 0.06005 -0.08042 59 4PY 0.34246 0.65050 0.59454 0.20603 0.15384 60 4PZ -0.15105 -0.07040 -0.16003 0.02784 0.02079 61 4 H 1S 0.46620 0.47694 0.14667 0.35059 -0.15064 62 2S -1.31580 -1.83934 -1.27777 0.74694 -0.32093 63 3S 0.06310 0.59835 0.06470 -0.06452 0.02772 64 4PX 0.29658 0.56335 0.51489 -0.22440 0.04180 65 4PY -0.17123 -0.32525 -0.29727 0.08381 -0.13062 66 4PZ -0.15105 -0.07040 -0.16003 -0.03192 0.01371 67 5 H 1S 0.46620 0.47694 0.14667 -0.04484 0.37894 68 2S -1.31580 -1.83934 -1.27777 -0.09553 0.80733 69 3S 0.06310 0.59835 0.06470 0.00825 -0.06974 70 4PX -0.29658 -0.56335 -0.51489 0.02367 0.22703 71 4PY -0.17123 -0.32525 -0.29727 -0.10143 0.11746 72 4PZ -0.15105 -0.07040 -0.16003 0.00408 -0.03450 73 6 H 1S 0.46620 -0.47694 0.14667 0.30575 0.22830 74 2S -1.31580 1.83934 -1.27777 0.65141 0.48640 75 3S 0.06310 -0.59835 0.06470 -0.05627 -0.04202 76 4PX 0.00000 -0.00000 0.00000 0.06005 -0.08042 77 4PY -0.34246 0.65050 -0.59454 0.20603 0.15384 78 4PZ 0.15105 -0.07040 0.16003 0.02784 0.02079 79 7 H 1S 0.46620 -0.47694 0.14667 0.04484 -0.37894 80 2S -1.31580 1.83934 -1.27777 0.09553 -0.80733 81 3S 0.06310 -0.59835 0.06470 -0.00825 0.06974 82 4PX 0.29658 -0.56335 0.51489 0.02367 0.22703 83 4PY 0.17123 -0.32525 0.29727 -0.10143 0.11746 84 4PZ 0.15105 -0.07040 0.16003 0.00408 -0.03450 85 8 H 1S 0.46620 -0.47694 0.14667 -0.35059 0.15064 86 2S -1.31580 1.83934 -1.27777 -0.74694 0.32093 87 3S 0.06310 -0.59835 0.06470 0.06452 -0.02772 88 4PX -0.29658 0.56335 -0.51489 -0.22440 0.04180 89 4PY 0.17123 -0.32525 0.29727 0.08381 -0.13062 90 4PZ 0.15105 -0.07040 0.16003 -0.03192 0.01371 76 77 78 79 80 (EG)--V (EG)--V (AG)--V (EU)--V (EU)--V Eigenvalues -- 3.23735 3.23735 3.31735 3.36338 3.36338 1 1 C 1S 0.00000 0.00000 0.02042 -0.00000 0.00000 2 2S 0.00000 0.00000 0.03287 -0.00000 0.00000 3 2PX 0.61403 0.46835 0.00000 -0.34625 0.32369 4 2PY 0.46835 -0.61403 -0.00000 -0.32369 -0.34625 5 2PZ 0.00000 0.00000 -0.19533 -0.00000 -0.00000 6 3S -0.00000 -0.00000 -0.06319 0.00000 -0.00000 7 3PX -1.17222 -0.89411 -0.00000 0.75608 -0.70681 8 3PY -0.89411 1.17222 0.00000 0.70681 0.75608 9 3PZ -0.00000 -0.00000 -0.21445 0.00000 -0.00000 10 4S -0.00000 -0.00000 -0.11957 -0.00000 0.00000 11 4PX -0.37948 -0.28945 -0.00000 0.29092 -0.27196 12 4PY -0.28945 0.37948 0.00000 0.27196 0.29092 13 4PZ -0.00000 -0.00000 0.36039 0.00000 -0.00000 14 5S -0.00000 0.00000 0.10062 -0.00000 -0.00000 15 5PX 0.13021 0.09932 0.00000 -0.04768 0.04458 16 5PY 0.09932 -0.13021 -0.00000 -0.04458 -0.04768 17 5PZ -0.00000 -0.00000 0.01514 0.00000 0.00000 18 6D 0 -0.00000 -0.00000 0.81536 0.00000 -0.00000 19 6D+1 0.24621 0.18780 -0.00000 0.24302 -0.22718 20 6D-1 0.18780 -0.24621 -0.00000 0.22718 0.24302 21 6D+2 0.18187 -0.23844 -0.00000 -0.43533 -0.46567 22 6D-2 0.23844 0.18187 0.00000 -0.46567 0.43533 23 7D 0 0.00000 0.00000 -0.65533 -0.00000 0.00000 24 7D+1 -0.05795 -0.04420 0.00000 0.19575 -0.18300 25 7D-1 -0.04420 0.05795 0.00000 0.18300 0.19575 26 7D+2 -0.33043 0.43320 0.00000 0.81566 0.87252 27 7D-2 -0.43320 -0.33043 -0.00000 0.87252 -0.81566 28 2 C 1S 0.00000 0.00000 0.02042 0.00000 -0.00000 29 2S 0.00000 0.00000 0.03287 0.00000 -0.00000 30 2PX -0.61403 -0.46835 -0.00000 -0.34625 0.32369 31 2PY -0.46835 0.61403 0.00000 -0.32369 -0.34625 32 2PZ -0.00000 -0.00000 0.19533 -0.00000 -0.00000 33 3S -0.00000 -0.00000 -0.06319 -0.00000 0.00000 34 3PX 1.17222 0.89411 0.00000 0.75608 -0.70681 35 3PY 0.89411 -1.17222 -0.00000 0.70681 0.75608 36 3PZ 0.00000 0.00000 0.21445 0.00000 -0.00000 37 4S -0.00000 -0.00000 -0.11957 0.00000 -0.00000 38 4PX 0.37948 0.28945 0.00000 0.29092 -0.27196 39 4PY 0.28945 -0.37948 -0.00000 0.27196 0.29092 40 4PZ 0.00000 0.00000 -0.36039 0.00000 -0.00000 41 5S -0.00000 0.00000 0.10062 0.00000 0.00000 42 5PX -0.13021 -0.09932 -0.00000 -0.04768 0.04458 43 5PY -0.09932 0.13021 0.00000 -0.04458 -0.04768 44 5PZ 0.00000 0.00000 -0.01514 0.00000 0.00000 45 6D 0 -0.00000 -0.00000 0.81536 -0.00000 0.00000 46 6D+1 0.24621 0.18780 -0.00000 -0.24302 0.22718 47 6D-1 0.18780 -0.24621 -0.00000 -0.22718 -0.24302 48 6D+2 0.18187 -0.23844 -0.00000 0.43533 0.46567 49 6D-2 0.23844 0.18187 0.00000 0.46567 -0.43533 50 7D 0 0.00000 0.00000 -0.65533 0.00000 -0.00000 51 7D+1 -0.05795 -0.04420 0.00000 -0.19575 0.18300 52 7D-1 -0.04420 0.05795 0.00000 -0.18300 -0.19575 53 7D+2 -0.33043 0.43320 0.00000 -0.81566 -0.87252 54 7D-2 -0.43320 -0.33043 -0.00000 -0.87252 0.81566 55 3 H 1S 0.02068 -0.02711 -0.10335 -0.13024 -0.13932 56 2S -0.72112 0.94542 0.29310 -0.79318 -0.84847 57 3S 0.18878 -0.24750 -0.12874 0.14241 0.15234 58 4PX -0.07955 -0.06068 0.00000 0.06669 -0.06234 59 4PY 0.10953 -0.14359 -0.23220 0.15161 0.16218 60 4PZ -0.19395 0.25427 0.15737 -0.09506 -0.10168 61 4 H 1S 0.01314 0.03147 -0.10335 -0.05554 0.18245 62 2S -0.45820 -1.09722 0.29310 -0.33821 1.11115 63 3S 0.11995 0.28724 -0.12874 0.06072 -0.19950 64 4PX 0.01411 0.16360 -0.20109 0.09965 -0.17064 65 4PY -0.11475 -0.04994 0.11610 0.04331 0.12922 66 4PZ -0.12323 -0.29510 0.15737 -0.04053 0.13316 67 5 H 1S -0.03382 -0.00435 -0.10335 0.18578 -0.04313 68 2S 1.17932 0.15180 0.29310 1.13139 -0.26267 69 3S -0.30874 -0.03974 -0.12874 -0.20313 0.04716 70 4PX 0.16151 -0.02965 0.20109 0.17696 -0.08794 71 4PY 0.07850 0.09746 0.11610 0.12601 0.05191 72 4PZ 0.31718 0.04083 0.15737 0.13559 -0.03148 73 6 H 1S 0.02068 -0.02711 -0.10335 0.13024 0.13932 74 2S -0.72112 0.94542 0.29310 0.79318 0.84847 75 3S 0.18878 -0.24750 -0.12874 -0.14241 -0.15234 76 4PX 0.07955 0.06068 -0.00000 0.06669 -0.06234 77 4PY -0.10953 0.14359 0.23220 0.15161 0.16218 78 4PZ 0.19395 -0.25427 -0.15737 -0.09506 -0.10168 79 7 H 1S -0.03382 -0.00435 -0.10335 -0.18578 0.04313 80 2S 1.17932 0.15180 0.29310 -1.13139 0.26267 81 3S -0.30874 -0.03974 -0.12874 0.20313 -0.04716 82 4PX -0.16151 0.02965 -0.20109 0.17696 -0.08794 83 4PY -0.07850 -0.09746 -0.11610 0.12601 0.05191 84 4PZ -0.31718 -0.04083 -0.15737 0.13559 -0.03148 85 8 H 1S 0.01314 0.03147 -0.10335 0.05554 -0.18245 86 2S -0.45820 -1.09722 0.29310 0.33821 -1.11115 87 3S 0.11995 0.28724 -0.12874 -0.06072 0.19950 88 4PX -0.01411 -0.16360 0.20109 0.09965 -0.17064 89 4PY 0.11475 0.04994 -0.11610 0.04331 0.12922 90 4PZ 0.12323 0.29510 -0.15737 -0.04053 0.13316 81 82 83 84 85 (EG)--V (EG)--V (AU)--V (EU)--V (EU)--V Eigenvalues -- 3.46344 3.46344 3.55618 4.21571 4.21571 1 1 C 1S 0.00000 0.00000 -0.01468 -0.00000 0.00000 2 2S 0.00000 0.00000 -0.03596 -0.00000 0.00000 3 2PX -0.02720 -0.02192 0.00000 -0.31553 0.32321 4 2PY 0.02192 -0.02720 -0.00000 -0.32321 -0.31553 5 2PZ 0.00000 0.00000 0.75871 0.00000 -0.00000 6 3S -0.00000 -0.00000 -0.02687 -0.00000 0.00000 7 3PX 0.12651 0.10196 -0.00000 1.20091 -1.23013 8 3PY -0.10196 0.12651 0.00000 1.23013 1.20091 9 3PZ -0.00000 -0.00000 -1.79856 -0.00000 0.00000 10 4S -0.00000 -0.00000 6.22381 0.00000 -0.00000 11 4PX 0.94726 0.76344 -0.00000 0.16641 -0.17046 12 4PY -0.76344 0.94726 0.00000 0.17046 0.16641 13 4PZ -0.00000 0.00000 -3.11305 -0.00000 -0.00000 14 5S 0.00000 0.00000 -4.19235 -0.00000 -0.00000 15 5PX -0.09559 -0.07704 -0.00000 -0.06166 0.06316 16 5PY 0.07704 -0.09559 -0.00000 -0.06316 -0.06166 17 5PZ -0.00000 -0.00000 1.28991 0.00000 0.00000 18 6D 0 0.00000 0.00000 -0.54824 0.00000 -0.00000 19 6D+1 0.48712 0.39259 0.00000 0.40663 -0.41652 20 6D-1 -0.39259 0.48712 -0.00000 0.41652 0.40663 21 6D+2 0.33950 -0.42124 -0.00000 0.43423 0.42391 22 6D-2 -0.42124 -0.33950 -0.00000 0.42391 -0.43423 23 7D 0 -0.00000 -0.00000 1.44835 0.00000 -0.00000 24 7D+1 -0.63525 -0.51198 -0.00000 0.20332 -0.20827 25 7D-1 0.51198 -0.63525 0.00000 0.20827 0.20332 26 7D+2 -0.28223 0.35018 0.00000 0.28349 0.27676 27 7D-2 0.35018 0.28223 0.00000 0.27676 -0.28349 28 2 C 1S 0.00000 0.00000 0.01468 0.00000 -0.00000 29 2S 0.00000 0.00000 0.03596 0.00000 -0.00000 30 2PX 0.02720 0.02192 0.00000 -0.31553 0.32321 31 2PY -0.02192 0.02720 -0.00000 -0.32321 -0.31553 32 2PZ -0.00000 -0.00000 0.75871 0.00000 -0.00000 33 3S -0.00000 -0.00000 0.02687 0.00000 -0.00000 34 3PX -0.12651 -0.10196 -0.00000 1.20091 -1.23013 35 3PY 0.10196 -0.12651 0.00000 1.23013 1.20091 36 3PZ 0.00000 0.00000 -1.79856 -0.00000 0.00000 37 4S -0.00000 -0.00000 -6.22381 -0.00000 0.00000 38 4PX -0.94726 -0.76344 -0.00000 0.16641 -0.17046 39 4PY 0.76344 -0.94726 0.00000 0.17046 0.16641 40 4PZ 0.00000 -0.00000 -3.11305 -0.00000 -0.00000 41 5S 0.00000 0.00000 4.19235 0.00000 0.00000 42 5PX 0.09559 0.07704 -0.00000 -0.06166 0.06316 43 5PY -0.07704 0.09559 -0.00000 -0.06316 -0.06166 44 5PZ 0.00000 0.00000 1.28991 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.54824 -0.00000 0.00000 46 6D+1 0.48712 0.39259 -0.00000 -0.40663 0.41652 47 6D-1 -0.39259 0.48712 0.00000 -0.41652 -0.40663 48 6D+2 0.33950 -0.42124 0.00000 -0.43423 -0.42391 49 6D-2 -0.42124 -0.33950 0.00000 -0.42391 0.43423 50 7D 0 -0.00000 -0.00000 -1.44835 -0.00000 0.00000 51 7D+1 -0.63525 -0.51198 0.00000 -0.20332 0.20827 52 7D-1 0.51198 -0.63525 -0.00000 -0.20827 -0.20332 53 7D+2 -0.28223 0.35018 -0.00000 -0.28349 -0.27676 54 7D-2 0.35018 0.28223 -0.00000 -0.27676 0.28349 55 3 H 1S 0.08403 -0.10427 -0.20282 -0.15556 -0.15187 56 2S -0.33923 0.42091 0.31981 -1.01582 -0.99169 57 3S -0.08505 0.10553 -0.15510 0.22536 0.22001 58 4PX 0.00383 0.00308 0.00000 -0.07101 0.07273 59 4PY -0.02505 0.03108 -0.02668 0.61115 0.59663 60 4PZ -0.11501 0.14270 0.10271 -0.25588 -0.24980 61 4 H 1S -0.13232 -0.02064 -0.20282 -0.05374 0.21065 62 2S 0.53414 0.08333 0.31981 -0.35092 1.37557 63 3S 0.13391 0.02089 -0.15510 0.07785 -0.30517 64 4PX 0.03377 0.00776 -0.02311 0.13359 -0.72928 65 4PY -0.02037 0.00113 0.01334 -0.19086 0.39203 66 4PZ 0.18109 0.02825 0.10271 -0.08840 0.34650 67 5 H 1S 0.04828 0.12491 -0.20282 0.20930 -0.05879 68 2S -0.19490 -0.50424 0.31981 1.36674 -0.38388 69 3S -0.04886 -0.12642 -0.15510 -0.30321 0.08517 70 4PX 0.01475 0.03136 0.02311 0.72585 -0.15108 71 4PY 0.00322 0.02015 0.01334 0.38733 -0.20023 72 4PZ -0.06608 -0.17095 0.10271 0.34428 -0.09670 73 6 H 1S 0.08403 -0.10427 0.20282 0.15556 0.15187 74 2S -0.33923 0.42091 -0.31981 1.01582 0.99169 75 3S -0.08505 0.10553 0.15510 -0.22536 -0.22001 76 4PX -0.00383 -0.00308 0.00000 -0.07101 0.07273 77 4PY 0.02505 -0.03108 -0.02668 0.61115 0.59663 78 4PZ 0.11501 -0.14270 0.10271 -0.25588 -0.24980 79 7 H 1S 0.04828 0.12491 0.20282 -0.20930 0.05879 80 2S -0.19490 -0.50424 -0.31981 -1.36674 0.38388 81 3S -0.04886 -0.12642 0.15510 0.30321 -0.08517 82 4PX -0.01475 -0.03136 0.02311 0.72585 -0.15108 83 4PY -0.00322 -0.02015 0.01334 0.38733 -0.20023 84 4PZ 0.06608 0.17095 0.10271 0.34428 -0.09670 85 8 H 1S -0.13232 -0.02064 0.20282 0.05374 -0.21065 86 2S 0.53414 0.08333 -0.31981 0.35092 -1.37557 87 3S 0.13391 0.02089 0.15510 -0.07785 0.30517 88 4PX -0.03377 -0.00776 -0.02311 0.13359 -0.72928 89 4PY 0.02037 -0.00113 0.01334 -0.19086 0.39203 90 4PZ -0.18109 -0.02825 0.10271 -0.08840 0.34650 86 87 88 89 90 (EG)--V (EG)--V (AU)--V (AU)--V (AG)--V Eigenvalues -- 4.24170 4.24170 4.46022 23.91552 24.03664 1 1 C 1S 0.00000 0.00000 0.00142 -1.44039 -1.44330 2 2S 0.00000 0.00000 -0.02083 1.58015 1.59190 3 2PX -0.43954 -0.39255 -0.00000 -0.00000 0.00000 4 2PY 0.39255 -0.43954 0.00000 -0.00000 -0.00000 5 2PZ 0.00000 0.00000 -0.77604 -0.01147 0.04603 6 3S -0.00000 -0.00000 0.35633 -0.50167 -0.60886 7 3PX 1.48883 1.32966 0.00000 -0.00000 -0.00000 8 3PY -1.32966 1.48883 -0.00000 0.00000 0.00000 9 3PZ -0.00000 -0.00000 2.10131 -0.05484 -0.14985 10 4S -0.00000 -0.00000 -1.22486 0.16295 -0.05616 11 4PX 0.34542 0.30849 0.00000 -0.00000 -0.00000 12 4PY -0.30849 0.34542 -0.00000 0.00000 0.00000 13 4PZ -0.00000 0.00000 0.63605 -0.02960 -0.11699 14 5S -0.00000 0.00000 -0.19027 0.59110 0.10189 15 5PX -0.14267 -0.12742 -0.00000 0.00000 0.00000 16 5PY 0.12742 -0.14267 0.00000 -0.00000 -0.00000 17 5PZ -0.00000 -0.00000 -0.03103 -0.10969 0.03637 18 6D 0 0.00000 0.00000 -0.70511 0.01467 0.00799 19 6D+1 0.38953 0.34788 0.00000 -0.00000 0.00000 20 6D-1 -0.34788 0.38953 -0.00000 0.00000 0.00000 21 6D+2 -0.39906 0.44683 -0.00000 0.00000 0.00000 22 6D-2 0.44683 0.39906 0.00000 0.00000 -0.00000 23 7D 0 0.00000 0.00000 -0.49540 -0.00558 0.14217 24 7D+1 -0.08193 -0.07317 0.00000 0.00000 -0.00000 25 7D-1 0.07317 -0.08193 -0.00000 0.00000 0.00000 26 7D+2 -0.21322 0.23875 -0.00000 0.00000 0.00000 27 7D-2 0.23875 0.21322 0.00000 -0.00000 0.00000 28 2 C 1S 0.00000 0.00000 -0.00142 1.44039 -1.44330 29 2S 0.00000 0.00000 0.02083 -1.58015 1.59190 30 2PX 0.43954 0.39255 -0.00000 -0.00000 -0.00000 31 2PY -0.39255 0.43954 0.00000 -0.00000 0.00000 32 2PZ -0.00000 -0.00000 -0.77604 -0.01147 -0.04603 33 3S -0.00000 -0.00000 -0.35633 0.50167 -0.60886 34 3PX -1.48883 -1.32966 0.00000 -0.00000 0.00000 35 3PY 1.32966 -1.48883 -0.00000 0.00000 -0.00000 36 3PZ 0.00000 0.00000 2.10131 -0.05484 0.14985 37 4S -0.00000 -0.00000 1.22486 -0.16295 -0.05616 38 4PX -0.34542 -0.30849 0.00000 -0.00000 0.00000 39 4PY 0.30849 -0.34542 -0.00000 0.00000 -0.00000 40 4PZ 0.00000 -0.00000 0.63605 -0.02960 0.11699 41 5S -0.00000 0.00000 0.19027 -0.59110 0.10189 42 5PX 0.14267 0.12742 -0.00000 0.00000 -0.00000 43 5PY -0.12742 0.14267 0.00000 -0.00000 0.00000 44 5PZ 0.00000 0.00000 -0.03103 -0.10969 -0.03637 45 6D 0 0.00000 0.00000 0.70511 -0.01467 0.00799 46 6D+1 0.38953 0.34788 -0.00000 0.00000 0.00000 47 6D-1 -0.34788 0.38953 0.00000 -0.00000 0.00000 48 6D+2 -0.39906 0.44683 0.00000 -0.00000 0.00000 49 6D-2 0.44683 0.39906 -0.00000 -0.00000 -0.00000 50 7D 0 0.00000 0.00000 0.49540 0.00558 0.14217 51 7D+1 -0.08193 -0.07317 -0.00000 -0.00000 -0.00000 52 7D-1 0.07317 -0.08193 0.00000 -0.00000 0.00000 53 7D+2 -0.21322 0.23875 0.00000 -0.00000 0.00000 54 7D-2 0.23875 0.21322 -0.00000 0.00000 0.00000 55 3 H 1S -0.14110 0.15799 0.11850 0.01256 -0.00908 56 2S -0.91942 1.02948 0.43638 -0.16665 0.27480 57 3S 0.19950 -0.22338 -0.15329 0.12740 -0.09851 58 4PX 0.08903 0.07952 0.00000 -0.00000 0.00000 59 4PY 0.54225 -0.60716 -0.36265 0.10359 -0.13338 60 4PZ -0.32104 0.35947 0.00296 -0.03231 0.04540 61 4 H 1S 0.20737 0.04320 0.11850 0.01256 -0.00908 62 2S 1.35127 0.28150 0.43638 -0.16665 0.27480 63 3S -0.29320 -0.06108 -0.15329 0.12740 -0.09851 64 4PX -0.70235 -0.08535 -0.31407 0.08972 -0.11551 65 4PY 0.37739 0.18422 0.18133 -0.05180 0.06669 66 4PZ 0.47183 0.09829 0.00296 -0.03231 0.04540 67 5 H 1S -0.06627 -0.20119 0.11850 0.01256 -0.00908 68 2S -0.43185 -1.31098 0.43638 -0.16665 0.27480 69 3S 0.09370 0.28446 -0.15329 0.12740 -0.09851 70 4PX -0.16388 -0.68827 0.31407 -0.08972 0.11551 71 4PY -0.22554 -0.35425 0.18133 -0.05180 0.06669 72 4PZ -0.15079 -0.45776 0.00296 -0.03231 0.04540 73 6 H 1S -0.14110 0.15799 -0.11850 -0.01256 -0.00908 74 2S -0.91942 1.02948 -0.43638 0.16665 0.27480 75 3S 0.19950 -0.22338 0.15329 -0.12740 -0.09851 76 4PX -0.08903 -0.07952 0.00000 -0.00000 -0.00000 77 4PY -0.54225 0.60716 -0.36265 0.10359 0.13338 78 4PZ 0.32104 -0.35947 0.00296 -0.03231 -0.04540 79 7 H 1S -0.06627 -0.20119 -0.11850 -0.01256 -0.00908 80 2S -0.43185 -1.31098 -0.43638 0.16665 0.27480 81 3S 0.09370 0.28446 0.15329 -0.12740 -0.09851 82 4PX 0.16388 0.68827 0.31407 -0.08972 -0.11551 83 4PY 0.22554 0.35425 0.18133 -0.05180 -0.06669 84 4PZ 0.15079 0.45776 0.00296 -0.03231 -0.04540 85 8 H 1S 0.20737 0.04320 -0.11850 -0.01256 -0.00908 86 2S 1.35127 0.28150 -0.43638 0.16665 0.27480 87 3S -0.29320 -0.06108 0.15329 -0.12740 -0.09851 88 4PX 0.70235 0.08535 -0.31407 0.08972 0.11551 89 4PY -0.37739 -0.18422 0.18133 -0.05180 -0.06669 90 4PZ -0.47183 -0.09829 0.00296 -0.03231 -0.04540 Density Matrix: 1 2 3 4 5 1 1 C 1S 0.65766 2 2S 0.55837 0.48623 3 2PX -0.00000 0.00000 0.08602 4 2PY -0.00000 0.00000 0.00000 0.08602 5 2PZ -0.00105 -0.00114 0.00000 -0.00000 0.08015 6 3S -0.07477 -0.13210 -0.00000 -0.00000 -0.00017 7 3PX 0.00000 0.00000 0.11726 -0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11726 0.00000 9 3PZ 0.00340 0.00421 -0.00000 -0.00000 0.11618 10 4S -0.06528 -0.09492 0.00000 0.00000 0.00559 11 4PX 0.00000 0.00000 0.07982 0.00000 0.00000 12 4PY -0.00000 -0.00000 -0.00000 0.07982 0.00000 13 4PZ 0.00095 0.00009 0.00000 -0.00000 0.07783 14 5S -0.03080 -0.04043 -0.00000 -0.00000 0.02013 15 5PX 0.00000 0.00000 0.00956 0.00000 0.00000 16 5PY -0.00000 -0.00000 -0.00000 0.00956 -0.00000 17 5PZ 0.00501 0.00715 0.00000 0.00000 0.00037 18 6D 0 -0.00034 -0.00041 0.00000 0.00000 -0.00569 19 6D+1 0.00000 0.00000 0.00370 -0.00000 0.00000 20 6D-1 -0.00000 -0.00000 0.00000 0.00370 -0.00000 21 6D+2 0.00000 -0.00000 0.00000 0.00489 -0.00000 22 6D-2 -0.00000 -0.00000 0.00489 -0.00000 0.00000 23 7D 0 -0.00239 -0.00250 -0.00000 -0.00000 -0.00639 24 7D+1 0.00000 -0.00000 0.00286 -0.00000 -0.00000 25 7D-1 -0.00000 -0.00000 0.00000 0.00286 0.00000 26 7D+2 0.00000 -0.00000 0.00000 0.00152 -0.00000 27 7D-2 -0.00000 -0.00000 0.00152 -0.00000 -0.00000 28 2 C 1S 0.00337 0.00503 -0.00000 0.00000 0.01583 29 2S 0.00503 0.00763 -0.00000 0.00000 0.02526 30 2PX 0.00000 0.00000 0.00066 -0.00000 -0.00000 31 2PY -0.00000 -0.00000 -0.00000 0.00066 0.00000 32 2PZ -0.01583 -0.02526 -0.00000 0.00000 -0.06589 33 3S -0.01144 -0.01809 -0.00000 0.00000 -0.07074 34 3PX -0.00000 -0.00000 0.00237 -0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00237 -0.00000 36 3PZ -0.02512 -0.03881 0.00000 -0.00000 -0.09712 37 4S 0.00045 -0.00218 0.00000 -0.00000 -0.03848 38 4PX -0.00000 -0.00000 -0.00515 -0.00000 -0.00000 39 4PY 0.00000 0.00000 0.00000 -0.00515 -0.00000 40 4PZ -0.01340 -0.02105 -0.00000 -0.00000 -0.06563 41 5S 0.02389 0.03236 0.00000 0.00000 -0.01154 42 5PX -0.00000 -0.00000 -0.00321 -0.00000 -0.00000 43 5PY 0.00000 0.00000 0.00000 -0.00321 0.00000 44 5PZ 0.00683 0.00915 0.00000 0.00000 -0.00785 45 6D 0 -0.00164 -0.00262 -0.00000 -0.00000 -0.00439 46 6D+1 0.00000 0.00000 0.00283 0.00000 0.00000 47 6D-1 -0.00000 -0.00000 -0.00000 0.00283 -0.00000 48 6D+2 -0.00000 -0.00000 0.00000 0.00059 -0.00000 49 6D-2 -0.00000 -0.00000 0.00059 -0.00000 0.00000 50 7D 0 -0.00410 -0.00515 0.00000 0.00000 -0.00497 51 7D+1 0.00000 0.00000 0.00834 -0.00000 -0.00000 52 7D-1 -0.00000 -0.00000 0.00000 0.00834 0.00000 53 7D+2 -0.00000 -0.00000 -0.00000 0.00233 0.00000 54 7D-2 0.00000 -0.00000 0.00233 0.00000 0.00000 55 3 H 1S 0.00275 0.00448 -0.00000 -0.00602 0.00781 56 2S 0.00300 0.00579 -0.00000 -0.00954 0.01294 57 3S 0.00153 0.00257 -0.00000 -0.01803 0.01202 58 4PX -0.00000 -0.00000 -0.00007 -0.00000 -0.00000 59 4PY -0.00006 -0.00032 0.00000 0.00003 -0.00071 60 4PZ -0.00077 -0.00112 -0.00000 -0.00006 -0.00351 61 4 H 1S 0.00275 0.00448 -0.00521 0.00301 0.00781 62 2S 0.00300 0.00579 -0.00826 0.00477 0.01294 63 3S 0.00153 0.00257 -0.01561 0.00901 0.01202 64 4PX -0.00005 -0.00028 0.00000 -0.00005 -0.00062 65 4PY 0.00003 0.00016 -0.00005 -0.00005 0.00036 66 4PZ -0.00077 -0.00112 -0.00005 0.00003 -0.00351 67 5 H 1S 0.00275 0.00448 0.00521 0.00301 0.00781 68 2S 0.00300 0.00579 0.00826 0.00477 0.01294 69 3S 0.00153 0.00257 0.01561 0.00901 0.01202 70 4PX 0.00005 0.00028 0.00000 0.00005 0.00062 71 4PY 0.00003 0.00016 0.00005 -0.00005 0.00036 72 4PZ -0.00077 -0.00112 0.00005 0.00003 -0.00351 73 6 H 1S -0.01836 -0.02859 -0.00000 -0.07209 0.02570 74 2S -0.02713 -0.03878 0.00000 -0.10591 0.03548 75 3S 0.00473 0.00445 -0.00000 -0.04694 0.01289 76 4PX -0.00000 -0.00000 0.00513 -0.00000 0.00000 77 4PY -0.00577 -0.00724 0.00000 -0.00683 0.00386 78 4PZ 0.00210 0.00270 -0.00000 0.00491 0.00296 79 7 H 1S -0.01836 -0.02859 0.06243 0.03605 0.02570 80 2S -0.02713 -0.03878 0.09172 0.05296 0.03548 81 3S 0.00473 0.00445 0.04065 0.02347 0.01289 82 4PX 0.00500 0.00627 -0.00384 -0.00518 -0.00334 83 4PY 0.00289 0.00362 -0.00518 0.00214 -0.00193 84 4PZ 0.00210 0.00270 -0.00425 -0.00245 0.00296 85 8 H 1S -0.01836 -0.02859 -0.06243 0.03605 0.02570 86 2S -0.02713 -0.03878 -0.09172 0.05296 0.03548 87 3S 0.00473 0.00445 -0.04065 0.02347 0.01289 88 4PX -0.00500 -0.00627 -0.00384 0.00518 0.00334 89 4PY 0.00289 0.00362 0.00518 0.00214 -0.00193 90 4PZ 0.00210 0.00270 0.00425 -0.00245 0.00296 6 7 8 9 10 6 3S 0.39575 7 3PX -0.00000 0.15988 8 3PY -0.00000 -0.00000 0.15988 9 3PZ -0.01030 -0.00000 0.00000 0.16870 10 4S 0.23036 0.00000 0.00000 0.00219 0.13550 11 4PX -0.00000 0.10871 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00000 0.10871 0.00000 0.00000 13 4PZ 0.00213 0.00000 -0.00000 0.11275 0.00640 14 5S 0.08447 -0.00000 -0.00000 0.02718 0.05294 15 5PX -0.00000 0.01297 0.00000 0.00000 0.00000 16 5PY 0.00000 -0.00000 0.01297 -0.00000 0.00000 17 5PZ -0.01722 0.00000 0.00000 0.00091 -0.01069 18 6D 0 0.00084 0.00000 -0.00000 -0.00827 0.00003 19 6D+1 -0.00000 0.00500 0.00000 0.00000 0.00000 20 6D-1 0.00000 -0.00000 0.00500 -0.00000 -0.00000 21 6D+2 0.00000 0.00000 0.00665 -0.00000 0.00000 22 6D-2 -0.00000 0.00665 -0.00000 -0.00000 0.00000 23 7D 0 0.00301 -0.00000 -0.00000 -0.00936 0.00124 24 7D+1 0.00000 0.00375 -0.00000 -0.00000 0.00000 25 7D-1 -0.00000 0.00000 0.00375 0.00000 -0.00000 26 7D+2 0.00000 0.00000 0.00204 -0.00000 0.00000 27 7D-2 0.00000 0.00204 -0.00000 -0.00000 0.00000 28 2 C 1S -0.01144 0.00000 -0.00000 0.02512 0.00045 29 2S -0.01809 0.00000 -0.00000 0.03881 -0.00218 30 2PX 0.00000 0.00237 0.00000 0.00000 -0.00000 31 2PY -0.00000 -0.00000 0.00237 -0.00000 0.00000 32 2PZ 0.07074 0.00000 -0.00000 -0.09712 0.03848 33 3S 0.04586 -0.00000 0.00000 -0.10469 0.01268 34 3PX 0.00000 0.00525 0.00000 0.00000 -0.00000 35 3PY -0.00000 0.00000 0.00525 -0.00000 0.00000 36 3PZ 0.10469 0.00000 -0.00000 -0.14320 0.05672 37 4S 0.01268 0.00000 -0.00000 -0.05672 -0.00100 38 4PX 0.00000 -0.00564 -0.00000 -0.00000 -0.00000 39 4PY -0.00000 0.00000 -0.00564 -0.00000 0.00000 40 4PZ 0.05836 -0.00000 -0.00000 -0.09643 0.03129 41 5S -0.07169 0.00000 0.00000 -0.01514 -0.04530 42 5PX 0.00000 -0.00421 -0.00000 -0.00000 0.00000 43 5PY -0.00000 0.00000 -0.00421 0.00000 0.00000 44 5PZ -0.01967 0.00000 0.00000 -0.01090 -0.01247 45 6D 0 0.00727 -0.00000 0.00000 -0.00653 0.00404 46 6D+1 -0.00000 0.00380 0.00000 0.00000 0.00000 47 6D-1 0.00000 -0.00000 0.00380 -0.00000 -0.00000 48 6D+2 -0.00000 0.00000 0.00072 -0.00000 0.00000 49 6D-2 0.00000 0.00072 -0.00000 0.00000 -0.00000 50 7D 0 0.01001 0.00000 -0.00000 -0.00747 0.00561 51 7D+1 -0.00000 0.01132 -0.00000 -0.00000 0.00000 52 7D-1 0.00000 0.00000 0.01132 0.00000 0.00000 53 7D+2 0.00000 -0.00000 0.00315 -0.00000 -0.00000 54 7D-2 -0.00000 0.00315 0.00000 -0.00000 0.00000 55 3 H 1S -0.01363 -0.00000 -0.00697 0.01141 -0.00974 56 2S -0.02027 -0.00000 -0.01119 0.01893 -0.01385 57 3S -0.00772 -0.00000 -0.02377 0.01761 -0.00385 58 4PX 0.00000 -0.00001 -0.00000 -0.00000 0.00000 59 4PY 0.00172 0.00000 -0.00007 -0.00102 0.00137 60 4PZ 0.00278 -0.00000 0.00001 -0.00517 0.00132 61 4 H 1S -0.01363 -0.00604 0.00349 0.01141 -0.00974 62 2S -0.02027 -0.00969 0.00559 0.01893 -0.01385 63 3S -0.00772 -0.02059 0.01189 0.01761 -0.00385 64 4PX 0.00149 -0.00006 0.00003 -0.00089 0.00119 65 4PY -0.00086 0.00003 -0.00003 0.00051 -0.00069 66 4PZ 0.00278 0.00001 -0.00000 -0.00517 0.00132 67 5 H 1S -0.01363 0.00604 0.00349 0.01141 -0.00974 68 2S -0.02027 0.00969 0.00559 0.01893 -0.01385 69 3S -0.00772 0.02059 0.01189 0.01761 -0.00385 70 4PX -0.00149 -0.00006 -0.00003 0.00089 -0.00119 71 4PY -0.00086 -0.00003 -0.00003 0.00051 -0.00069 72 4PZ 0.00278 -0.00001 -0.00000 -0.00517 0.00132 73 6 H 1S 0.07491 0.00000 -0.09817 0.03533 0.04555 74 2S 0.09116 0.00000 -0.14421 0.04906 0.05588 75 3S -0.00329 -0.00000 -0.06367 0.01878 -0.00126 76 4PX 0.00000 0.00700 -0.00000 0.00000 0.00000 77 4PY 0.01377 0.00000 -0.00931 0.00522 0.00839 78 4PZ -0.00549 -0.00000 0.00669 0.00444 -0.00303 79 7 H 1S 0.07491 0.08502 0.04908 0.03533 0.04555 80 2S 0.09116 0.12489 0.07210 0.04906 0.05588 81 3S -0.00329 0.05514 0.03184 0.01878 -0.00126 82 4PX -0.01192 -0.00523 -0.00706 -0.00452 -0.00727 83 4PY -0.00688 -0.00706 0.00292 -0.00261 -0.00419 84 4PZ -0.00549 -0.00579 -0.00334 0.00444 -0.00303 85 8 H 1S 0.07491 -0.08502 0.04908 0.03533 0.04555 86 2S 0.09116 -0.12489 0.07210 0.04906 0.05588 87 3S -0.00329 -0.05514 0.03184 0.01878 -0.00126 88 4PX 0.01192 -0.00523 0.00706 0.00452 0.00727 89 4PY -0.00688 0.00706 0.00292 -0.00261 -0.00419 90 4PZ -0.00549 0.00579 -0.00334 0.00444 -0.00303 11 12 13 14 15 11 4PX 0.07445 12 4PY 0.00000 0.07445 13 4PZ 0.00000 -0.00000 0.07592 14 5S -0.00000 -0.00000 0.01802 0.03601 15 5PX 0.00909 0.00000 0.00000 -0.00000 0.00119 16 5PY -0.00000 0.00909 -0.00000 -0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00095 -0.00796 0.00000 18 6D 0 0.00000 0.00000 -0.00545 -0.00167 -0.00000 19 6D+1 0.00363 -0.00000 0.00000 0.00000 0.00052 20 6D-1 0.00000 0.00363 -0.00000 -0.00000 0.00000 21 6D+2 0.00000 0.00458 -0.00000 0.00000 0.00000 22 6D-2 0.00458 -0.00000 -0.00000 -0.00000 0.00057 23 7D 0 -0.00000 -0.00000 -0.00607 -0.00174 0.00000 24 7D+1 0.00321 -0.00000 -0.00000 0.00000 0.00064 25 7D-1 0.00000 0.00321 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00157 -0.00000 0.00000 0.00000 27 7D-2 0.00157 -0.00000 -0.00000 0.00000 0.00026 28 2 C 1S 0.00000 -0.00000 0.01340 0.02389 0.00000 29 2S 0.00000 -0.00000 0.02105 0.03236 0.00000 30 2PX -0.00515 0.00000 -0.00000 -0.00000 -0.00321 31 2PY -0.00000 -0.00515 -0.00000 -0.00000 -0.00000 32 2PZ -0.00000 -0.00000 -0.06563 0.01154 -0.00000 33 3S -0.00000 0.00000 -0.05836 -0.07169 -0.00000 34 3PX -0.00564 0.00000 -0.00000 -0.00000 -0.00421 35 3PY -0.00000 -0.00564 -0.00000 -0.00000 -0.00000 36 3PZ -0.00000 -0.00000 -0.09643 0.01514 -0.00000 37 4S 0.00000 -0.00000 -0.03129 -0.04530 -0.00000 38 4PX -0.01012 -0.00000 -0.00000 -0.00000 -0.00362 39 4PY -0.00000 -0.01012 -0.00000 -0.00000 -0.00000 40 4PZ -0.00000 -0.00000 -0.06546 0.00904 -0.00000 41 5S 0.00000 0.00000 -0.00904 -0.03477 0.00000 42 5PX -0.00362 -0.00000 -0.00000 -0.00000 -0.00072 43 5PY 0.00000 -0.00362 0.00000 -0.00000 -0.00000 44 5PZ 0.00000 0.00000 -0.00734 -0.00872 0.00000 45 6D 0 -0.00000 0.00000 -0.00434 0.00121 -0.00000 46 6D+1 0.00288 -0.00000 0.00000 0.00000 0.00046 47 6D-1 0.00000 0.00288 -0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00087 -0.00000 0.00000 0.00000 49 6D-2 0.00087 -0.00000 0.00000 0.00000 0.00025 50 7D 0 -0.00000 -0.00000 -0.00486 0.00141 -0.00000 51 7D+1 0.00794 -0.00000 -0.00000 -0.00000 0.00104 52 7D-1 0.00000 0.00794 0.00000 -0.00000 0.00000 53 7D+2 -0.00000 0.00227 0.00000 -0.00000 0.00000 54 7D-2 0.00227 0.00000 -0.00000 -0.00000 0.00032 55 3 H 1S -0.00000 -0.01041 0.01007 -0.01725 -0.00000 56 2S -0.00000 -0.01595 0.01568 -0.02165 -0.00000 57 3S -0.00000 -0.01988 0.01188 -0.00016 -0.00000 58 4PX -0.00041 0.00000 -0.00000 0.00000 -0.00020 59 4PY 0.00000 0.00049 -0.00113 0.00308 0.00000 60 4PZ -0.00000 -0.00038 -0.00333 -0.00070 -0.00000 61 4 H 1S -0.00902 0.00521 0.01007 -0.01725 -0.00296 62 2S -0.01381 0.00797 0.01568 -0.02165 -0.00442 63 3S -0.01722 0.00994 0.01188 -0.00016 -0.00329 64 4PX 0.00026 -0.00039 -0.00098 0.00266 0.00015 65 4PY -0.00039 -0.00019 0.00056 -0.00154 -0.00020 66 4PZ -0.00033 0.00019 -0.00333 -0.00070 -0.00017 67 5 H 1S 0.00902 0.00521 0.01007 -0.01725 0.00296 68 2S 0.01381 0.00797 0.01568 -0.02165 0.00442 69 3S 0.01722 0.00994 0.01188 -0.00016 0.00329 70 4PX 0.00026 0.00039 0.00098 -0.00266 0.00015 71 4PY 0.00039 -0.00019 0.00056 -0.00154 0.00020 72 4PZ 0.00033 0.00019 -0.00333 -0.00070 0.00017 73 6 H 1S -0.00000 -0.06734 0.02539 0.02248 -0.00000 74 2S -0.00000 -0.09897 0.03496 0.02850 -0.00000 75 3S -0.00000 -0.04479 0.01264 0.00165 -0.00000 76 4PX 0.00477 -0.00000 0.00000 0.00000 0.00057 77 4PY -0.00000 -0.00635 0.00381 0.00396 -0.00000 78 4PZ 0.00000 0.00456 0.00287 -0.00054 0.00000 79 7 H 1S 0.05832 0.03367 0.02539 0.02248 0.00715 80 2S 0.08571 0.04949 0.03496 0.02850 0.01053 81 3S 0.03879 0.02239 0.01264 0.00165 0.00512 82 4PX -0.00357 -0.00481 -0.00330 -0.00343 -0.00043 83 4PY -0.00481 0.00199 -0.00191 -0.00198 -0.00058 84 4PZ -0.00395 -0.00228 0.00287 -0.00054 -0.00048 85 8 H 1S -0.05832 0.03367 0.02539 0.02248 -0.00715 86 2S -0.08571 0.04949 0.03496 0.02850 -0.01053 87 3S -0.03879 0.02239 0.01264 0.00165 -0.00512 88 4PX -0.00357 0.00481 0.00330 0.00343 -0.00043 89 4PY 0.00481 0.00199 -0.00191 -0.00198 0.00058 90 4PZ 0.00395 -0.00228 0.00287 -0.00054 0.00048 16 17 18 19 20 16 5PY 0.00119 17 5PZ 0.00000 0.00225 18 6D 0 0.00000 0.00008 0.00042 19 6D+1 -0.00000 0.00000 0.00000 0.00025 20 6D-1 0.00052 0.00000 0.00000 0.00000 0.00025 21 6D+2 0.00057 0.00000 0.00000 0.00000 0.00023 22 6D-2 -0.00000 -0.00000 -0.00000 0.00023 -0.00000 23 7D 0 -0.00000 0.00011 0.00049 0.00000 0.00000 24 7D+1 -0.00000 -0.00000 -0.00000 0.00040 -0.00000 25 7D-1 0.00064 -0.00000 -0.00000 0.00000 0.00040 26 7D+2 0.00026 -0.00000 0.00000 0.00000 0.00014 27 7D-2 -0.00000 -0.00000 -0.00000 0.00014 -0.00000 28 2 C 1S -0.00000 -0.00683 -0.00164 0.00000 -0.00000 29 2S 0.00000 -0.00915 -0.00262 0.00000 -0.00000 30 2PX 0.00000 0.00000 0.00000 -0.00283 0.00000 31 2PY -0.00321 0.00000 0.00000 -0.00000 -0.00283 32 2PZ 0.00000 -0.00785 0.00439 -0.00000 0.00000 33 3S 0.00000 0.01967 0.00727 -0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 -0.00380 0.00000 35 3PY -0.00421 0.00000 -0.00000 -0.00000 -0.00380 36 3PZ 0.00000 -0.01090 0.00653 -0.00000 0.00000 37 4S -0.00000 0.01247 0.00404 0.00000 -0.00000 38 4PX 0.00000 0.00000 0.00000 -0.00288 -0.00000 39 4PY -0.00362 0.00000 -0.00000 0.00000 -0.00288 40 4PZ 0.00000 -0.00734 0.00434 -0.00000 0.00000 41 5S 0.00000 0.00872 0.00121 0.00000 0.00000 42 5PX -0.00000 0.00000 0.00000 -0.00046 -0.00000 43 5PY -0.00072 0.00000 0.00000 0.00000 -0.00046 44 5PZ 0.00000 0.00168 0.00060 0.00000 0.00000 45 6D 0 -0.00000 -0.00060 0.00030 -0.00000 -0.00000 46 6D+1 -0.00000 -0.00000 0.00000 0.00025 -0.00000 47 6D-1 0.00046 -0.00000 0.00000 -0.00000 0.00025 48 6D+2 0.00025 -0.00000 0.00000 0.00000 0.00019 49 6D-2 -0.00000 -0.00000 0.00000 0.00019 -0.00000 50 7D 0 -0.00000 -0.00063 0.00036 -0.00000 0.00000 51 7D+1 -0.00000 0.00000 -0.00000 0.00046 -0.00000 52 7D-1 0.00104 0.00000 0.00000 0.00000 0.00046 53 7D+2 0.00032 -0.00000 0.00000 -0.00000 0.00015 54 7D-2 -0.00000 0.00000 0.00000 0.00015 0.00000 55 3 H 1S -0.00342 0.00625 -0.00003 -0.00000 -0.00266 56 2S -0.00510 0.00804 -0.00027 -0.00000 -0.00394 57 3S -0.00380 0.00092 -0.00082 -0.00000 -0.00234 58 4PX 0.00000 -0.00000 0.00000 -0.00017 0.00000 59 4PY 0.00026 -0.00107 -0.00004 -0.00000 0.00023 60 4PZ -0.00019 0.00001 0.00027 -0.00000 -0.00017 61 4 H 1S 0.00171 0.00625 -0.00003 -0.00230 0.00133 62 2S 0.00255 0.00804 -0.00027 -0.00341 0.00197 63 3S 0.00190 0.00092 -0.00082 -0.00203 0.00117 64 4PX -0.00020 -0.00093 -0.00004 0.00013 -0.00017 65 4PY -0.00009 0.00054 0.00002 -0.00017 -0.00007 66 4PZ 0.00010 0.00001 0.00027 -0.00014 0.00008 67 5 H 1S 0.00171 0.00625 -0.00003 0.00230 0.00133 68 2S 0.00255 0.00804 -0.00027 0.00341 0.00197 69 3S 0.00190 0.00092 -0.00082 0.00203 0.00117 70 4PX 0.00020 0.00093 0.00004 0.00013 0.00017 71 4PY -0.00009 0.00054 0.00002 0.00017 -0.00007 72 4PZ 0.00010 0.00001 0.00027 0.00014 0.00008 73 6 H 1S -0.00826 -0.00313 -0.00166 -0.00000 -0.00332 74 2S -0.01216 -0.00379 -0.00232 0.00000 -0.00491 75 3S -0.00592 0.00049 -0.00090 -0.00000 -0.00263 76 4PX -0.00000 -0.00000 -0.00000 0.00022 -0.00000 77 4PY -0.00076 -0.00058 -0.00024 0.00000 -0.00030 78 4PZ 0.00055 0.00029 -0.00022 0.00000 0.00021 79 7 H 1S 0.00413 -0.00313 -0.00166 0.00288 0.00166 80 2S 0.00608 -0.00379 -0.00232 0.00425 0.00245 81 3S 0.00296 0.00049 -0.00090 0.00228 0.00132 82 4PX -0.00058 0.00051 0.00021 -0.00017 -0.00023 83 4PY 0.00024 0.00029 0.00012 -0.00023 0.00009 84 4PZ -0.00027 0.00029 -0.00022 -0.00019 -0.00011 85 8 H 1S 0.00413 -0.00313 -0.00166 -0.00288 0.00166 86 2S 0.00608 -0.00379 -0.00232 -0.00425 0.00245 87 3S 0.00296 0.00049 -0.00090 -0.00228 0.00132 88 4PX 0.00058 -0.00051 -0.00021 -0.00017 0.00023 89 4PY 0.00024 0.00029 0.00012 0.00023 0.00009 90 4PZ -0.00027 0.00029 -0.00022 0.00019 -0.00011 21 22 23 24 25 21 6D+2 0.00028 22 6D-2 0.00000 0.00028 23 7D 0 -0.00000 -0.00000 0.00059 24 7D+1 -0.00000 0.00022 0.00000 0.00091 25 7D-1 0.00022 0.00000 0.00000 0.00000 0.00091 26 7D+2 0.00010 0.00000 0.00000 -0.00000 0.00028 27 7D-2 -0.00000 0.00010 -0.00000 0.00028 0.00000 28 2 C 1S -0.00000 -0.00000 -0.00410 0.00000 -0.00000 29 2S -0.00000 -0.00000 -0.00515 0.00000 -0.00000 30 2PX -0.00000 -0.00059 -0.00000 -0.00834 -0.00000 31 2PY -0.00059 0.00000 -0.00000 0.00000 -0.00834 32 2PZ 0.00000 -0.00000 0.00497 0.00000 -0.00000 33 3S -0.00000 0.00000 0.01001 -0.00000 0.00000 34 3PX -0.00000 -0.00072 -0.00000 -0.01132 -0.00000 35 3PY -0.00072 0.00000 0.00000 0.00000 -0.01132 36 3PZ 0.00000 -0.00000 0.00747 0.00000 -0.00000 37 4S 0.00000 -0.00000 0.00561 0.00000 0.00000 38 4PX -0.00000 -0.00087 0.00000 -0.00794 -0.00000 39 4PY -0.00087 0.00000 0.00000 0.00000 -0.00794 40 4PZ 0.00000 -0.00000 0.00486 0.00000 -0.00000 41 5S 0.00000 0.00000 0.00141 -0.00000 -0.00000 42 5PX -0.00000 -0.00025 0.00000 -0.00104 -0.00000 43 5PY -0.00025 0.00000 0.00000 0.00000 -0.00104 44 5PZ 0.00000 0.00000 0.00063 -0.00000 -0.00000 45 6D 0 0.00000 0.00000 0.00036 -0.00000 0.00000 46 6D+1 0.00000 0.00019 -0.00000 0.00046 0.00000 47 6D-1 0.00019 -0.00000 0.00000 -0.00000 0.00046 48 6D+2 0.00007 0.00000 0.00000 0.00000 0.00050 49 6D-2 0.00000 0.00007 0.00000 0.00050 -0.00000 50 7D 0 0.00000 0.00000 0.00045 0.00000 0.00000 51 7D+1 0.00000 0.00050 0.00000 0.00056 0.00000 52 7D-1 0.00050 -0.00000 -0.00000 -0.00000 0.00056 53 7D+2 0.00014 -0.00000 0.00000 0.00000 0.00023 54 7D-2 0.00000 0.00014 -0.00000 0.00023 -0.00000 55 3 H 1S -0.00087 0.00000 0.00031 0.00000 -0.00722 56 2S -0.00131 0.00000 0.00014 0.00000 -0.01062 57 3S -0.00137 0.00000 -0.00093 -0.00000 -0.00518 58 4PX -0.00000 -0.00004 0.00000 -0.00050 0.00000 59 4PY 0.00005 -0.00000 -0.00012 -0.00000 0.00067 60 4PZ -0.00004 -0.00000 0.00033 0.00000 -0.00048 61 4 H 1S 0.00043 -0.00075 0.00031 -0.00625 0.00361 62 2S 0.00066 -0.00113 0.00014 -0.00920 0.00531 63 3S 0.00068 -0.00118 -0.00093 -0.00448 0.00259 64 4PX -0.00004 0.00003 -0.00010 0.00037 -0.00051 65 4PY -0.00002 -0.00004 0.00006 -0.00051 -0.00021 66 4PZ 0.00002 -0.00003 0.00033 -0.00042 0.00024 67 5 H 1S 0.00043 0.00075 0.00031 0.00625 0.00361 68 2S 0.00066 0.00113 0.00014 0.00920 0.00531 69 3S 0.00068 0.00118 -0.00093 0.00448 0.00259 70 4PX 0.00004 0.00003 0.00010 0.00037 0.00051 71 4PY -0.00002 0.00004 0.00006 0.00051 -0.00021 72 4PZ 0.00002 0.00003 0.00033 0.00042 0.00024 73 6 H 1S -0.00414 0.00000 -0.00147 0.00000 -0.00303 74 2S -0.00609 0.00000 -0.00210 0.00000 -0.00452 75 3S -0.00280 -0.00000 -0.00101 0.00000 -0.00335 76 4PX -0.00000 0.00029 -0.00000 0.00018 0.00000 77 4PY -0.00039 0.00000 -0.00019 0.00000 -0.00023 78 4PZ 0.00028 -0.00000 -0.00028 -0.00000 0.00017 79 7 H 1S 0.00207 0.00359 -0.00147 0.00263 0.00152 80 2S 0.00305 0.00528 -0.00210 0.00392 0.00226 81 3S 0.00140 0.00243 -0.00101 0.00290 0.00167 82 4PX -0.00030 -0.00022 0.00017 -0.00013 -0.00018 83 4PY 0.00012 -0.00030 0.00010 -0.00018 0.00008 84 4PZ -0.00014 -0.00024 -0.00028 -0.00015 -0.00009 85 8 H 1S 0.00207 -0.00359 -0.00147 -0.00263 0.00152 86 2S 0.00305 -0.00528 -0.00210 -0.00392 0.00226 87 3S 0.00140 -0.00243 -0.00101 -0.00290 0.00167 88 4PX 0.00030 -0.00022 -0.00017 -0.00013 0.00018 89 4PY 0.00012 0.00030 0.00010 0.00018 0.00008 90 4PZ -0.00014 0.00024 -0.00028 0.00015 -0.00009 26 27 28 29 30 26 7D+2 0.00009 27 7D-2 -0.00000 0.00009 28 2 C 1S -0.00000 0.00000 0.65766 29 2S -0.00000 -0.00000 0.55837 0.48623 30 2PX 0.00000 -0.00233 0.00000 -0.00000 0.08602 31 2PY -0.00233 -0.00000 0.00000 -0.00000 0.00000 32 2PZ -0.00000 -0.00000 0.00105 0.00114 0.00000 33 3S 0.00000 -0.00000 -0.07477 -0.13210 0.00000 34 3PX 0.00000 -0.00315 -0.00000 -0.00000 0.11726 35 3PY -0.00315 -0.00000 0.00000 -0.00000 0.00000 36 3PZ 0.00000 0.00000 -0.00340 -0.00421 -0.00000 37 4S -0.00000 0.00000 -0.06528 -0.09492 -0.00000 38 4PX 0.00000 -0.00227 -0.00000 -0.00000 0.07982 39 4PY -0.00227 -0.00000 0.00000 0.00000 -0.00000 40 4PZ -0.00000 0.00000 -0.00095 -0.00009 0.00000 41 5S -0.00000 -0.00000 -0.03080 -0.04043 0.00000 42 5PX -0.00000 -0.00032 -0.00000 -0.00000 0.00956 43 5PY -0.00032 0.00000 0.00000 0.00000 -0.00000 44 5PZ 0.00000 -0.00000 -0.00501 -0.00715 0.00000 45 6D 0 0.00000 0.00000 -0.00034 -0.00041 -0.00000 46 6D+1 -0.00000 0.00015 0.00000 0.00000 -0.00370 47 6D-1 0.00015 0.00000 -0.00000 -0.00000 -0.00000 48 6D+2 0.00014 0.00000 0.00000 -0.00000 -0.00000 49 6D-2 -0.00000 0.00014 -0.00000 -0.00000 -0.00489 50 7D 0 0.00000 0.00000 -0.00239 -0.00250 0.00000 51 7D+1 0.00000 0.00023 0.00000 -0.00000 -0.00286 52 7D-1 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 53 7D+2 0.00008 -0.00000 0.00000 -0.00000 -0.00000 54 7D-2 -0.00000 0.00008 -0.00000 -0.00000 -0.00152 55 3 H 1S -0.00207 -0.00000 -0.01836 -0.02859 0.00000 56 2S -0.00305 -0.00000 -0.02713 -0.03878 -0.00000 57 3S -0.00160 -0.00000 0.00473 0.00445 0.00000 58 4PX 0.00000 -0.00014 0.00000 0.00000 0.00513 59 4PY 0.00019 0.00000 0.00577 0.00724 0.00000 60 4PZ -0.00013 -0.00000 -0.00210 -0.00270 -0.00000 61 4 H 1S 0.00104 -0.00179 -0.01836 -0.02859 0.06243 62 2S 0.00153 -0.00264 -0.02713 -0.03878 0.09172 63 3S 0.00080 -0.00139 0.00473 0.00445 0.04065 64 4PX -0.00014 0.00010 0.00500 0.00627 -0.00384 65 4PY -0.00006 -0.00014 -0.00289 -0.00362 0.00518 66 4PZ 0.00007 -0.00012 -0.00210 -0.00270 0.00425 67 5 H 1S 0.00104 0.00179 -0.01836 -0.02859 -0.06243 68 2S 0.00153 0.00264 -0.02713 -0.03878 -0.09172 69 3S 0.00080 0.00139 0.00473 0.00445 -0.04065 70 4PX 0.00014 0.00010 -0.00500 -0.00627 -0.00384 71 4PY -0.00006 0.00014 -0.00289 -0.00362 -0.00518 72 4PZ 0.00007 0.00012 -0.00210 -0.00270 -0.00425 73 6 H 1S -0.00145 0.00000 0.00275 0.00448 0.00000 74 2S -0.00216 0.00000 0.00300 0.00579 0.00000 75 3S -0.00133 0.00000 0.00153 0.00257 0.00000 76 4PX 0.00000 0.00009 0.00000 0.00000 -0.00007 77 4PY -0.00012 0.00000 0.00006 0.00032 0.00000 78 4PZ 0.00009 -0.00000 0.00077 0.00112 -0.00000 79 7 H 1S 0.00073 0.00126 0.00275 0.00448 -0.00521 80 2S 0.00108 0.00187 0.00300 0.00579 -0.00826 81 3S 0.00067 0.00115 0.00153 0.00257 -0.01561 82 4PX -0.00009 -0.00007 -0.00005 -0.00028 0.00000 83 4PY 0.00004 -0.00009 -0.00003 -0.00016 0.00005 84 4PZ -0.00004 -0.00008 0.00077 0.00112 0.00005 85 8 H 1S 0.00073 -0.00126 0.00275 0.00448 0.00521 86 2S 0.00108 -0.00187 0.00300 0.00579 0.00826 87 3S 0.00067 -0.00115 0.00153 0.00257 0.01561 88 4PX 0.00009 -0.00007 0.00005 0.00028 0.00000 89 4PY 0.00004 0.00009 -0.00003 -0.00016 -0.00005 90 4PZ -0.00004 0.00008 0.00077 0.00112 -0.00005 31 32 33 34 35 31 2PY 0.08602 32 2PZ -0.00000 0.08015 33 3S 0.00000 0.00017 0.39575 34 3PX -0.00000 0.00000 0.00000 0.15988 35 3PY 0.11726 0.00000 0.00000 -0.00000 0.15988 36 3PZ -0.00000 0.11618 0.01030 -0.00000 0.00000 37 4S -0.00000 -0.00559 0.23036 -0.00000 -0.00000 38 4PX 0.00000 0.00000 0.00000 0.10871 0.00000 39 4PY 0.07982 0.00000 -0.00000 -0.00000 0.10871 40 4PZ -0.00000 0.07783 -0.00213 0.00000 -0.00000 41 5S 0.00000 -0.02013 0.08447 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.01297 0.00000 43 5PY 0.00956 -0.00000 -0.00000 -0.00000 0.01297 44 5PZ 0.00000 0.00037 0.01722 0.00000 0.00000 45 6D 0 -0.00000 0.00569 0.00084 -0.00000 0.00000 46 6D+1 0.00000 -0.00000 -0.00000 -0.00500 -0.00000 47 6D-1 -0.00370 0.00000 0.00000 0.00000 -0.00500 48 6D+2 -0.00489 0.00000 0.00000 -0.00000 -0.00665 49 6D-2 0.00000 -0.00000 -0.00000 -0.00665 0.00000 50 7D 0 0.00000 0.00639 0.00301 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 -0.00375 0.00000 52 7D-1 -0.00286 -0.00000 -0.00000 -0.00000 -0.00375 53 7D+2 -0.00152 0.00000 0.00000 -0.00000 -0.00204 54 7D-2 0.00000 0.00000 0.00000 -0.00204 0.00000 55 3 H 1S 0.07209 -0.02570 0.07491 -0.00000 0.09817 56 2S 0.10591 -0.03548 0.09116 -0.00000 0.14421 57 3S 0.04694 -0.01289 -0.00329 0.00000 0.06367 58 4PX -0.00000 0.00000 -0.00000 0.00700 -0.00000 59 4PY -0.00683 0.00386 -0.01377 0.00000 -0.00931 60 4PZ 0.00491 0.00296 0.00549 -0.00000 0.00669 61 4 H 1S -0.03605 -0.02570 0.07491 0.08502 -0.04908 62 2S -0.05296 -0.03548 0.09116 0.12489 -0.07210 63 3S -0.02347 -0.01289 -0.00329 0.05514 -0.03184 64 4PX 0.00518 0.00334 -0.01192 -0.00523 0.00706 65 4PY 0.00214 -0.00193 0.00688 0.00706 0.00292 66 4PZ -0.00245 0.00296 0.00549 0.00579 -0.00334 67 5 H 1S -0.03605 -0.02570 0.07491 -0.08502 -0.04908 68 2S -0.05296 -0.03548 0.09116 -0.12489 -0.07210 69 3S -0.02347 -0.01289 -0.00329 -0.05514 -0.03184 70 4PX -0.00518 -0.00334 0.01192 -0.00523 -0.00706 71 4PY 0.00214 -0.00193 0.00688 -0.00706 0.00292 72 4PZ -0.00245 0.00296 0.00549 -0.00579 -0.00334 73 6 H 1S 0.00602 -0.00781 -0.01363 0.00000 0.00697 74 2S 0.00954 -0.01294 -0.02027 0.00000 0.01119 75 3S 0.01803 -0.01202 -0.00772 0.00000 0.02377 76 4PX -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 77 4PY 0.00003 -0.00071 -0.00172 0.00000 -0.00007 78 4PZ -0.00006 -0.00351 -0.00278 -0.00000 0.00001 79 7 H 1S -0.00301 -0.00781 -0.01363 -0.00604 -0.00349 80 2S -0.00477 -0.01294 -0.02027 -0.00969 -0.00559 81 3S -0.00901 -0.01202 -0.00772 -0.02059 -0.01189 82 4PX 0.00005 0.00062 0.00149 -0.00006 -0.00003 83 4PY -0.00005 0.00036 0.00086 -0.00003 -0.00003 84 4PZ 0.00003 -0.00351 -0.00278 -0.00001 -0.00000 85 8 H 1S -0.00301 -0.00781 -0.01363 0.00604 -0.00349 86 2S -0.00477 -0.01294 -0.02027 0.00969 -0.00559 87 3S -0.00901 -0.01202 -0.00772 0.02059 -0.01189 88 4PX -0.00005 -0.00062 -0.00149 -0.00006 0.00003 89 4PY -0.00005 0.00036 0.00086 0.00003 -0.00003 90 4PZ 0.00003 -0.00351 -0.00278 0.00001 -0.00000 36 37 38 39 40 36 3PZ 0.16870 37 4S -0.00219 0.13550 38 4PX 0.00000 -0.00000 0.07445 39 4PY 0.00000 -0.00000 0.00000 0.07445 40 4PZ 0.11275 -0.00640 0.00000 -0.00000 0.07592 41 5S -0.02718 0.05294 0.00000 0.00000 -0.01802 42 5PX 0.00000 0.00000 0.00909 0.00000 0.00000 43 5PY -0.00000 -0.00000 -0.00000 0.00909 -0.00000 44 5PZ 0.00091 0.01069 0.00000 0.00000 0.00095 45 6D 0 0.00827 0.00003 -0.00000 -0.00000 0.00545 46 6D+1 -0.00000 0.00000 -0.00363 0.00000 -0.00000 47 6D-1 0.00000 -0.00000 -0.00000 -0.00363 0.00000 48 6D+2 0.00000 0.00000 -0.00000 -0.00458 0.00000 49 6D-2 0.00000 0.00000 -0.00458 0.00000 0.00000 50 7D 0 0.00936 0.00124 0.00000 0.00000 0.00607 51 7D+1 0.00000 0.00000 -0.00321 0.00000 0.00000 52 7D-1 -0.00000 -0.00000 -0.00000 -0.00321 -0.00000 53 7D+2 0.00000 0.00000 -0.00000 -0.00157 0.00000 54 7D-2 0.00000 0.00000 -0.00157 0.00000 0.00000 55 3 H 1S -0.03533 0.04555 0.00000 0.06734 -0.02539 56 2S -0.04906 0.05588 0.00000 0.09897 -0.03496 57 3S -0.01878 -0.00126 0.00000 0.04479 -0.01264 58 4PX 0.00000 -0.00000 0.00477 -0.00000 0.00000 59 4PY 0.00522 -0.00839 -0.00000 -0.00635 0.00381 60 4PZ 0.00444 0.00303 0.00000 0.00456 0.00287 61 4 H 1S -0.03533 0.04555 0.05832 -0.03367 -0.02539 62 2S -0.04906 0.05588 0.08571 -0.04949 -0.03496 63 3S -0.01878 -0.00126 0.03879 -0.02239 -0.01264 64 4PX 0.00452 -0.00727 -0.00357 0.00481 0.00330 65 4PY -0.00261 0.00419 0.00481 0.00199 -0.00191 66 4PZ 0.00444 0.00303 0.00395 -0.00228 0.00287 67 5 H 1S -0.03533 0.04555 -0.05832 -0.03367 -0.02539 68 2S -0.04906 0.05588 -0.08571 -0.04949 -0.03496 69 3S -0.01878 -0.00126 -0.03879 -0.02239 -0.01264 70 4PX -0.00452 0.00727 -0.00357 -0.00481 -0.00330 71 4PY -0.00261 0.00419 -0.00481 0.00199 -0.00191 72 4PZ 0.00444 0.00303 -0.00395 -0.00228 0.00287 73 6 H 1S -0.01141 -0.00974 0.00000 0.01041 -0.01007 74 2S -0.01893 -0.01385 0.00000 0.01595 -0.01568 75 3S -0.01761 -0.00385 0.00000 0.01988 -0.01188 76 4PX -0.00000 -0.00000 -0.00041 0.00000 -0.00000 77 4PY -0.00102 -0.00137 0.00000 0.00049 -0.00113 78 4PZ -0.00517 -0.00132 -0.00000 -0.00038 -0.00333 79 7 H 1S -0.01141 -0.00974 -0.00902 -0.00521 -0.01007 80 2S -0.01893 -0.01385 -0.01381 -0.00797 -0.01568 81 3S -0.01761 -0.00385 -0.01722 -0.00994 -0.01188 82 4PX 0.00089 0.00119 0.00026 0.00039 0.00098 83 4PY 0.00051 0.00069 0.00039 -0.00019 0.00056 84 4PZ -0.00517 -0.00132 0.00033 0.00019 -0.00333 85 8 H 1S -0.01141 -0.00974 0.00902 -0.00521 -0.01007 86 2S -0.01893 -0.01385 0.01381 -0.00797 -0.01568 87 3S -0.01761 -0.00385 0.01722 -0.00994 -0.01188 88 4PX -0.00089 -0.00119 0.00026 -0.00039 -0.00098 89 4PY 0.00051 0.00069 -0.00039 -0.00019 0.00056 90 4PZ -0.00517 -0.00132 -0.00033 0.00019 -0.00333 41 42 43 44 45 41 5S 0.03601 42 5PX 0.00000 0.00119 43 5PY 0.00000 0.00000 0.00119 44 5PZ 0.00796 0.00000 0.00000 0.00225 45 6D 0 -0.00167 0.00000 -0.00000 -0.00008 0.00042 46 6D+1 0.00000 -0.00052 0.00000 -0.00000 0.00000 47 6D-1 -0.00000 -0.00000 -0.00052 -0.00000 0.00000 48 6D+2 0.00000 -0.00000 -0.00057 -0.00000 0.00000 49 6D-2 -0.00000 -0.00057 0.00000 0.00000 -0.00000 50 7D 0 -0.00174 -0.00000 0.00000 -0.00011 0.00049 51 7D+1 0.00000 -0.00064 0.00000 0.00000 -0.00000 52 7D-1 0.00000 -0.00000 -0.00064 0.00000 -0.00000 53 7D+2 0.00000 -0.00000 -0.00026 0.00000 0.00000 54 7D-2 0.00000 -0.00026 0.00000 0.00000 -0.00000 55 3 H 1S 0.02248 0.00000 0.00826 0.00313 -0.00166 56 2S 0.02850 0.00000 0.01216 0.00379 -0.00232 57 3S 0.00165 0.00000 0.00592 -0.00049 -0.00090 58 4PX -0.00000 0.00057 -0.00000 -0.00000 0.00000 59 4PY -0.00396 -0.00000 -0.00076 -0.00058 0.00024 60 4PZ 0.00054 0.00000 0.00055 0.00029 0.00022 61 4 H 1S 0.02248 0.00715 -0.00413 0.00313 -0.00166 62 2S 0.02850 0.01053 -0.00608 0.00379 -0.00232 63 3S 0.00165 0.00512 -0.00296 -0.00049 -0.00090 64 4PX -0.00343 -0.00043 0.00058 -0.00051 0.00021 65 4PY 0.00198 0.00058 0.00024 0.00029 -0.00012 66 4PZ 0.00054 0.00048 -0.00027 0.00029 0.00022 67 5 H 1S 0.02248 -0.00715 -0.00413 0.00313 -0.00166 68 2S 0.02850 -0.01053 -0.00608 0.00379 -0.00232 69 3S 0.00165 -0.00512 -0.00296 -0.00049 -0.00090 70 4PX 0.00343 -0.00043 -0.00058 0.00051 -0.00021 71 4PY 0.00198 -0.00058 0.00024 0.00029 -0.00012 72 4PZ 0.00054 -0.00048 -0.00027 0.00029 0.00022 73 6 H 1S -0.01725 0.00000 0.00342 -0.00625 -0.00003 74 2S -0.02165 0.00000 0.00510 -0.00804 -0.00027 75 3S -0.00016 0.00000 0.00380 -0.00092 -0.00082 76 4PX -0.00000 -0.00020 0.00000 -0.00000 -0.00000 77 4PY -0.00308 0.00000 0.00026 -0.00107 0.00004 78 4PZ 0.00070 -0.00000 -0.00019 0.00001 -0.00027 79 7 H 1S -0.01725 -0.00296 -0.00171 -0.00625 -0.00003 80 2S -0.02165 -0.00442 -0.00255 -0.00804 -0.00027 81 3S -0.00016 -0.00329 -0.00190 -0.00092 -0.00082 82 4PX 0.00266 0.00015 0.00020 0.00093 -0.00004 83 4PY 0.00154 0.00020 -0.00009 0.00054 -0.00002 84 4PZ 0.00070 0.00017 0.00010 0.00001 -0.00027 85 8 H 1S -0.01725 0.00296 -0.00171 -0.00625 -0.00003 86 2S -0.02165 0.00442 -0.00255 -0.00804 -0.00027 87 3S -0.00016 0.00329 -0.00190 -0.00092 -0.00082 88 4PX -0.00266 0.00015 -0.00020 -0.00093 0.00004 89 4PY 0.00154 -0.00020 -0.00009 0.00054 -0.00002 90 4PZ 0.00070 -0.00017 0.00010 0.00001 -0.00027 46 47 48 49 50 46 6D+1 0.00025 47 6D-1 0.00000 0.00025 48 6D+2 0.00000 0.00023 0.00028 49 6D-2 0.00023 -0.00000 0.00000 0.00028 50 7D 0 0.00000 0.00000 -0.00000 -0.00000 0.00059 51 7D+1 0.00040 -0.00000 -0.00000 0.00022 0.00000 52 7D-1 0.00000 0.00040 0.00022 0.00000 0.00000 53 7D+2 0.00000 0.00014 0.00010 0.00000 0.00000 54 7D-2 0.00014 -0.00000 -0.00000 0.00010 -0.00000 55 3 H 1S -0.00000 -0.00332 -0.00414 0.00000 -0.00147 56 2S 0.00000 -0.00491 -0.00609 0.00000 -0.00210 57 3S -0.00000 -0.00263 -0.00280 -0.00000 -0.00101 58 4PX -0.00022 0.00000 0.00000 -0.00029 0.00000 59 4PY -0.00000 0.00030 0.00039 -0.00000 0.00019 60 4PZ -0.00000 -0.00021 -0.00028 0.00000 0.00028 61 4 H 1S -0.00288 0.00166 0.00207 -0.00359 -0.00147 62 2S -0.00425 0.00245 0.00305 -0.00528 -0.00210 63 3S -0.00228 0.00132 0.00140 -0.00243 -0.00101 64 4PX 0.00017 -0.00023 -0.00030 0.00022 0.00017 65 4PY -0.00023 -0.00009 -0.00012 -0.00030 -0.00010 66 4PZ -0.00019 0.00011 0.00014 -0.00024 0.00028 67 5 H 1S 0.00288 0.00166 0.00207 0.00359 -0.00147 68 2S 0.00425 0.00245 0.00305 0.00528 -0.00210 69 3S 0.00228 0.00132 0.00140 0.00243 -0.00101 70 4PX 0.00017 0.00023 0.00030 0.00022 -0.00017 71 4PY 0.00023 -0.00009 -0.00012 0.00030 -0.00010 72 4PZ 0.00019 0.00011 0.00014 0.00024 0.00028 73 6 H 1S -0.00000 -0.00266 -0.00087 0.00000 0.00031 74 2S -0.00000 -0.00394 -0.00131 0.00000 0.00014 75 3S -0.00000 -0.00234 -0.00137 0.00000 -0.00093 76 4PX 0.00017 -0.00000 0.00000 0.00004 -0.00000 77 4PY 0.00000 -0.00023 -0.00005 0.00000 0.00012 78 4PZ 0.00000 0.00017 0.00004 0.00000 -0.00033 79 7 H 1S 0.00230 0.00133 0.00043 0.00075 0.00031 80 2S 0.00341 0.00197 0.00066 0.00113 0.00014 81 3S 0.00203 0.00117 0.00068 0.00118 -0.00093 82 4PX -0.00013 -0.00017 -0.00004 -0.00003 -0.00010 83 4PY -0.00017 0.00007 0.00002 -0.00004 -0.00006 84 4PZ -0.00014 -0.00008 -0.00002 -0.00003 -0.00033 85 8 H 1S -0.00230 0.00133 0.00043 -0.00075 0.00031 86 2S -0.00341 0.00197 0.00066 -0.00113 0.00014 87 3S -0.00203 0.00117 0.00068 -0.00118 -0.00093 88 4PX -0.00013 0.00017 0.00004 -0.00003 0.00010 89 4PY 0.00017 0.00007 0.00002 0.00004 -0.00006 90 4PZ 0.00014 -0.00008 -0.00002 0.00003 -0.00033 51 52 53 54 55 51 7D+1 0.00091 52 7D-1 0.00000 0.00091 53 7D+2 -0.00000 0.00028 0.00009 54 7D-2 0.00028 0.00000 -0.00000 0.00009 55 3 H 1S 0.00000 -0.00303 -0.00145 0.00000 0.08339 56 2S 0.00000 -0.00452 -0.00216 0.00000 0.11827 57 3S 0.00000 -0.00335 -0.00133 0.00000 0.04424 58 4PX -0.00018 -0.00000 -0.00000 -0.00009 -0.00000 59 4PY -0.00000 0.00023 0.00012 -0.00000 -0.00960 60 4PZ 0.00000 -0.00017 -0.00009 0.00000 0.00421 61 4 H 1S -0.00263 0.00152 0.00073 -0.00126 -0.00800 62 2S -0.00392 0.00226 0.00108 -0.00187 -0.01606 63 3S -0.00290 0.00167 0.00067 -0.00115 -0.01688 64 4PX 0.00013 -0.00018 -0.00009 0.00007 0.00100 65 4PY -0.00018 -0.00008 -0.00004 -0.00009 0.00373 66 4PZ -0.00015 0.00009 0.00004 -0.00008 -0.00197 67 5 H 1S 0.00263 0.00152 0.00073 0.00126 -0.00800 68 2S 0.00392 0.00226 0.00108 0.00187 -0.01606 69 3S 0.00290 0.00167 0.00067 0.00115 -0.01688 70 4PX 0.00013 0.00018 0.00009 0.00007 -0.00100 71 4PY 0.00018 -0.00008 -0.00004 0.00009 0.00373 72 4PZ 0.00015 0.00009 0.00004 0.00008 -0.00197 73 6 H 1S 0.00000 -0.00722 -0.00207 -0.00000 0.01058 74 2S 0.00000 -0.01062 -0.00305 -0.00000 0.01654 75 3S -0.00000 -0.00518 -0.00160 -0.00000 0.02111 76 4PX 0.00050 -0.00000 -0.00000 0.00014 -0.00000 77 4PY 0.00000 -0.00067 -0.00019 -0.00000 0.00047 78 4PZ -0.00000 0.00048 0.00013 0.00000 0.00017 79 7 H 1S 0.00625 0.00361 0.00104 0.00179 -0.00526 80 2S 0.00920 0.00531 0.00153 0.00264 -0.00761 81 3S 0.00448 0.00259 0.00080 0.00139 -0.00695 82 4PX -0.00037 -0.00051 -0.00014 -0.00010 0.00050 83 4PY -0.00051 0.00021 0.00006 -0.00014 -0.00016 84 4PZ -0.00042 -0.00024 -0.00007 -0.00012 0.00081 85 8 H 1S -0.00625 0.00361 0.00104 -0.00179 -0.00526 86 2S -0.00920 0.00531 0.00153 -0.00264 -0.00761 87 3S -0.00448 0.00259 0.00080 -0.00139 -0.00695 88 4PX -0.00037 0.00051 0.00014 -0.00010 -0.00050 89 4PY 0.00051 0.00021 0.00006 0.00014 -0.00016 90 4PZ 0.00042 -0.00024 -0.00007 0.00012 0.00081 56 57 58 59 60 56 2S 0.16854 57 3S 0.06490 0.03172 58 4PX -0.00000 0.00000 0.00031 59 4PY -0.01335 -0.00423 0.00000 0.00122 60 4PZ 0.00602 0.00216 -0.00000 -0.00044 0.00047 61 4 H 1S -0.01606 -0.01688 0.00373 -0.00100 -0.00197 62 2S -0.02895 -0.02511 0.00549 -0.00072 -0.00306 63 3S -0.02511 -0.01259 0.00245 0.00139 -0.00188 64 4PX 0.00212 0.00242 -0.00023 0.00018 0.00025 65 4PY 0.00511 0.00143 0.00031 -0.00051 0.00015 66 4PZ -0.00306 -0.00188 0.00025 0.00014 0.00005 67 5 H 1S -0.01606 -0.01688 -0.00373 -0.00100 -0.00197 68 2S -0.02895 -0.02511 -0.00549 -0.00072 -0.00306 69 3S -0.02511 -0.01259 -0.00245 0.00139 -0.00188 70 4PX -0.00212 -0.00242 -0.00023 -0.00018 -0.00025 71 4PY 0.00511 0.00143 -0.00031 -0.00051 0.00015 72 4PZ -0.00306 -0.00188 -0.00025 0.00014 0.00005 73 6 H 1S 0.01654 0.02111 0.00000 -0.00047 -0.00017 74 2S 0.02574 0.03142 0.00000 -0.00081 -0.00025 75 3S 0.03142 0.02200 0.00000 -0.00179 0.00052 76 4PX -0.00000 -0.00000 -0.00001 0.00000 -0.00000 77 4PY 0.00081 0.00179 0.00000 0.00001 -0.00006 78 4PZ 0.00025 -0.00052 -0.00000 -0.00006 -0.00017 79 7 H 1S -0.00761 -0.00695 -0.00039 0.00035 -0.00081 80 2S -0.01101 -0.01038 -0.00061 0.00048 -0.00124 81 3S -0.01038 -0.00785 -0.00099 0.00043 -0.00110 82 4PX 0.00072 0.00086 0.00001 -0.00003 0.00007 83 4PY -0.00029 -0.00064 0.00001 -0.00000 0.00003 84 4PZ 0.00124 0.00110 0.00001 -0.00007 -0.00016 85 8 H 1S -0.00761 -0.00695 0.00039 0.00035 -0.00081 86 2S -0.01101 -0.01038 0.00061 0.00048 -0.00124 87 3S -0.01038 -0.00785 0.00099 0.00043 -0.00110 88 4PX -0.00072 -0.00086 0.00001 0.00003 -0.00007 89 4PY -0.00029 -0.00064 -0.00001 -0.00000 0.00003 90 4PZ 0.00124 0.00110 -0.00001 -0.00007 -0.00016 61 62 63 64 65 61 4 H 1S 0.08339 62 2S 0.11827 0.16854 63 3S 0.04424 0.06490 0.03172 64 4PX -0.00831 -0.01156 -0.00367 0.00099 65 4PY 0.00480 0.00668 0.00212 -0.00040 0.00054 66 4PZ 0.00421 0.00602 0.00216 -0.00038 0.00022 67 5 H 1S -0.00800 -0.01606 -0.01688 -0.00273 -0.00273 68 2S -0.01606 -0.02895 -0.02511 -0.00336 -0.00439 69 3S -0.01688 -0.02511 -0.01259 -0.00002 -0.00281 70 4PX 0.00273 0.00336 0.00002 -0.00065 -0.00007 71 4PY -0.00273 -0.00439 -0.00281 0.00007 -0.00009 72 4PZ -0.00197 -0.00306 -0.00188 -0.00000 -0.00029 73 6 H 1S -0.00526 -0.00761 -0.00695 0.00050 0.00016 74 2S -0.00761 -0.01101 -0.01038 0.00072 0.00029 75 3S -0.00695 -0.01038 -0.00785 0.00086 0.00064 76 4PX -0.00039 -0.00061 -0.00099 0.00001 -0.00001 77 4PY -0.00035 -0.00048 -0.00043 0.00003 -0.00000 78 4PZ 0.00081 0.00124 0.00110 -0.00007 0.00003 79 7 H 1S -0.00526 -0.00761 -0.00695 0.00011 -0.00052 80 2S -0.00761 -0.01101 -0.01038 0.00011 -0.00077 81 3S -0.00695 -0.01038 -0.00785 -0.00012 -0.00107 82 4PX 0.00011 0.00011 -0.00012 -0.00001 0.00002 83 4PY 0.00052 0.00077 0.00107 -0.00002 0.00001 84 4PZ 0.00081 0.00124 0.00110 -0.00006 0.00004 85 8 H 1S 0.01058 0.01654 0.02111 -0.00041 0.00023 86 2S 0.01654 0.02574 0.03142 -0.00070 0.00040 87 3S 0.02111 0.03142 0.02200 -0.00155 0.00089 88 4PX 0.00041 0.00070 0.00155 0.00001 -0.00001 89 4PY -0.00023 -0.00040 -0.00089 -0.00001 -0.00001 90 4PZ 0.00017 0.00025 -0.00052 -0.00005 0.00003 66 67 68 69 70 66 4PZ 0.00047 67 5 H 1S -0.00197 0.08339 68 2S -0.00306 0.11827 0.16854 69 3S -0.00188 0.04424 0.06490 0.03172 70 4PX 0.00000 0.00831 0.01156 0.00367 0.00099 71 4PY -0.00029 0.00480 0.00668 0.00212 0.00040 72 4PZ 0.00005 0.00421 0.00602 0.00216 0.00038 73 6 H 1S -0.00081 -0.00526 -0.00761 -0.00695 -0.00050 74 2S -0.00124 -0.00761 -0.01101 -0.01038 -0.00072 75 3S -0.00110 -0.00695 -0.01038 -0.00785 -0.00086 76 4PX -0.00001 0.00039 0.00061 0.00099 0.00001 77 4PY -0.00007 -0.00035 -0.00048 -0.00043 -0.00003 78 4PZ -0.00016 0.00081 0.00124 0.00110 0.00007 79 7 H 1S -0.00081 0.01058 0.01654 0.02111 0.00041 80 2S -0.00124 0.01654 0.02574 0.03142 0.00070 81 3S -0.00110 0.02111 0.03142 0.02200 0.00155 82 4PX 0.00006 -0.00041 -0.00070 -0.00155 0.00001 83 4PY 0.00004 -0.00023 -0.00040 -0.00089 0.00001 84 4PZ -0.00016 0.00017 0.00025 -0.00052 0.00005 85 8 H 1S -0.00017 -0.00526 -0.00761 -0.00695 -0.00011 86 2S -0.00025 -0.00761 -0.01101 -0.01038 -0.00011 87 3S 0.00052 -0.00695 -0.01038 -0.00785 0.00012 88 4PX -0.00005 -0.00011 -0.00011 0.00012 -0.00001 89 4PY 0.00003 0.00052 0.00077 0.00107 0.00002 90 4PZ -0.00017 0.00081 0.00124 0.00110 0.00006 71 72 73 74 75 71 4PY 0.00054 72 4PZ 0.00022 0.00047 73 6 H 1S 0.00016 -0.00081 0.08339 74 2S 0.00029 -0.00124 0.11827 0.16854 75 3S 0.00064 -0.00110 0.04424 0.06490 0.03172 76 4PX 0.00001 0.00001 0.00000 0.00000 -0.00000 77 4PY -0.00000 -0.00007 0.00960 0.01335 0.00423 78 4PZ 0.00003 -0.00016 -0.00421 -0.00602 -0.00216 79 7 H 1S 0.00023 -0.00017 -0.00800 -0.01606 -0.01688 80 2S 0.00040 -0.00025 -0.01606 -0.02895 -0.02511 81 3S 0.00089 0.00052 -0.01688 -0.02511 -0.01259 82 4PX 0.00001 0.00005 0.00100 0.00212 0.00242 83 4PY -0.00001 0.00003 -0.00373 -0.00511 -0.00143 84 4PZ 0.00003 -0.00017 0.00197 0.00306 0.00188 85 8 H 1S -0.00052 -0.00081 -0.00800 -0.01606 -0.01688 86 2S -0.00077 -0.00124 -0.01606 -0.02895 -0.02511 87 3S -0.00107 -0.00110 -0.01688 -0.02511 -0.01259 88 4PX -0.00002 -0.00006 -0.00100 -0.00212 -0.00242 89 4PY 0.00001 0.00004 -0.00373 -0.00511 -0.00143 90 4PZ 0.00004 -0.00016 0.00197 0.00306 0.00188 76 77 78 79 80 76 4PX 0.00031 77 4PY 0.00000 0.00122 78 4PZ -0.00000 -0.00044 0.00047 79 7 H 1S 0.00373 0.00100 0.00197 0.08339 80 2S 0.00549 0.00072 0.00306 0.11827 0.16854 81 3S 0.00245 -0.00139 0.00188 0.04424 0.06490 82 4PX -0.00023 -0.00018 -0.00025 -0.00831 -0.01156 83 4PY -0.00031 -0.00051 0.00015 -0.00480 -0.00668 84 4PZ -0.00025 0.00014 0.00005 -0.00421 -0.00602 85 8 H 1S -0.00373 0.00100 0.00197 -0.00800 -0.01606 86 2S -0.00549 0.00072 0.00306 -0.01606 -0.02895 87 3S -0.00245 -0.00139 0.00188 -0.01688 -0.02511 88 4PX -0.00023 0.00018 0.00025 0.00273 0.00336 89 4PY 0.00031 -0.00051 0.00015 0.00273 0.00439 90 4PZ 0.00025 0.00014 0.00005 0.00197 0.00306 81 82 83 84 85 81 3S 0.03172 82 4PX -0.00367 0.00099 83 4PY -0.00212 0.00040 0.00054 84 4PZ -0.00216 0.00038 0.00022 0.00047 85 8 H 1S -0.01688 -0.00273 0.00273 0.00197 0.08339 86 2S -0.02511 -0.00336 0.00439 0.00306 0.11827 87 3S -0.01259 -0.00002 0.00281 0.00188 0.04424 88 4PX 0.00002 -0.00065 0.00007 -0.00000 0.00831 89 4PY 0.00281 -0.00007 -0.00009 -0.00029 -0.00480 90 4PZ 0.00188 0.00000 -0.00029 0.00005 -0.00421 86 87 88 89 90 86 2S 0.16854 87 3S 0.06490 0.03172 88 4PX 0.01156 0.00367 0.00099 89 4PY -0.00668 -0.00212 -0.00040 0.00054 90 4PZ -0.00602 -0.00216 -0.00038 0.00022 0.00047 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 0.65766 2 2S 0.49049 0.48623 3 2PX 0.00000 0.00000 0.08602 4 2PY 0.00000 0.00000 0.00000 0.08602 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.08015 6 3S -0.02461 -0.05532 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07377 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07377 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07309 10 4S -0.01004 -0.01776 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.01758 -0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.01758 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.01714 14 5S -0.00202 -0.00317 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00055 -0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00055 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00000 -0.00001 29 2S 0.00000 -0.00000 0.00000 0.00000 -0.00001 30 2PX 0.00000 0.00000 0.00000 -0.00000 0.00000 31 2PY 0.00000 0.00000 -0.00000 0.00000 0.00000 32 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00114 33 3S -0.00011 -0.00019 0.00000 0.00000 0.00411 34 3PX 0.00000 0.00000 0.00007 0.00000 0.00000 35 3PY 0.00000 0.00000 -0.00000 0.00007 0.00000 36 3PZ -0.00086 -0.00150 0.00000 0.00000 0.01443 37 4S 0.00002 -0.00013 0.00000 0.00000 0.00308 38 4PX 0.00000 0.00000 -0.00037 -0.00000 0.00000 39 4PY 0.00000 0.00000 -0.00000 -0.00037 0.00000 40 4PZ -0.00136 -0.00259 0.00000 0.00000 0.00581 41 5S 0.00109 0.00176 0.00000 0.00000 0.00028 42 5PX 0.00000 0.00000 -0.00013 0.00000 0.00000 43 5PY 0.00000 0.00000 -0.00000 -0.00013 0.00000 44 5PZ 0.00037 0.00060 0.00000 0.00000 -0.00009 45 6D 0 -0.00001 -0.00001 0.00000 0.00000 0.00025 46 6D+1 0.00000 0.00000 0.00003 -0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00003 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 -0.00048 -0.00075 0.00000 0.00000 0.00093 51 7D+1 0.00000 0.00000 0.00116 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00116 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 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 56 2S 0.00001 0.00001 -0.00000 -0.00005 -0.00013 57 3S 0.00003 0.00007 0.00000 -0.00033 -0.00042 58 4PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 59 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 60 4PZ -0.00000 -0.00000 0.00000 -0.00000 0.00001 61 4 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 62 2S 0.00001 0.00001 -0.00004 -0.00001 -0.00013 63 3S 0.00003 0.00007 -0.00025 -0.00008 -0.00042 64 4PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 65 4PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 66 4PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00001 67 5 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 68 2S 0.00001 0.00001 -0.00004 -0.00001 -0.00013 69 3S 0.00003 0.00007 -0.00025 -0.00008 -0.00042 70 4PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 71 4PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 72 4PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00001 73 6 H 1S -0.00021 -0.00030 -0.00000 0.00707 0.00099 74 2S -0.00200 -0.00342 0.00000 0.01727 0.00226 75 3S 0.00037 0.00042 -0.00000 0.00291 0.00031 76 4PX 0.00000 0.00000 0.00047 -0.00000 -0.00000 77 4PY -0.00047 -0.00070 0.00000 0.00172 0.00052 78 4PZ -0.00007 -0.00010 0.00000 0.00066 0.00012 79 7 H 1S -0.00021 -0.00030 0.00530 0.00177 0.00099 80 2S -0.00200 -0.00342 0.01295 0.00432 0.00226 81 3S 0.00037 0.00042 0.00219 0.00073 0.00031 82 4PX -0.00035 -0.00053 0.00064 0.00077 0.00039 83 4PY -0.00012 -0.00018 0.00077 0.00001 0.00013 84 4PZ -0.00007 -0.00010 0.00050 0.00017 0.00012 85 8 H 1S -0.00021 -0.00030 0.00530 0.00177 0.00099 86 2S -0.00200 -0.00342 0.01295 0.00432 0.00226 87 3S 0.00037 0.00042 0.00219 0.00073 0.00031 88 4PX -0.00035 -0.00053 0.00064 0.00077 0.00039 89 4PY -0.00012 -0.00018 0.00077 0.00001 0.00013 90 4PZ -0.00007 -0.00010 0.00050 0.00017 0.00012 6 7 8 9 10 6 3S 0.39575 7 3PX 0.00000 0.15988 8 3PY 0.00000 -0.00000 0.15988 9 3PZ 0.00000 0.00000 0.00000 0.16870 10 4S 0.17846 0.00000 0.00000 0.00000 0.13550 11 4PX 0.00000 0.07104 -0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00000 0.07104 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.07368 0.00000 14 5S 0.03464 0.00000 0.00000 0.00000 0.04100 15 5PX 0.00000 0.00294 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00294 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00021 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 -0.00011 0.00000 0.00000 -0.00086 0.00002 29 2S -0.00019 0.00000 0.00000 -0.00150 -0.00013 30 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 31 2PY 0.00000 -0.00000 0.00007 0.00000 0.00000 32 2PZ 0.00411 0.00000 0.00000 0.01443 0.00308 33 3S 0.00610 0.00000 0.00000 0.02797 0.00386 34 3PX 0.00000 0.00070 -0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00070 0.00000 0.00000 36 3PZ 0.02797 0.00000 0.00000 0.05780 0.01606 37 4S 0.00386 0.00000 0.00000 0.01606 -0.00055 38 4PX 0.00000 -0.00145 -0.00000 0.00000 0.00000 39 4PY 0.00000 -0.00000 -0.00145 0.00000 0.00000 40 4PZ 0.03011 0.00000 0.00000 0.02149 0.01878 41 5S -0.02103 0.00000 0.00000 0.00148 -0.02649 42 5PX 0.00000 -0.00068 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 -0.00068 0.00000 0.00000 44 5PZ -0.00640 0.00000 0.00000 -0.00058 -0.00678 45 6D 0 0.00063 0.00000 0.00000 0.00108 0.00017 46 6D+1 0.00000 0.00028 -0.00000 0.00000 0.00000 47 6D-1 0.00000 -0.00000 0.00028 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 0.00440 0.00000 0.00000 0.00191 0.00134 51 7D+1 0.00000 0.00429 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00429 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 H 1S -0.00003 0.00000 -0.00003 -0.00010 -0.00050 56 2S -0.00073 -0.00000 -0.00043 -0.00138 -0.00223 57 3S -0.00122 -0.00000 -0.00176 -0.00246 -0.00136 58 4PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 59 4PY -0.00001 -0.00000 0.00000 -0.00003 -0.00006 60 4PZ 0.00005 0.00000 0.00000 0.00023 0.00011 61 4 H 1S -0.00003 -0.00002 -0.00001 -0.00010 -0.00050 62 2S -0.00073 -0.00032 -0.00011 -0.00138 -0.00223 63 3S -0.00122 -0.00132 -0.00044 -0.00246 -0.00136 64 4PX -0.00001 0.00000 0.00000 -0.00002 -0.00004 65 4PY -0.00000 0.00000 -0.00000 -0.00001 -0.00001 66 4PZ 0.00005 0.00000 0.00000 0.00023 0.00011 67 5 H 1S -0.00003 -0.00002 -0.00001 -0.00010 -0.00050 68 2S -0.00073 -0.00032 -0.00011 -0.00138 -0.00223 69 3S -0.00122 -0.00132 -0.00044 -0.00246 -0.00136 70 4PX -0.00001 0.00000 0.00000 -0.00002 -0.00004 71 4PY -0.00000 0.00000 -0.00000 -0.00001 -0.00001 72 4PZ 0.00005 0.00000 0.00000 0.00023 0.00011 73 6 H 1S 0.01392 0.00000 0.03511 0.00494 0.01210 74 2S 0.03862 0.00000 0.06578 0.00875 0.03232 75 3S -0.00152 -0.00000 0.01379 0.00159 -0.00095 76 4PX -0.00000 0.00188 -0.00000 -0.00000 -0.00000 77 4PY 0.00495 0.00000 0.00294 0.00119 0.00171 78 4PZ 0.00077 0.00000 0.00153 0.00080 0.00024 79 7 H 1S 0.01392 0.02633 0.00878 0.00494 0.01210 80 2S 0.03862 0.04933 0.01644 0.00875 0.03232 81 3S -0.00152 0.01034 0.00345 0.00159 -0.00095 82 4PX 0.00371 0.00089 0.00179 0.00090 0.00128 83 4PY 0.00124 0.00179 0.00036 0.00030 0.00043 84 4PZ 0.00077 0.00115 0.00038 0.00080 0.00024 85 8 H 1S 0.01392 0.02633 0.00878 0.00494 0.01210 86 2S 0.03862 0.04933 0.01644 0.00875 0.03232 87 3S -0.00152 0.01034 0.00345 0.00159 -0.00095 88 4PX 0.00371 0.00089 0.00179 0.00090 0.00128 89 4PY 0.00124 0.00179 0.00036 0.00030 0.00043 90 4PZ 0.00077 0.00115 0.00038 0.00080 0.00024 11 12 13 14 15 11 4PX 0.07445 12 4PY 0.00000 0.07445 13 4PZ 0.00000 0.00000 0.07592 14 5S 0.00000 0.00000 0.00000 0.03601 15 5PX 0.00594 -0.00000 0.00000 0.00000 0.00119 16 5PY -0.00000 0.00594 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00062 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 0.00000 0.00000 -0.00136 0.00109 0.00000 29 2S 0.00000 0.00000 -0.00259 0.00176 0.00000 30 2PX -0.00037 0.00000 0.00000 0.00000 -0.00013 31 2PY 0.00000 -0.00037 0.00000 0.00000 -0.00000 32 2PZ 0.00000 0.00000 0.00581 0.00028 0.00000 33 3S 0.00000 0.00000 0.03011 -0.02103 0.00000 34 3PX -0.00145 -0.00000 0.00000 0.00000 -0.00068 35 3PY -0.00000 -0.00145 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.02149 0.00148 0.00000 37 4S 0.00000 0.00000 0.01878 -0.02649 0.00000 38 4PX -0.00551 -0.00000 0.00000 0.00000 -0.00178 39 4PY 0.00000 -0.00551 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00767 0.00269 0.00000 41 5S 0.00000 0.00000 0.00269 -0.02896 0.00000 42 5PX -0.00178 -0.00000 0.00000 0.00000 -0.00060 43 5PY 0.00000 -0.00178 0.00000 0.00000 -0.00000 44 5PZ 0.00000 0.00000 -0.00158 -0.00439 0.00000 45 6D 0 0.00000 0.00000 0.00003 0.00001 0.00000 46 6D+1 0.00019 -0.00000 0.00000 0.00000 0.00001 47 6D-1 -0.00000 0.00019 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 -0.00036 0.00005 0.00000 51 7D+1 0.00297 -0.00000 0.00000 0.00000 0.00010 52 7D-1 -0.00000 0.00297 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 H 1S 0.00000 -0.00070 -0.00127 -0.00178 0.00000 56 2S 0.00000 -0.00261 -0.00486 -0.00585 -0.00000 57 3S -0.00000 -0.00425 -0.00481 -0.00009 -0.00000 58 4PX -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 59 4PY 0.00000 0.00000 -0.00011 -0.00009 -0.00000 60 4PZ 0.00000 -0.00004 0.00044 -0.00004 0.00000 61 4 H 1S -0.00052 -0.00017 -0.00127 -0.00178 -0.00021 62 2S -0.00196 -0.00065 -0.00486 -0.00585 -0.00073 63 3S -0.00319 -0.00106 -0.00481 -0.00009 -0.00084 64 4PX 0.00001 -0.00001 -0.00009 -0.00006 0.00001 65 4PY -0.00001 -0.00001 -0.00003 -0.00002 -0.00000 66 4PZ -0.00003 -0.00001 0.00044 -0.00004 -0.00001 67 5 H 1S -0.00052 -0.00017 -0.00127 -0.00178 -0.00021 68 2S -0.00196 -0.00065 -0.00486 -0.00585 -0.00073 69 3S -0.00319 -0.00106 -0.00481 -0.00009 -0.00084 70 4PX 0.00001 -0.00001 -0.00009 -0.00006 0.00001 71 4PY -0.00001 -0.00001 -0.00003 -0.00002 -0.00000 72 4PZ -0.00003 -0.00001 0.00044 -0.00004 -0.00001 73 6 H 1S -0.00000 0.02349 0.00346 0.00396 -0.00000 74 2S -0.00000 0.05806 0.00802 0.01256 -0.00000 75 3S -0.00000 0.02056 0.00227 0.00127 -0.00000 76 4PX 0.00133 -0.00000 -0.00000 -0.00000 0.00007 77 4PY -0.00000 -0.00017 0.00037 0.00019 -0.00000 78 4PZ -0.00000 0.00045 0.00069 0.00001 -0.00000 79 7 H 1S 0.01762 0.00587 0.00346 0.00396 0.00085 80 2S 0.04355 0.01452 0.00802 0.01256 0.00285 81 3S 0.01542 0.00514 0.00227 0.00127 0.00192 82 4PX -0.00032 0.00052 0.00028 0.00014 -0.00004 83 4PY 0.00052 0.00043 0.00009 0.00005 0.00001 84 4PZ 0.00034 0.00011 0.00069 0.00001 0.00001 85 8 H 1S 0.01762 0.00587 0.00346 0.00396 0.00085 86 2S 0.04355 0.01452 0.00802 0.01256 0.00285 87 3S 0.01542 0.00514 0.00227 0.00127 0.00192 88 4PX -0.00032 0.00052 0.00028 0.00014 -0.00004 89 4PY 0.00052 0.00043 0.00009 0.00005 0.00001 90 4PZ 0.00034 0.00011 0.00069 0.00001 0.00001 16 17 18 19 20 16 5PY 0.00119 17 5PZ 0.00000 0.00225 18 6D 0 0.00000 0.00000 0.00042 19 6D+1 0.00000 0.00000 0.00000 0.00025 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00025 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 0.00022 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00018 -0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00018 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 0.00037 -0.00001 0.00000 0.00000 29 2S 0.00000 0.00060 -0.00001 0.00000 0.00000 30 2PX -0.00000 0.00000 0.00000 0.00003 -0.00000 31 2PY -0.00013 0.00000 0.00000 0.00000 0.00003 32 2PZ 0.00000 -0.00009 0.00025 0.00000 0.00000 33 3S 0.00000 -0.00640 0.00063 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00028 -0.00000 35 3PY -0.00068 0.00000 0.00000 0.00000 0.00028 36 3PZ 0.00000 -0.00058 0.00108 0.00000 0.00000 37 4S 0.00000 -0.00678 0.00017 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00019 0.00000 39 4PY -0.00178 0.00000 0.00000 -0.00000 0.00019 40 4PZ 0.00000 -0.00158 0.00003 0.00000 0.00000 41 5S 0.00000 -0.00439 0.00001 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00001 -0.00000 43 5PY -0.00060 0.00000 0.00000 0.00000 0.00001 44 5PZ 0.00000 0.00089 -0.00001 0.00000 0.00000 45 6D 0 0.00000 -0.00001 0.00004 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 47 6D-1 0.00001 0.00000 0.00000 -0.00000 -0.00001 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 -0.00005 0.00003 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 -0.00008 -0.00000 52 7D-1 0.00010 0.00000 0.00000 -0.00000 -0.00008 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 H 1S -0.00027 -0.00095 -0.00000 0.00000 0.00000 56 2S -0.00098 -0.00291 -0.00000 0.00000 0.00005 57 3S -0.00112 -0.00051 -0.00001 -0.00000 0.00004 58 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 59 4PY 0.00001 -0.00004 0.00000 0.00000 0.00000 60 4PZ -0.00001 -0.00000 0.00000 -0.00000 0.00000 61 4 H 1S -0.00007 -0.00095 -0.00000 0.00000 0.00000 62 2S -0.00024 -0.00291 -0.00000 0.00004 0.00001 63 3S -0.00028 -0.00051 -0.00001 0.00003 0.00001 64 4PX -0.00000 -0.00003 0.00000 0.00000 0.00000 65 4PY -0.00001 -0.00001 0.00000 0.00000 0.00000 66 4PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 67 5 H 1S -0.00007 -0.00095 -0.00000 0.00000 0.00000 68 2S -0.00024 -0.00291 -0.00000 0.00004 0.00001 69 3S -0.00028 -0.00051 -0.00001 0.00003 0.00001 70 4PX -0.00000 -0.00003 0.00000 0.00000 0.00000 71 4PY -0.00001 -0.00001 0.00000 0.00000 0.00000 72 4PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 73 6 H 1S 0.00113 -0.00017 0.00010 -0.00000 0.00039 74 2S 0.00380 -0.00046 0.00009 0.00000 0.00037 75 3S 0.00257 0.00008 0.00000 -0.00000 0.00003 76 4PX -0.00000 0.00000 0.00000 0.00002 -0.00000 77 4PY -0.00006 -0.00001 0.00001 0.00000 0.00006 78 4PZ 0.00001 0.00003 -0.00003 0.00000 -0.00002 79 7 H 1S 0.00028 -0.00017 0.00010 0.00030 0.00010 80 2S 0.00095 -0.00046 0.00009 0.00027 0.00009 81 3S 0.00064 0.00008 0.00000 0.00002 0.00001 82 4PX 0.00001 -0.00001 0.00000 0.00002 0.00003 83 4PY 0.00003 -0.00000 0.00000 0.00003 0.00000 84 4PZ 0.00000 0.00003 -0.00003 -0.00002 -0.00001 85 8 H 1S 0.00028 -0.00017 0.00010 0.00030 0.00010 86 2S 0.00095 -0.00046 0.00009 0.00027 0.00009 87 3S 0.00064 0.00008 0.00000 0.00002 0.00001 88 4PX 0.00001 -0.00001 0.00000 0.00002 0.00003 89 4PY 0.00003 -0.00000 0.00000 0.00003 0.00000 90 4PZ 0.00000 0.00003 -0.00003 -0.00002 -0.00001 21 22 23 24 25 21 6D+2 0.00028 22 6D-2 -0.00000 0.00028 23 7D 0 0.00000 0.00000 0.00059 24 7D+1 0.00000 0.00000 0.00000 0.00091 25 7D-1 0.00000 0.00000 0.00000 -0.00000 0.00091 26 7D+2 0.00005 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00005 0.00000 0.00000 0.00000 28 2 C 1S 0.00000 0.00000 -0.00048 0.00000 0.00000 29 2S -0.00000 0.00000 -0.00075 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00116 -0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00116 32 2PZ 0.00000 0.00000 0.00093 0.00000 0.00000 33 3S -0.00000 0.00000 0.00440 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00429 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00429 36 3PZ 0.00000 0.00000 0.00191 0.00000 0.00000 37 4S -0.00000 0.00000 0.00134 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00297 -0.00000 39 4PY 0.00000 0.00000 0.00000 -0.00000 0.00297 40 4PZ 0.00000 0.00000 -0.00036 0.00000 0.00000 41 5S 0.00000 0.00000 0.00005 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00010 -0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00010 44 5PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 45 6D 0 0.00000 -0.00000 0.00003 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 -0.00008 -0.00000 47 6D-1 0.00000 0.00000 0.00000 -0.00000 -0.00008 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 -0.00003 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 -0.00024 -0.00000 52 7D-1 0.00000 0.00000 0.00000 -0.00000 -0.00024 53 7D+2 0.00001 -0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00001 0.00000 0.00000 0.00000 55 3 H 1S 0.00000 -0.00000 0.00002 0.00000 0.00040 56 2S 0.00000 -0.00000 0.00002 0.00000 0.00162 57 3S 0.00001 -0.00000 -0.00010 0.00000 0.00060 58 4PX 0.00000 -0.00000 -0.00000 0.00003 0.00000 59 4PY 0.00000 -0.00000 0.00001 0.00000 0.00002 60 4PZ 0.00000 0.00000 0.00003 0.00000 0.00007 61 4 H 1S 0.00000 0.00000 0.00002 0.00030 0.00010 62 2S 0.00000 0.00000 0.00002 0.00121 0.00040 63 3S 0.00000 0.00000 -0.00010 0.00045 0.00015 64 4PX -0.00000 0.00000 0.00001 0.00000 0.00002 65 4PY -0.00000 -0.00000 0.00000 0.00002 0.00001 66 4PZ 0.00000 0.00000 0.00003 0.00005 0.00002 67 5 H 1S 0.00000 0.00000 0.00002 0.00030 0.00010 68 2S 0.00000 0.00000 0.00002 0.00121 0.00040 69 3S 0.00000 0.00000 -0.00010 0.00045 0.00015 70 4PX -0.00000 0.00000 0.00001 0.00000 0.00002 71 4PY -0.00000 -0.00000 0.00000 0.00002 0.00001 72 4PZ 0.00000 0.00000 0.00003 0.00005 0.00002 73 6 H 1S 0.00063 -0.00000 0.00021 0.00000 0.00084 74 2S 0.00058 -0.00000 0.00026 0.00000 0.00108 75 3S 0.00004 0.00000 0.00003 0.00000 0.00021 76 4PX -0.00000 -0.00006 0.00000 0.00003 0.00000 77 4PY 0.00006 -0.00000 -0.00002 0.00000 0.00003 78 4PZ 0.00004 -0.00000 -0.00008 -0.00000 -0.00006 79 7 H 1S 0.00016 0.00047 0.00021 0.00063 0.00021 80 2S 0.00015 0.00044 0.00026 0.00081 0.00027 81 3S 0.00001 0.00003 0.00003 0.00016 0.00005 82 4PX -0.00001 0.00004 -0.00002 0.00001 0.00002 83 4PY -0.00002 -0.00001 -0.00001 0.00002 0.00001 84 4PZ 0.00001 0.00003 -0.00008 -0.00005 -0.00002 85 8 H 1S 0.00016 0.00047 0.00021 0.00063 0.00021 86 2S 0.00015 0.00044 0.00026 0.00081 0.00027 87 3S 0.00001 0.00003 0.00003 0.00016 0.00005 88 4PX -0.00001 0.00004 -0.00002 0.00001 0.00002 89 4PY -0.00002 -0.00001 -0.00001 0.00002 0.00001 90 4PZ 0.00001 0.00003 -0.00008 -0.00005 -0.00002 26 27 28 29 30 26 7D+2 0.00009 27 7D-2 -0.00000 0.00009 28 2 C 1S -0.00000 0.00000 0.65766 29 2S 0.00000 0.00000 0.49049 0.48623 30 2PX 0.00000 0.00000 0.00000 0.00000 0.08602 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 -0.02461 -0.05532 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.07377 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 -0.01004 -0.01776 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.01758 39 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 40 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 -0.00202 -0.00317 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00055 43 5PY 0.00000 0.00000 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 0.00001 -0.00000 0.00000 0.00000 0.00000 49 6D-2 -0.00000 0.00001 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 0.00002 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00002 0.00000 0.00000 0.00000 55 3 H 1S 0.00003 0.00000 -0.00021 -0.00030 -0.00000 56 2S 0.00012 0.00000 -0.00200 -0.00342 -0.00000 57 3S 0.00005 0.00000 0.00037 0.00042 0.00000 58 4PX 0.00000 -0.00000 0.00000 -0.00000 0.00047 59 4PY -0.00000 0.00000 -0.00047 -0.00070 0.00000 60 4PZ 0.00001 0.00000 -0.00007 -0.00010 0.00000 61 4 H 1S 0.00001 0.00002 -0.00021 -0.00030 0.00530 62 2S 0.00003 0.00009 -0.00200 -0.00342 0.01295 63 3S 0.00001 0.00004 0.00037 0.00042 0.00219 64 4PX -0.00000 0.00000 -0.00035 -0.00053 0.00064 65 4PY -0.00000 -0.00000 -0.00012 -0.00018 0.00077 66 4PZ 0.00000 0.00000 -0.00007 -0.00010 0.00050 67 5 H 1S 0.00001 0.00002 -0.00021 -0.00030 0.00530 68 2S 0.00003 0.00009 -0.00200 -0.00342 0.01295 69 3S 0.00001 0.00004 0.00037 0.00042 0.00219 70 4PX -0.00000 0.00000 -0.00035 -0.00053 0.00064 71 4PY -0.00000 -0.00000 -0.00012 -0.00018 0.00077 72 4PZ 0.00000 0.00000 -0.00007 -0.00010 0.00050 73 6 H 1S 0.00051 -0.00000 0.00000 0.00000 0.00000 74 2S 0.00066 -0.00000 0.00001 0.00001 0.00000 75 3S 0.00011 -0.00000 0.00003 0.00007 0.00000 76 4PX 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 77 4PY -0.00001 -0.00000 0.00000 0.00000 0.00000 78 4PZ 0.00001 -0.00000 -0.00000 -0.00000 0.00000 79 7 H 1S 0.00013 0.00039 0.00000 0.00000 -0.00000 80 2S 0.00016 0.00049 0.00001 0.00001 -0.00004 81 3S 0.00003 0.00008 0.00003 0.00007 -0.00025 82 4PX -0.00002 0.00000 0.00000 0.00000 -0.00000 83 4PY -0.00001 -0.00002 0.00000 0.00000 -0.00000 84 4PZ 0.00000 0.00001 -0.00000 -0.00000 -0.00000 85 8 H 1S 0.00013 0.00039 0.00000 0.00000 -0.00000 86 2S 0.00016 0.00049 0.00001 0.00001 -0.00004 87 3S 0.00003 0.00008 0.00003 0.00007 -0.00025 88 4PX -0.00002 0.00000 0.00000 0.00000 -0.00000 89 4PY -0.00001 -0.00002 0.00000 0.00000 -0.00000 90 4PZ 0.00000 0.00001 -0.00000 -0.00000 -0.00000 31 32 33 34 35 31 2PY 0.08602 32 2PZ 0.00000 0.08015 33 3S 0.00000 0.00000 0.39575 34 3PX -0.00000 0.00000 0.00000 0.15988 35 3PY 0.07377 0.00000 0.00000 -0.00000 0.15988 36 3PZ 0.00000 0.07309 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 0.17846 0.00000 0.00000 38 4PX -0.00000 0.00000 0.00000 0.07104 -0.00000 39 4PY 0.01758 0.00000 0.00000 -0.00000 0.07104 40 4PZ 0.00000 0.01714 0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 0.03464 0.00000 0.00000 42 5PX -0.00000 0.00000 0.00000 0.00294 0.00000 43 5PY 0.00055 0.00000 0.00000 0.00000 0.00294 44 5PZ 0.00000 0.00002 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 H 1S 0.00707 0.00099 0.01392 -0.00000 0.03511 56 2S 0.01727 0.00226 0.03862 -0.00000 0.06578 57 3S 0.00291 0.00031 -0.00152 -0.00000 0.01379 58 4PX -0.00000 -0.00000 0.00000 0.00188 -0.00000 59 4PY 0.00172 0.00052 0.00495 0.00000 0.00294 60 4PZ 0.00066 0.00012 0.00077 0.00000 0.00153 61 4 H 1S 0.00177 0.00099 0.01392 0.02633 0.00878 62 2S 0.00432 0.00226 0.03862 0.04933 0.01644 63 3S 0.00073 0.00031 -0.00152 0.01034 0.00345 64 4PX 0.00077 0.00039 0.00371 0.00089 0.00179 65 4PY 0.00001 0.00013 0.00124 0.00179 0.00036 66 4PZ 0.00017 0.00012 0.00077 0.00115 0.00038 67 5 H 1S 0.00177 0.00099 0.01392 0.02633 0.00878 68 2S 0.00432 0.00226 0.03862 0.04933 0.01644 69 3S 0.00073 0.00031 -0.00152 0.01034 0.00345 70 4PX 0.00077 0.00039 0.00371 0.00089 0.00179 71 4PY 0.00001 0.00013 0.00124 0.00179 0.00036 72 4PZ 0.00017 0.00012 0.00077 0.00115 0.00038 73 6 H 1S -0.00000 -0.00000 -0.00003 0.00000 -0.00003 74 2S -0.00005 -0.00013 -0.00073 0.00000 -0.00043 75 3S -0.00033 -0.00042 -0.00122 0.00000 -0.00176 76 4PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 77 4PY -0.00000 -0.00000 -0.00001 0.00000 0.00000 78 4PZ -0.00000 0.00001 0.00005 0.00000 0.00000 79 7 H 1S -0.00000 -0.00000 -0.00003 -0.00002 -0.00001 80 2S -0.00001 -0.00013 -0.00073 -0.00032 -0.00011 81 3S -0.00008 -0.00042 -0.00122 -0.00132 -0.00044 82 4PX -0.00000 -0.00000 -0.00001 0.00000 0.00000 83 4PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 84 4PZ -0.00000 0.00001 0.00005 0.00000 0.00000 85 8 H 1S -0.00000 -0.00000 -0.00003 -0.00002 -0.00001 86 2S -0.00001 -0.00013 -0.00073 -0.00032 -0.00011 87 3S -0.00008 -0.00042 -0.00122 -0.00132 -0.00044 88 4PX -0.00000 -0.00000 -0.00001 0.00000 0.00000 89 4PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 90 4PZ -0.00000 0.00001 0.00005 0.00000 0.00000 36 37 38 39 40 36 3PZ 0.16870 37 4S 0.00000 0.13550 38 4PX 0.00000 0.00000 0.07445 39 4PY 0.00000 0.00000 0.00000 0.07445 40 4PZ 0.07368 0.00000 0.00000 0.00000 0.07592 41 5S 0.00000 0.04100 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00594 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00594 0.00000 44 5PZ 0.00021 0.00000 0.00000 0.00000 0.00062 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 H 1S 0.00494 0.01210 0.00000 0.02349 0.00346 56 2S 0.00875 0.03232 0.00000 0.05806 0.00802 57 3S 0.00159 -0.00095 0.00000 0.02056 0.00227 58 4PX 0.00000 0.00000 0.00133 0.00000 0.00000 59 4PY 0.00119 0.00171 -0.00000 -0.00017 0.00037 60 4PZ 0.00080 0.00024 0.00000 0.00045 0.00069 61 4 H 1S 0.00494 0.01210 0.01762 0.00587 0.00346 62 2S 0.00875 0.03232 0.04355 0.01452 0.00802 63 3S 0.00159 -0.00095 0.01542 0.00514 0.00227 64 4PX 0.00090 0.00128 -0.00032 0.00052 0.00028 65 4PY 0.00030 0.00043 0.00052 0.00043 0.00009 66 4PZ 0.00080 0.00024 0.00034 0.00011 0.00069 67 5 H 1S 0.00494 0.01210 0.01762 0.00587 0.00346 68 2S 0.00875 0.03232 0.04355 0.01452 0.00802 69 3S 0.00159 -0.00095 0.01542 0.00514 0.00227 70 4PX 0.00090 0.00128 -0.00032 0.00052 0.00028 71 4PY 0.00030 0.00043 0.00052 0.00043 0.00009 72 4PZ 0.00080 0.00024 0.00034 0.00011 0.00069 73 6 H 1S -0.00010 -0.00050 0.00000 -0.00070 -0.00127 74 2S -0.00138 -0.00223 0.00000 -0.00261 -0.00486 75 3S -0.00246 -0.00136 0.00000 -0.00425 -0.00481 76 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 77 4PY -0.00003 -0.00006 0.00000 0.00000 -0.00011 78 4PZ 0.00023 0.00011 0.00000 -0.00004 0.00044 79 7 H 1S -0.00010 -0.00050 -0.00052 -0.00017 -0.00127 80 2S -0.00138 -0.00223 -0.00196 -0.00065 -0.00486 81 3S -0.00246 -0.00136 -0.00319 -0.00106 -0.00481 82 4PX -0.00002 -0.00004 0.00001 -0.00001 -0.00009 83 4PY -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 84 4PZ 0.00023 0.00011 -0.00003 -0.00001 0.00044 85 8 H 1S -0.00010 -0.00050 -0.00052 -0.00017 -0.00127 86 2S -0.00138 -0.00223 -0.00196 -0.00065 -0.00486 87 3S -0.00246 -0.00136 -0.00319 -0.00106 -0.00481 88 4PX -0.00002 -0.00004 0.00001 -0.00001 -0.00009 89 4PY -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 90 4PZ 0.00023 0.00011 -0.00003 -0.00001 0.00044 41 42 43 44 45 41 5S 0.03601 42 5PX 0.00000 0.00119 43 5PY 0.00000 0.00000 0.00119 44 5PZ 0.00000 0.00000 0.00000 0.00225 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00042 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 0.00022 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 H 1S 0.00396 0.00000 0.00113 -0.00017 0.00010 56 2S 0.01256 0.00000 0.00380 -0.00046 0.00009 57 3S 0.00127 0.00000 0.00257 0.00008 0.00000 58 4PX 0.00000 0.00007 0.00000 -0.00000 0.00000 59 4PY 0.00019 -0.00000 -0.00006 -0.00001 0.00001 60 4PZ 0.00001 -0.00000 0.00001 0.00003 -0.00003 61 4 H 1S 0.00396 0.00085 0.00028 -0.00017 0.00010 62 2S 0.01256 0.00285 0.00095 -0.00046 0.00009 63 3S 0.00127 0.00192 0.00064 0.00008 0.00000 64 4PX 0.00014 -0.00004 0.00001 -0.00001 0.00000 65 4PY 0.00005 0.00001 0.00003 -0.00000 0.00000 66 4PZ 0.00001 0.00001 0.00000 0.00003 -0.00003 67 5 H 1S 0.00396 0.00085 0.00028 -0.00017 0.00010 68 2S 0.01256 0.00285 0.00095 -0.00046 0.00009 69 3S 0.00127 0.00192 0.00064 0.00008 0.00000 70 4PX 0.00014 -0.00004 0.00001 -0.00001 0.00000 71 4PY 0.00005 0.00001 0.00003 -0.00000 0.00000 72 4PZ 0.00001 0.00001 0.00000 0.00003 -0.00003 73 6 H 1S -0.00178 0.00000 -0.00027 -0.00095 -0.00000 74 2S -0.00585 0.00000 -0.00098 -0.00291 -0.00000 75 3S -0.00009 0.00000 -0.00112 -0.00051 -0.00001 76 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 77 4PY -0.00009 0.00000 0.00001 -0.00004 0.00000 78 4PZ -0.00004 0.00000 -0.00001 -0.00000 0.00000 79 7 H 1S -0.00178 -0.00021 -0.00007 -0.00095 -0.00000 80 2S -0.00585 -0.00073 -0.00024 -0.00291 -0.00000 81 3S -0.00009 -0.00084 -0.00028 -0.00051 -0.00001 82 4PX -0.00006 0.00001 -0.00000 -0.00003 0.00000 83 4PY -0.00002 -0.00000 -0.00001 -0.00001 0.00000 84 4PZ -0.00004 -0.00001 -0.00000 -0.00000 0.00000 85 8 H 1S -0.00178 -0.00021 -0.00007 -0.00095 -0.00000 86 2S -0.00585 -0.00073 -0.00024 -0.00291 -0.00000 87 3S -0.00009 -0.00084 -0.00028 -0.00051 -0.00001 88 4PX -0.00006 0.00001 -0.00000 -0.00003 0.00000 89 4PY -0.00002 -0.00000 -0.00001 -0.00001 0.00000 90 4PZ -0.00004 -0.00001 -0.00000 -0.00000 0.00000 46 47 48 49 50 46 6D+1 0.00025 47 6D-1 0.00000 0.00025 48 6D+2 0.00000 0.00000 0.00028 49 6D-2 0.00000 0.00000 0.00000 0.00028 50 7D 0 0.00000 0.00000 0.00000 -0.00000 0.00059 51 7D+1 0.00018 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00018 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00005 0.00000 0.00000 54 7D-2 0.00000 0.00000 -0.00000 0.00005 0.00000 55 3 H 1S 0.00000 0.00039 0.00063 0.00000 0.00021 56 2S -0.00000 0.00037 0.00058 0.00000 0.00026 57 3S -0.00000 0.00003 0.00004 0.00000 0.00003 58 4PX 0.00002 0.00000 -0.00000 -0.00006 0.00000 59 4PY 0.00000 0.00006 0.00006 0.00000 -0.00002 60 4PZ -0.00000 -0.00002 0.00004 0.00000 -0.00008 61 4 H 1S 0.00030 0.00010 0.00016 0.00047 0.00021 62 2S 0.00027 0.00009 0.00015 0.00044 0.00026 63 3S 0.00002 0.00001 0.00001 0.00003 0.00003 64 4PX 0.00002 0.00003 -0.00001 0.00004 -0.00002 65 4PY 0.00003 0.00000 -0.00002 -0.00001 -0.00001 66 4PZ -0.00002 -0.00001 0.00001 0.00003 -0.00008 67 5 H 1S 0.00030 0.00010 0.00016 0.00047 0.00021 68 2S 0.00027 0.00009 0.00015 0.00044 0.00026 69 3S 0.00002 0.00001 0.00001 0.00003 0.00003 70 4PX 0.00002 0.00003 -0.00001 0.00004 -0.00002 71 4PY 0.00003 0.00000 -0.00002 -0.00001 -0.00001 72 4PZ -0.00002 -0.00001 0.00001 0.00003 -0.00008 73 6 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00002 74 2S -0.00000 0.00005 0.00000 -0.00000 0.00002 75 3S -0.00000 0.00004 0.00001 -0.00000 -0.00010 76 4PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 77 4PY 0.00000 0.00000 0.00000 -0.00000 0.00001 78 4PZ -0.00000 0.00000 0.00000 0.00000 0.00003 79 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 80 2S 0.00004 0.00001 0.00000 0.00000 0.00002 81 3S 0.00003 0.00001 0.00000 0.00000 -0.00010 82 4PX 0.00000 0.00000 -0.00000 0.00000 0.00001 83 4PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 85 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 86 2S 0.00004 0.00001 0.00000 0.00000 0.00002 87 3S 0.00003 0.00001 0.00000 0.00000 -0.00010 88 4PX 0.00000 0.00000 -0.00000 0.00000 0.00001 89 4PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 90 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 51 52 53 54 55 51 7D+1 0.00091 52 7D-1 0.00000 0.00091 53 7D+2 0.00000 0.00000 0.00009 54 7D-2 0.00000 0.00000 -0.00000 0.00009 55 3 H 1S 0.00000 0.00084 0.00051 -0.00000 0.08339 56 2S -0.00000 0.00108 0.00066 0.00000 0.08355 57 3S -0.00000 0.00021 0.00011 -0.00000 0.01653 58 4PX 0.00003 -0.00000 -0.00000 -0.00004 0.00000 59 4PY -0.00000 0.00003 -0.00001 0.00000 0.00000 60 4PZ 0.00000 -0.00006 0.00001 -0.00000 0.00000 61 4 H 1S 0.00063 0.00021 0.00013 0.00039 -0.00001 62 2S 0.00081 0.00027 0.00016 0.00049 -0.00065 63 3S 0.00016 0.00005 0.00003 0.00008 -0.00220 64 4PX 0.00001 0.00002 -0.00002 0.00000 -0.00001 65 4PY 0.00002 0.00001 -0.00001 -0.00002 0.00006 66 4PZ -0.00005 -0.00002 0.00000 0.00001 0.00000 67 5 H 1S 0.00063 0.00021 0.00013 0.00039 -0.00001 68 2S 0.00081 0.00027 0.00016 0.00049 -0.00065 69 3S 0.00016 0.00005 0.00003 0.00008 -0.00220 70 4PX 0.00001 0.00002 -0.00002 0.00000 -0.00001 71 4PY 0.00002 0.00001 -0.00001 -0.00002 0.00006 72 4PZ -0.00005 -0.00002 0.00000 0.00001 0.00000 73 6 H 1S 0.00000 0.00040 0.00003 0.00000 0.00000 74 2S 0.00000 0.00162 0.00012 0.00000 0.00000 75 3S -0.00000 0.00060 0.00005 0.00000 0.00031 76 4PX 0.00003 -0.00000 -0.00000 -0.00000 0.00000 77 4PY 0.00000 0.00002 -0.00000 0.00000 0.00000 78 4PZ 0.00000 0.00007 0.00001 0.00000 -0.00000 79 7 H 1S 0.00030 0.00010 0.00001 0.00002 -0.00000 80 2S 0.00121 0.00040 0.00003 0.00009 -0.00001 81 3S 0.00045 0.00015 0.00001 0.00004 -0.00029 82 4PX 0.00000 0.00002 -0.00000 0.00000 -0.00000 83 4PY 0.00002 0.00001 -0.00000 -0.00000 -0.00000 84 4PZ 0.00005 0.00002 0.00000 0.00000 -0.00000 85 8 H 1S 0.00030 0.00010 0.00001 0.00002 -0.00000 86 2S 0.00121 0.00040 0.00003 0.00009 -0.00001 87 3S 0.00045 0.00015 0.00001 0.00004 -0.00029 88 4PX 0.00000 0.00002 -0.00000 0.00000 -0.00000 89 4PY 0.00002 0.00001 -0.00000 -0.00000 -0.00000 90 4PZ 0.00005 0.00002 0.00000 0.00000 -0.00000 56 57 58 59 60 56 2S 0.16854 57 3S 0.05121 0.03172 58 4PX 0.00000 0.00000 0.00031 59 4PY 0.00000 0.00000 0.00000 0.00122 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00047 61 4 H 1S -0.00065 -0.00220 0.00004 0.00002 0.00000 62 2S -0.00475 -0.00833 0.00034 0.00008 0.00000 63 3S -0.00833 -0.00712 0.00016 -0.00016 0.00000 64 4PX -0.00013 -0.00016 0.00000 0.00001 0.00000 65 4PY 0.00055 0.00017 0.00002 0.00004 0.00000 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 5 H 1S -0.00065 -0.00220 0.00004 0.00002 0.00000 68 2S -0.00475 -0.00833 0.00034 0.00008 0.00000 69 3S -0.00833 -0.00712 0.00016 -0.00016 0.00000 70 4PX -0.00013 -0.00016 0.00000 0.00001 0.00000 71 4PY 0.00055 0.00017 0.00002 0.00004 0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 6 H 1S 0.00000 0.00031 -0.00000 0.00000 -0.00000 74 2S 0.00010 0.00173 -0.00000 0.00000 -0.00000 75 3S 0.00173 0.00382 -0.00000 0.00003 0.00001 76 4PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 77 4PY 0.00000 0.00003 0.00000 -0.00000 -0.00000 78 4PZ -0.00000 0.00001 -0.00000 -0.00000 0.00000 79 7 H 1S -0.00001 -0.00029 -0.00000 -0.00000 -0.00000 80 2S -0.00026 -0.00136 -0.00000 -0.00000 -0.00001 81 3S -0.00136 -0.00241 -0.00002 -0.00001 -0.00007 82 4PX -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 83 4PY -0.00000 -0.00001 0.00000 -0.00000 0.00000 84 4PZ -0.00001 -0.00007 -0.00000 -0.00000 0.00000 85 8 H 1S -0.00001 -0.00029 -0.00000 -0.00000 -0.00000 86 2S -0.00026 -0.00136 -0.00000 -0.00000 -0.00001 87 3S -0.00136 -0.00241 -0.00002 -0.00001 -0.00007 88 4PX -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 89 4PY -0.00000 -0.00001 0.00000 -0.00000 0.00000 90 4PZ -0.00001 -0.00007 -0.00000 -0.00000 0.00000 61 62 63 64 65 61 4 H 1S 0.08339 62 2S 0.08355 0.16854 63 3S 0.01653 0.05121 0.03172 64 4PX 0.00000 0.00000 0.00000 0.00099 65 4PY 0.00000 0.00000 0.00000 0.00000 0.00054 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 5 H 1S -0.00001 -0.00065 -0.00220 0.00005 -0.00000 68 2S -0.00065 -0.00475 -0.00833 0.00042 -0.00000 69 3S -0.00220 -0.00833 -0.00712 0.00000 -0.00000 70 4PX 0.00005 0.00042 0.00000 0.00007 -0.00000 71 4PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 6 H 1S -0.00000 -0.00001 -0.00029 -0.00000 -0.00000 74 2S -0.00001 -0.00026 -0.00136 -0.00000 -0.00000 75 3S -0.00029 -0.00136 -0.00241 -0.00002 -0.00001 76 4PX -0.00000 -0.00000 -0.00002 -0.00000 0.00000 77 4PY -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 78 4PZ -0.00000 -0.00001 -0.00007 -0.00000 0.00000 79 7 H 1S -0.00000 -0.00001 -0.00029 0.00000 -0.00000 80 2S -0.00001 -0.00026 -0.00136 0.00000 -0.00000 81 3S -0.00029 -0.00136 -0.00241 -0.00000 -0.00003 82 4PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 83 4PY -0.00000 -0.00000 -0.00003 0.00000 -0.00000 84 4PZ -0.00000 -0.00001 -0.00007 0.00000 -0.00000 85 8 H 1S 0.00000 0.00000 0.00031 0.00000 0.00000 86 2S 0.00000 0.00010 0.00173 0.00000 0.00000 87 3S 0.00031 0.00173 0.00382 0.00003 0.00001 88 4PX 0.00000 0.00000 0.00003 -0.00000 -0.00000 89 4PY 0.00000 0.00000 0.00001 -0.00000 0.00000 90 4PZ -0.00000 -0.00000 0.00001 -0.00000 -0.00000 66 67 68 69 70 66 4PZ 0.00047 67 5 H 1S 0.00000 0.08339 68 2S 0.00000 0.08355 0.16854 69 3S 0.00000 0.01653 0.05121 0.03172 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00099 71 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 72 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 6 H 1S -0.00000 -0.00000 -0.00001 -0.00029 -0.00000 74 2S -0.00001 -0.00001 -0.00026 -0.00136 -0.00000 75 3S -0.00007 -0.00029 -0.00136 -0.00241 -0.00002 76 4PX -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 77 4PY -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 78 4PZ 0.00000 -0.00000 -0.00001 -0.00007 -0.00000 79 7 H 1S -0.00000 0.00000 0.00000 0.00031 0.00000 80 2S -0.00001 0.00000 0.00010 0.00173 0.00000 81 3S -0.00007 0.00031 0.00173 0.00382 0.00003 82 4PX -0.00000 0.00000 0.00000 0.00003 -0.00000 83 4PY -0.00000 0.00000 0.00000 0.00001 -0.00000 84 4PZ 0.00000 -0.00000 -0.00000 0.00001 -0.00000 85 8 H 1S -0.00000 -0.00000 -0.00001 -0.00029 0.00000 86 2S -0.00000 -0.00001 -0.00026 -0.00136 0.00000 87 3S 0.00001 -0.00029 -0.00136 -0.00241 -0.00000 88 4PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 89 4PY -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 90 4PZ 0.00000 -0.00000 -0.00001 -0.00007 -0.00000 71 72 73 74 75 71 4PY 0.00054 72 4PZ 0.00000 0.00047 73 6 H 1S -0.00000 -0.00000 0.08339 74 2S -0.00000 -0.00001 0.08355 0.16854 75 3S -0.00001 -0.00007 0.01653 0.05121 0.03172 76 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 77 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 7 H 1S 0.00000 -0.00000 -0.00001 -0.00065 -0.00220 80 2S 0.00000 -0.00000 -0.00065 -0.00475 -0.00833 81 3S 0.00001 0.00001 -0.00220 -0.00833 -0.00712 82 4PX -0.00000 -0.00000 -0.00001 -0.00013 -0.00016 83 4PY 0.00000 -0.00000 0.00006 0.00055 0.00017 84 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 85 8 H 1S -0.00000 -0.00000 -0.00001 -0.00065 -0.00220 86 2S -0.00000 -0.00001 -0.00065 -0.00475 -0.00833 87 3S -0.00003 -0.00007 -0.00220 -0.00833 -0.00712 88 4PX 0.00000 0.00000 -0.00001 -0.00013 -0.00016 89 4PY -0.00000 -0.00000 0.00006 0.00055 0.00017 90 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4PX 0.00031 77 4PY 0.00000 0.00122 78 4PZ 0.00000 0.00000 0.00047 79 7 H 1S 0.00004 0.00002 0.00000 0.08339 80 2S 0.00034 0.00008 0.00000 0.08355 0.16854 81 3S 0.00016 -0.00016 0.00000 0.01653 0.05121 82 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 83 4PY 0.00002 0.00004 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8 H 1S 0.00004 0.00002 0.00000 -0.00001 -0.00065 86 2S 0.00034 0.00008 0.00000 -0.00065 -0.00475 87 3S 0.00016 -0.00016 0.00000 -0.00220 -0.00833 88 4PX 0.00000 0.00001 0.00000 0.00005 0.00042 89 4PY 0.00002 0.00004 0.00000 -0.00000 -0.00000 90 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.03172 82 4PX 0.00000 0.00099 83 4PY 0.00000 0.00000 0.00054 84 4PZ 0.00000 0.00000 0.00000 0.00047 85 8 H 1S -0.00220 0.00005 -0.00000 0.00000 0.08339 86 2S -0.00833 0.00042 -0.00000 0.00000 0.08355 87 3S -0.00712 0.00000 -0.00000 0.00000 0.01653 88 4PX 0.00000 0.00007 0.00000 0.00000 0.00000 89 4PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 90 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2S 0.16854 87 3S 0.05121 0.03172 88 4PX 0.00000 0.00000 0.00099 89 4PY 0.00000 0.00000 0.00000 0.00054 90 4PZ 0.00000 0.00000 0.00000 0.00000 0.00047 Gross orbital populations: 1 1 1 C 1S 1.10314 2 2S 0.88559 3 2PX 0.22325 4 2PY 0.22325 5 2PZ 0.21128 6 3S 0.74275 7 3PX 0.48906 8 3PY 0.48906 9 3PZ 0.49554 10 4S 0.46068 11 4PX 0.30721 12 4PY 0.30721 13 4PZ 0.26065 14 5S 0.06342 15 5PX 0.01523 16 5PY 0.01523 17 5PZ -0.02975 18 6D 0 0.00331 19 6D+1 0.00226 20 6D-1 0.00226 21 6D+2 0.00228 22 6D-2 0.00228 23 7D 0 0.00895 24 7D+1 0.01659 25 7D-1 0.01659 26 7D+2 0.00233 27 7D-2 0.00233 28 2 C 1S 1.10314 29 2S 0.88559 30 2PX 0.22325 31 2PY 0.22325 32 2PZ 0.21128 33 3S 0.74275 34 3PX 0.48906 35 3PY 0.48906 36 3PZ 0.49554 37 4S 0.46068 38 4PX 0.30721 39 4PY 0.30721 40 4PZ 0.26065 41 5S 0.06342 42 5PX 0.01523 43 5PY 0.01523 44 5PZ -0.02975 45 6D 0 0.00331 46 6D+1 0.00226 47 6D-1 0.00226 48 6D+2 0.00228 49 6D-2 0.00228 50 7D 0 0.00895 51 7D+1 0.01659 52 7D-1 0.01659 53 7D+2 0.00233 54 7D-2 0.00233 55 3 H 1S 0.28055 56 2S 0.49946 57 3S 0.08822 58 4PX 0.00506 59 4PY 0.01322 60 4PZ 0.00617 61 4 H 1S 0.28055 62 2S 0.49946 63 3S 0.08822 64 4PX 0.01118 65 4PY 0.00710 66 4PZ 0.00617 67 5 H 1S 0.28055 68 2S 0.49946 69 3S 0.08822 70 4PX 0.01118 71 4PY 0.00710 72 4PZ 0.00617 73 6 H 1S 0.28055 74 2S 0.49946 75 3S 0.08822 76 4PX 0.00506 77 4PY 0.01322 78 4PZ 0.00617 79 7 H 1S 0.28055 80 2S 0.49946 81 3S 0.08822 82 4PX 0.01118 83 4PY 0.00710 84 4PZ 0.00617 85 8 H 1S 0.28055 86 2S 0.49946 87 3S 0.08822 88 4PX 0.01118 89 4PY 0.00710 90 4PZ 0.00617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.966786 0.229379 -0.042592 -0.042592 -0.042592 0.417856 2 C 0.229379 4.966786 0.417856 0.417856 0.417856 -0.042592 3 H -0.042592 0.417856 0.588212 -0.033216 -0.033216 0.008095 4 H -0.042592 0.417856 -0.033216 0.588212 -0.033216 -0.006228 5 H -0.042592 0.417856 -0.033216 -0.033216 0.588212 -0.006228 6 H 0.417856 -0.042592 0.008095 -0.006228 -0.006228 0.588212 7 H 0.417856 -0.042592 -0.006228 -0.006228 0.008095 -0.033216 8 H 0.417856 -0.042592 -0.006228 0.008095 -0.006228 -0.033216 7 8 1 C 0.417856 0.417856 2 C -0.042592 -0.042592 3 H -0.006228 -0.006228 4 H -0.006228 0.008095 5 H 0.008095 -0.006228 6 H -0.033216 -0.033216 7 H 0.588212 -0.033216 8 H -0.033216 0.588212 Mulliken charges: 1 1 C -0.321955 2 C -0.321955 3 H 0.107318 4 H 0.107318 5 H 0.107318 6 H 0.107318 7 H 0.107318 8 H 0.107318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 110.2431 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= -15.0409 YY= -15.0409 ZZ= -15.7450 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2347 YY= 0.2347 ZZ= -0.4694 XY= -0.0000 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= -30.8943 YYYY= -30.8943 ZZZZ= -97.7513 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -1.3808 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -10.2981 XXZZ= -20.3422 YYZZ= -20.3422 XXYZ= 1.3808 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.220538220277D+01 E-N=-2.686611121639D+02 KE= 7.941512417588D+01 Symmetry AG KE= 4.124568813026D+01 Symmetry AU KE= 3.816943604562D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.157763 15.954684 2 (AU)--O -10.157530 15.957757 3 (AG)--O -0.754542 1.318927 4 (AU)--O -0.617921 1.288449 5 (EU)--O -0.436907 0.919256 6 (EU)--O -0.436907 0.919256 7 (AG)--O -0.371289 1.236537 8 (EG)--O -0.345991 1.056348 9 (EG)--O -0.345991 1.056348 10 (AG)--V 0.009592 0.316447 11 (AU)--V 0.029419 0.286263 12 (EU)--V 0.048632 0.247499 13 (EU)--V 0.048632 0.247499 14 (AG)--V 0.079413 0.233066 15 (EG)--V 0.084713 0.204737 16 (EG)--V 0.084713 0.204737 17 (AU)--V 0.134695 0.315368 18 (EG)--V 0.147832 0.629104 19 (EG)--V 0.147832 0.629104 20 (EU)--V 0.171072 0.728976 21 (EU)--V 0.171072 0.728976 22 (AG)--V 0.220642 0.742378 23 (AU)--V 0.238785 1.282290 24 (AU)--V 0.254944 0.807942 25 (EU)--V 0.391772 0.848951 26 (EU)--V 0.391772 0.848951 27 (EG)--V 0.447280 0.848421 28 (EG)--V 0.447280 0.848421 29 (AG)--V 0.447494 0.963539 30 (AU)--V 0.535158 1.941116 31 (EU)--V 0.571102 1.385954 32 (EU)--V 0.571102 1.385954 33 (EG)--V 0.575042 1.853219 34 (EG)--V 0.575042 1.853219 35 (AG)--V 0.644497 1.536966 36 (EU)--V 0.661028 1.444081 37 (EU)--V 0.661028 1.444081 38 (AU)--V 0.714744 1.855864 39 (AG)--V 0.794057 2.064636 40 (AU)--V 0.894695 2.033208 41 (EG)--V 0.909156 1.448048 42 (EG)--V 0.909156 1.448048 43 (EG)--V 1.040534 1.531758 44 (EG)--V 1.040534 1.531758 45 (EU)--V 1.184575 1.836206 46 (EU)--V 1.184575 1.836206 47 (AG)--V 1.245082 2.187887 48 (AU)--V 1.270114 2.355756 49 (AU)--V 1.463750 2.091687 50 (AG)--V 1.470636 2.098798 51 (EG)--V 1.707600 2.476511 52 (EG)--V 1.707600 2.476511 53 (EU)--V 1.722828 2.367182 54 (EU)--V 1.722828 2.367182 55 (AU)--V 1.833049 2.575490 56 (AG)--V 1.955362 2.578029 57 (EG)--V 2.113484 3.730788 58 (EG)--V 2.113484 3.730788 59 (EU)--V 2.215031 4.003458 60 (EU)--V 2.215031 4.003458 61 (AG)--V 2.311061 4.251216 62 (AU)--V 2.356385 4.169941 63 (EU)--V 2.366689 3.098621 64 (EU)--V 2.366689 3.098621 65 (EG)--V 2.446565 3.103955 66 (EG)--V 2.446565 3.103955 67 (EU)--V 2.642386 3.937683 68 (EU)--V 2.642386 3.937683 69 (EG)--V 2.695732 4.095269 70 (EG)--V 2.695732 4.095269 71 (AG)--V 2.775596 5.029693 72 (AU)--V 2.778076 4.227152 73 (AG)--V 3.147773 6.155207 74 (EU)--V 3.195494 5.594189 75 (EU)--V 3.195494 5.594189 76 (EG)--V 3.237350 5.933048 77 (EG)--V 3.237350 5.933048 78 (AG)--V 3.317345 4.945953 79 (EU)--V 3.363381 5.365921 80 (EU)--V 3.363381 5.365921 81 (EG)--V 3.463439 5.114900 82 (EG)--V 3.463439 5.114900 83 (AU)--V 3.556181 6.161896 84 (EU)--V 4.215712 6.135468 85 (EU)--V 4.215712 6.135468 86 (EG)--V 4.241705 6.335262 87 (EG)--V 4.241705 6.335262 88 (AU)--V 4.460219 7.089498 89 (AU)--V 23.915521 60.307376 90 (AG)--V 24.036635 60.417078 Total kinetic energy from orbitals= 7.941512417588D+01 ******************************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: C2H6 staggered-ethane D3h Storage needed: 24780 in NPA, 32761 in NBO (********** available) GSVD: LWork= 420 too small for GESVD, short by 14400 words or 14400 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99941 -10.01890 2 C 1 S Val( 2S) 1.09210 -0.25153 3 C 1 S Ryd( 3S) 0.00182 0.60234 4 C 1 S Ryd( 4S) 0.00025 0.81085 5 C 1 S Ryd( 5S) 0.00000 23.23684 6 C 1 px Val( 2p) 1.20044 -0.08174 7 C 1 px Ryd( 4p) 0.00092 0.45356 8 C 1 px Ryd( 3p) 0.00004 0.38135 9 C 1 px Ryd( 5p) 0.00000 2.94194 10 C 1 py Val( 2p) 1.20044 -0.08174 11 C 1 py Ryd( 4p) 0.00092 0.45356 12 C 1 py Ryd( 3p) 0.00004 0.38135 13 C 1 py Ryd( 5p) 0.00000 2.94194 14 C 1 pz Val( 2p) 1.07465 -0.08083 15 C 1 pz Ryd( 3p) 0.00082 0.41683 16 C 1 pz Ryd( 4p) 0.00017 0.42466 17 C 1 pz Ryd( 5p) 0.00013 2.84675 18 C 1 dxy Ryd( 4d) 0.00051 2.83044 19 C 1 dxy Ryd( 3d) 0.00001 2.09613 20 C 1 dxz Ryd( 4d) 0.00053 2.75534 21 C 1 dxz Ryd( 3d) 0.00001 2.00491 22 C 1 dyz Ryd( 4d) 0.00053 2.75534 23 C 1 dyz Ryd( 3d) 0.00001 2.00491 24 C 1 dx2y2 Ryd( 4d) 0.00051 2.83044 25 C 1 dx2y2 Ryd( 3d) 0.00001 2.09613 26 C 1 dz2 Ryd( 4d) 0.00064 2.82781 27 C 1 dz2 Ryd( 3d) 0.00001 2.36425 28 C 2 S Cor( 1S) 1.99941 -10.01890 29 C 2 S Val( 2S) 1.09210 -0.25153 30 C 2 S Ryd( 3S) 0.00182 0.60234 31 C 2 S Ryd( 4S) 0.00025 0.81085 32 C 2 S Ryd( 5S) 0.00000 23.23684 33 C 2 px Val( 2p) 1.20044 -0.08174 34 C 2 px Ryd( 4p) 0.00092 0.45356 35 C 2 px Ryd( 3p) 0.00004 0.38135 36 C 2 px Ryd( 5p) 0.00000 2.94194 37 C 2 py Val( 2p) 1.20044 -0.08174 38 C 2 py Ryd( 4p) 0.00092 0.45356 39 C 2 py Ryd( 3p) 0.00004 0.38135 40 C 2 py Ryd( 5p) 0.00000 2.94194 41 C 2 pz Val( 2p) 1.07465 -0.08083 42 C 2 pz Ryd( 3p) 0.00082 0.41683 43 C 2 pz Ryd( 4p) 0.00017 0.42466 44 C 2 pz Ryd( 5p) 0.00013 2.84675 45 C 2 dxy Ryd( 4d) 0.00051 2.83044 46 C 2 dxy Ryd( 3d) 0.00001 2.09613 47 C 2 dxz Ryd( 4d) 0.00053 2.75534 48 C 2 dxz Ryd( 3d) 0.00001 2.00491 49 C 2 dyz Ryd( 4d) 0.00053 2.75534 50 C 2 dyz Ryd( 3d) 0.00001 2.00491 51 C 2 dx2y2 Ryd( 4d) 0.00051 2.83044 52 C 2 dx2y2 Ryd( 3d) 0.00001 2.09613 53 C 2 dz2 Ryd( 4d) 0.00064 2.82781 54 C 2 dz2 Ryd( 3d) 0.00001 2.36425 55 H 3 S Val( 1S) 0.80677 0.03721 56 H 3 S Ryd( 2S) 0.00089 0.55673 57 H 3 S Ryd( 3S) 0.00009 2.19600 58 H 3 px Ryd( 2p) 0.00009 1.81638 59 H 3 py Ryd( 2p) 0.00038 2.62418 60 H 3 pz Ryd( 2p) 0.00014 1.95291 61 H 4 S Val( 1S) 0.80677 0.03721 62 H 4 S Ryd( 2S) 0.00089 0.55673 63 H 4 S Ryd( 3S) 0.00009 2.19600 64 H 4 px Ryd( 2p) 0.00031 2.42223 65 H 4 py Ryd( 2p) 0.00016 2.01833 66 H 4 pz Ryd( 2p) 0.00014 1.95291 67 H 5 S Val( 1S) 0.80677 0.03721 68 H 5 S Ryd( 2S) 0.00089 0.55673 69 H 5 S Ryd( 3S) 0.00009 2.19600 70 H 5 px Ryd( 2p) 0.00031 2.42223 71 H 5 py Ryd( 2p) 0.00016 2.01833 72 H 5 pz Ryd( 2p) 0.00014 1.95291 73 H 6 S Val( 1S) 0.80677 0.03721 74 H 6 S Ryd( 2S) 0.00089 0.55673 75 H 6 S Ryd( 3S) 0.00009 2.19600 76 H 6 px Ryd( 2p) 0.00009 1.81638 77 H 6 py Ryd( 2p) 0.00038 2.62418 78 H 6 pz Ryd( 2p) 0.00014 1.95291 79 H 7 S Val( 1S) 0.80677 0.03721 80 H 7 S Ryd( 2S) 0.00089 0.55673 81 H 7 S Ryd( 3S) 0.00009 2.19600 82 H 7 px Ryd( 2p) 0.00031 2.42223 83 H 7 py Ryd( 2p) 0.00016 2.01833 84 H 7 pz Ryd( 2p) 0.00014 1.95291 85 H 8 S Val( 1S) 0.80677 0.03721 86 H 8 S Ryd( 2S) 0.00089 0.55673 87 H 8 S Ryd( 3S) 0.00009 2.19600 88 H 8 px Ryd( 2p) 0.00031 2.42223 89 H 8 py Ryd( 2p) 0.00016 2.01833 90 H 8 pz Ryd( 2p) 0.00014 1.95291 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.57493 1.99941 4.56762 0.00790 6.57493 C 2 -0.57493 1.99941 4.56762 0.00790 6.57493 H 3 0.19164 0.00000 0.80677 0.00159 0.80836 H 4 0.19164 0.00000 0.80677 0.00159 0.80836 H 5 0.19164 0.00000 0.80677 0.00159 0.80836 H 6 0.19164 0.00000 0.80677 0.00159 0.80836 H 7 0.19164 0.00000 0.80677 0.00159 0.80836 H 8 0.19164 0.00000 0.80677 0.00159 0.80836 ======================================================================= * Total * 0.00000 3.99883 13.97585 0.02532 18.00000 Natural Population -------------------------------------------------------- Core 3.99883 ( 99.9707% of 4) Valence 13.97585 ( 99.8275% of 14) Natural Minimal Basis 17.97468 ( 99.8594% of 18) Natural Rydberg Basis 0.02532 ( 0.1406% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.48) C 2 [core]2S( 1.09)2p( 3.48) H 3 1S( 0.81) H 4 1S( 0.81) H 5 1S( 0.81) H 6 1S( 0.81) H 7 1S( 0.81) H 8 1S( 0.81) 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 17.93545 0.06455 2 7 0 0 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99883 ( 99.971% of 4) Valence Lewis 13.93662 ( 99.547% of 14) ================== ============================ Total Lewis 17.93545 ( 99.641% of 18) ----------------------------------------------------- Valence non-Lewis 0.05129 ( 0.285% of 18) Rydberg non-Lewis 0.01327 ( 0.074% of 18) ================== ============================ Total non-Lewis 0.06455 ( 0.359% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99733) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 29.91%)p 2.34( 70.05%)d 0.00( 0.04%) 0.0001 0.5458 -0.0344 0.0036 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.8367 0.0198 0.0114 0.0035 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0206 0.0012 ( 50.00%) 0.7071* C 2 s( 29.91%)p 2.34( 70.05%)d 0.00( 0.04%) 0.0001 0.5458 -0.0344 0.0036 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8367 -0.0198 -0.0114 -0.0035 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0206 0.0012 2. (1.98988) BD ( 1) C 1 - H 6 ( 59.69%) 0.7726* C 1 s( 23.41%)p 3.27( 76.54%)d 0.00( 0.05%) -0.0000 0.4838 0.0107 -0.0012 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8161 -0.0101 -0.0024 -0.0009 0.3148 -0.0080 0.0016 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0010 -0.0168 0.0010 -0.0074 0.0012 ( 40.31%) 0.6349* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0012 0.0000 0.0000 0.0201 -0.0076 3. (1.98988) BD ( 1) C 1 - H 7 ( 59.69%) 0.7726* C 1 s( 23.41%)p 3.27( 76.54%)d 0.00( 0.05%) -0.0000 0.4838 0.0107 -0.0012 0.0000 0.7068 0.0087 0.0021 0.0007 0.4081 0.0050 0.0012 0.0004 0.3148 -0.0080 0.0016 0.0008 0.0145 -0.0008 0.0116 -0.0009 0.0067 -0.0005 0.0084 -0.0005 -0.0074 0.0012 ( 40.31%) 0.6349* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0012 0.0000 -0.0174 -0.0100 -0.0076 4. (1.98988) BD ( 1) C 1 - H 8 ( 59.69%) 0.7726* C 1 s( 23.41%)p 3.27( 76.54%)d 0.00( 0.05%) -0.0000 0.4838 0.0107 -0.0012 0.0000 -0.7068 -0.0087 -0.0021 -0.0007 0.4081 0.0050 0.0012 0.0004 0.3148 -0.0080 0.0016 0.0008 -0.0145 0.0008 -0.0116 0.0009 0.0067 -0.0005 0.0084 -0.0005 -0.0074 0.0012 ( 40.31%) 0.6349* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0012 0.0000 0.0174 -0.0100 -0.0076 5. (1.98988) BD ( 1) C 2 - H 3 ( 59.69%) 0.7726* C 2 s( 23.41%)p 3.27( 76.54%)d 0.00( 0.05%) -0.0000 0.4838 0.0107 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.8161 0.0101 0.0024 0.0009 -0.3148 0.0080 -0.0016 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0010 -0.0168 0.0010 -0.0074 0.0012 ( 40.31%) 0.6349* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0012 0.0000 -0.0000 -0.0201 0.0076 6. (1.98988) BD ( 1) C 2 - H 4 ( 59.69%) 0.7726* C 2 s( 23.41%)p 3.27( 76.54%)d 0.00( 0.05%) -0.0000 0.4838 0.0107 -0.0012 0.0000 0.7068 0.0087 0.0021 0.0007 -0.4081 -0.0050 -0.0012 -0.0004 -0.3148 0.0080 -0.0016 -0.0008 -0.0145 0.0008 -0.0116 0.0009 0.0067 -0.0005 0.0084 -0.0005 -0.0074 0.0012 ( 40.31%) 0.6349* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0012 0.0000 -0.0174 0.0100 0.0076 7. (1.98988) BD ( 1) C 2 - H 5 ( 59.69%) 0.7726* C 2 s( 23.41%)p 3.27( 76.54%)d 0.00( 0.05%) -0.0000 0.4838 0.0107 -0.0012 0.0000 -0.7068 -0.0087 -0.0021 -0.0007 -0.4081 -0.0050 -0.0012 -0.0004 -0.3148 0.0080 -0.0016 -0.0008 0.0145 -0.0008 0.0116 -0.0009 0.0067 -0.0005 0.0084 -0.0005 -0.0074 0.0012 ( 40.31%) 0.6349* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0012 0.0000 0.0174 0.0100 0.0076 8. (1.99941) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -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 9. (1.99941) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 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 10. (0.00109) RY*( 1) C 1 s( 0.00%)p 1.00( 74.19%)d 0.35( 25.81%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0205 0.8474 -0.1506 0.0255 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1392 0.0653 0.4739 0.0992 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 11. (0.00109) RY*( 2) C 1 s( 0.00%)p 1.00( 74.19%)d 0.35( 25.81%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0205 0.8474 -0.1506 0.0255 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.4739 0.0992 0.1392 0.0653 0.0000 -0.0000 12. (0.00066) RY*( 3) C 1 s( 60.68%)p 0.65( 39.17%)d 0.00( 0.16%) -0.0000 0.0017 0.6007 0.4959 -0.0069 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0313 -0.4237 -0.1798 0.4229 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0379 -0.0116 13. (0.00016) RY*( 4) C 1 s( 40.17%)p 1.39( 55.90%)d 0.10( 3.92%) 0.0000 0.0026 -0.0642 0.6301 0.0254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0238 0.6854 -0.2827 -0.0941 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1879 0.0625 14. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 16. (0.00000) RY*( 7) C 1 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 19. (0.00000) RY*(10) C 1 s( 75.69%)p 0.32( 24.31%)d 0.00( 0.00%) 20. (0.00000) RY*(11) C 1 s( 10.14%)p 8.83( 89.53%)d 0.03( 0.33%) 21. (0.00000) RY*(12) C 1 s( 10.67%)p 8.37( 89.28%)d 0.01( 0.05%) 22. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 2.59%)d37.62( 97.41%) 23. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 24. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 22.03%)d 3.54( 77.97%) 25. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 26. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 23.29%)d 3.29( 76.71%) 27. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 28. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 1.52%)d64.88( 98.48%) 29. (0.00000) RY*(20) C 1 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 30. (0.00000) RY*(21) C 1 s( 2.39%)p 0.71( 1.70%)d40.06( 95.91%) 31. (0.00000) RY*(22) C 1 s( 0.16%)p 1.75( 0.27%)d99.99( 99.57%) 32. (0.00109) RY*( 1) C 2 s( 0.00%)p 1.00( 74.19%)d 0.35( 25.81%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0205 0.8474 -0.1506 0.0255 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.1392 -0.0653 -0.4739 -0.0992 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 33. (0.00109) RY*( 2) C 2 s( 0.00%)p 1.00( 74.19%)d 0.35( 25.81%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0205 0.8474 -0.1506 0.0255 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.4739 -0.0992 -0.1392 -0.0653 -0.0000 0.0000 34. (0.00066) RY*( 3) C 2 s( 60.68%)p 0.65( 39.17%)d 0.00( 0.16%) -0.0000 0.0017 0.6007 0.4959 -0.0069 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0313 0.4237 0.1798 -0.4229 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0379 -0.0116 35. (0.00016) RY*( 4) C 2 s( 40.17%)p 1.39( 55.90%)d 0.10( 3.92%) 0.0000 0.0026 -0.0642 0.6301 0.0254 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0238 -0.6854 0.2827 0.0941 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1879 0.0625 36. (0.00000) RY*( 5) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 38. (0.00000) RY*( 7) C 2 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 39. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 41. (0.00000) RY*(10) C 2 s( 75.69%)p 0.32( 24.31%)d 0.00( 0.00%) 42. (0.00000) RY*(11) C 2 s( 10.14%)p 8.83( 89.53%)d 0.03( 0.33%) 43. (0.00000) RY*(12) C 2 s( 10.67%)p 8.37( 89.28%)d 0.01( 0.05%) 44. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00( 2.59%)d37.62( 97.41%) 45. (0.00000) RY*(14) C 2 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 46. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 22.03%)d 3.54( 77.97%) 47. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 48. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 23.29%)d 3.29( 76.71%) 49. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 50. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 1.52%)d64.88( 98.48%) 51. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 52. (0.00000) RY*(21) C 2 s( 2.39%)p 0.71( 1.70%)d40.06( 95.91%) 53. (0.00000) RY*(22) C 2 s( 0.16%)p 1.75( 0.27%)d99.99( 99.57%) 54. (0.00094) RY*( 1) H 3 s( 93.79%)p 0.07( 6.21%) -0.0022 0.9684 0.0072 -0.0000 0.0434 0.2454 55. (0.00010) RY*( 2) H 3 s( 79.16%)p 0.26( 20.84%) -0.0016 -0.1240 0.8811 0.0000 0.0822 0.4490 56. (0.00009) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 57. (0.00006) RY*( 4) H 3 s( 16.96%)p 4.90( 83.04%) 58. (0.00001) RY*( 5) H 3 s( 10.13%)p 8.87( 89.87%) 59. (0.00094) RY*( 1) H 4 s( 93.79%)p 0.07( 6.21%) -0.0022 0.9684 0.0072 0.0376 -0.0217 0.2454 60. (0.00010) RY*( 2) H 4 s( 79.16%)p 0.26( 20.84%) -0.0016 -0.1240 0.8811 0.0712 -0.0411 0.4490 61. (0.00009) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 62. (0.00006) RY*( 4) H 4 s( 16.96%)p 4.90( 83.04%) 63. (0.00001) RY*( 5) H 4 s( 10.13%)p 8.87( 89.87%) 64. (0.00094) RY*( 1) H 5 s( 93.79%)p 0.07( 6.21%) -0.0022 0.9684 0.0072 -0.0376 -0.0217 0.2454 65. (0.00010) RY*( 2) H 5 s( 79.16%)p 0.26( 20.84%) -0.0016 -0.1240 0.8811 -0.0712 -0.0411 0.4490 66. (0.00009) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 67. (0.00006) RY*( 4) H 5 s( 16.96%)p 4.90( 83.04%) 68. (0.00001) RY*( 5) H 5 s( 10.13%)p 8.87( 89.87%) 69. (0.00094) RY*( 1) H 6 s( 93.79%)p 0.07( 6.21%) -0.0022 0.9684 0.0072 0.0000 -0.0434 -0.2454 70. (0.00010) RY*( 2) H 6 s( 79.16%)p 0.26( 20.84%) -0.0016 -0.1240 0.8811 -0.0000 -0.0822 -0.4490 71. (0.00009) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 72. (0.00006) RY*( 4) H 6 s( 16.96%)p 4.90( 83.04%) 73. (0.00001) RY*( 5) H 6 s( 10.13%)p 8.87( 89.87%) 74. (0.00094) RY*( 1) H 7 s( 93.79%)p 0.07( 6.21%) -0.0022 0.9684 0.0072 0.0376 0.0217 -0.2454 75. (0.00010) RY*( 2) H 7 s( 79.16%)p 0.26( 20.84%) -0.0016 -0.1240 0.8811 0.0712 0.0411 -0.4490 76. (0.00009) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 77. (0.00006) RY*( 4) H 7 s( 16.96%)p 4.90( 83.04%) 78. (0.00001) RY*( 5) H 7 s( 10.13%)p 8.87( 89.87%) 79. (0.00094) RY*( 1) H 8 s( 93.79%)p 0.07( 6.21%) -0.0022 0.9684 0.0072 -0.0376 0.0217 -0.2454 80. (0.00010) RY*( 2) H 8 s( 79.16%)p 0.26( 20.84%) -0.0016 -0.1240 0.8811 -0.0712 0.0411 -0.4490 81. (0.00009) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00006) RY*( 4) H 8 s( 16.96%)p 4.90( 83.04%) 83. (0.00001) RY*( 5) H 8 s( 10.13%)p 8.87( 89.87%) 84. (0.00104) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 29.91%)p 2.34( 70.05%)d 0.00( 0.04%) 0.0001 0.5458 -0.0344 0.0036 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.8367 0.0198 0.0114 0.0035 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0206 0.0012 ( 50.00%) -0.7071* C 2 s( 29.91%)p 2.34( 70.05%)d 0.00( 0.04%) 0.0001 0.5458 -0.0344 0.0036 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8367 -0.0198 -0.0114 -0.0035 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0206 0.0012 85. (0.00838) BD*( 1) C 1 - H 6 ( 40.31%) 0.6349* C 1 s( 23.41%)p 3.27( 76.54%)d 0.00( 0.05%) 0.0000 -0.4838 -0.0107 0.0012 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8161 0.0101 0.0024 0.0009 -0.3148 0.0080 -0.0016 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0134 -0.0010 0.0168 -0.0010 0.0074 -0.0012 ( 59.69%) -0.7726* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0012 -0.0000 -0.0000 -0.0201 0.0076 86. (0.00838) BD*( 1) C 1 - H 7 ( 40.31%) 0.6349* C 1 s( 23.41%)p 3.27( 76.54%)d 0.00( 0.05%) 0.0000 -0.4838 -0.0107 0.0012 -0.0000 -0.7068 -0.0087 -0.0021 -0.0007 -0.4081 -0.0050 -0.0012 -0.0004 -0.3148 0.0080 -0.0016 -0.0008 -0.0145 0.0008 -0.0116 0.0009 -0.0067 0.0005 -0.0084 0.0005 0.0074 -0.0012 ( 59.69%) -0.7726* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0012 -0.0000 0.0174 0.0100 0.0076 87. (0.00838) BD*( 1) C 1 - H 8 ( 40.31%) 0.6349* C 1 s( 23.41%)p 3.27( 76.54%)d 0.00( 0.05%) 0.0000 -0.4838 -0.0107 0.0012 -0.0000 0.7068 0.0087 0.0021 0.0007 -0.4081 -0.0050 -0.0012 -0.0004 -0.3148 0.0080 -0.0016 -0.0008 0.0145 -0.0008 0.0116 -0.0009 -0.0067 0.0005 -0.0084 0.0005 0.0074 -0.0012 ( 59.69%) -0.7726* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0012 -0.0000 -0.0174 0.0100 0.0076 88. (0.00838) BD*( 1) C 2 - H 3 ( 40.31%) 0.6349* C 2 s( 23.41%)p 3.27( 76.54%)d 0.00( 0.05%) 0.0000 -0.4838 -0.0107 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8161 -0.0101 -0.0024 -0.0009 0.3148 -0.0080 0.0016 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0134 -0.0010 0.0168 -0.0010 0.0074 -0.0012 ( 59.69%) -0.7726* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0012 -0.0000 0.0000 0.0201 -0.0076 89. (0.00838) BD*( 1) C 2 - H 4 ( 40.31%) 0.6349* C 2 s( 23.41%)p 3.27( 76.54%)d 0.00( 0.05%) 0.0000 -0.4838 -0.0107 0.0012 -0.0000 -0.7068 -0.0087 -0.0021 -0.0007 0.4081 0.0050 0.0012 0.0004 0.3148 -0.0080 0.0016 0.0008 0.0145 -0.0008 0.0116 -0.0009 -0.0067 0.0005 -0.0084 0.0005 0.0074 -0.0012 ( 59.69%) -0.7726* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0012 -0.0000 0.0174 -0.0100 -0.0076 90. (0.00838) BD*( 1) C 2 - H 5 ( 40.31%) 0.6349* C 2 s( 23.41%)p 3.27( 76.54%)d 0.00( 0.05%) 0.0000 -0.4838 -0.0107 0.0012 -0.0000 0.7068 0.0087 0.0021 0.0007 0.4081 0.0050 0.0012 0.0004 0.3148 -0.0080 0.0016 0.0008 -0.0145 0.0008 -0.0116 0.0009 -0.0067 0.0005 -0.0084 0.0005 0.0074 -0.0012 ( 59.69%) -0.7726* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0012 -0.0000 -0.0174 -0.0100 -0.0076 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 ======================================================================================== None exceeding thresholds 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 2. BD ( 1) C 1 - H 6 / 33. RY*( 2) C 2 0.58 1.34 0.025 2. BD ( 1) C 1 - H 6 / 88. BD*( 1) C 2 - H 3 2.64 0.90 0.043 3. BD ( 1) C 1 - H 7 / 90. BD*( 1) C 2 - H 5 2.64 0.90 0.043 4. BD ( 1) C 1 - H 8 / 89. BD*( 1) C 2 - H 4 2.64 0.90 0.043 5. BD ( 1) C 2 - H 3 / 11. RY*( 2) C 1 0.58 1.34 0.025 5. BD ( 1) C 2 - H 3 / 85. BD*( 1) C 1 - H 6 2.64 0.90 0.043 6. BD ( 1) C 2 - H 4 / 87. BD*( 1) C 1 - H 8 2.64 0.90 0.043 7. BD ( 1) C 2 - H 5 / 86. BD*( 1) C 1 - H 7 2.64 0.90 0.043 8. CR ( 1) C 1 / 35. RY*( 4) C 2 1.04 10.67 0.094 9. CR ( 1) C 2 / 13. RY*( 4) C 1 1.04 10.67 0.094 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6) 1. BD ( 1) C 1 - C 2 1.99733 -0.60710 2. BD ( 1) C 1 - H 6 1.98988 -0.49118 88(v),33(v) 3. BD ( 1) C 1 - H 7 1.98988 -0.49118 90(v) 4. BD ( 1) C 1 - H 8 1.98988 -0.49118 89(v) 5. BD ( 1) C 2 - H 3 1.98988 -0.49118 85(v),11(v) 6. BD ( 1) C 2 - H 4 1.98988 -0.49118 87(v) 7. BD ( 1) C 2 - H 5 1.98988 -0.49118 86(v) 8. CR ( 1) C 1 1.99941 -10.01880 35(v) 9. CR ( 1) C 2 1.99941 -10.01880 13(v) 10. RY*( 1) C 1 0.00109 0.85160 11. RY*( 2) C 1 0.00109 0.85160 12. RY*( 3) C 1 0.00066 1.18552 13. RY*( 4) C 1 0.00016 0.64768 14. RY*( 5) C 1 0.00000 0.33540 15. RY*( 6) C 1 0.00000 2.94728 16. RY*( 7) C 1 0.00000 23.27979 17. RY*( 8) C 1 0.00000 0.33540 18. RY*( 9) C 1 0.00000 2.94728 19. RY*( 10) C 1 0.00000 0.74231 20. RY*( 11) C 1 0.00000 0.35993 21. RY*( 12) C 1 0.00000 2.17138 22. RY*( 13) C 1 0.00000 2.80010 23. RY*( 14) C 1 0.00000 2.12144 24. RY*( 15) C 1 0.00000 2.29997 25. RY*( 16) C 1 0.00000 2.10652 26. RY*( 17) C 1 0.00000 2.31401 27. RY*( 18) C 1 0.00000 2.10746 28. RY*( 19) C 1 0.00000 2.78940 29. RY*( 20) C 1 0.00000 2.11715 30. RY*( 21) C 1 0.00000 2.73314 31. RY*( 22) C 1 0.00000 2.40140 32. RY*( 1) C 2 0.00109 0.85160 33. RY*( 2) C 2 0.00109 0.85160 34. RY*( 3) C 2 0.00066 1.18552 35. RY*( 4) C 2 0.00016 0.64768 36. RY*( 5) C 2 0.00000 0.33540 37. RY*( 6) C 2 0.00000 2.94728 38. RY*( 7) C 2 0.00000 23.27979 39. RY*( 8) C 2 0.00000 0.33540 40. RY*( 9) C 2 0.00000 2.94728 41. RY*( 10) C 2 0.00000 0.74231 42. RY*( 11) C 2 0.00000 0.35993 43. RY*( 12) C 2 0.00000 2.17138 44. RY*( 13) C 2 0.00000 2.80010 45. RY*( 14) C 2 0.00000 2.12144 46. RY*( 15) C 2 0.00000 2.29997 47. RY*( 16) C 2 0.00000 2.10652 48. RY*( 17) C 2 0.00000 2.31401 49. RY*( 18) C 2 0.00000 2.10746 50. RY*( 19) C 2 0.00000 2.78940 51. RY*( 20) C 2 0.00000 2.11715 52. RY*( 21) C 2 0.00000 2.73314 53. RY*( 22) C 2 0.00000 2.40140 54. RY*( 1) H 3 0.00094 0.64801 55. RY*( 2) H 3 0.00010 1.93730 56. RY*( 3) H 3 0.00009 1.81638 57. RY*( 4) H 3 0.00006 2.04519 58. RY*( 5) H 3 0.00001 2.69756 59. RY*( 1) H 4 0.00094 0.64801 60. RY*( 2) H 4 0.00010 1.93730 61. RY*( 3) H 4 0.00009 1.81638 62. RY*( 4) H 4 0.00006 2.04519 63. RY*( 5) H 4 0.00001 2.69756 64. RY*( 1) H 5 0.00094 0.64801 65. RY*( 2) H 5 0.00010 1.93730 66. RY*( 3) H 5 0.00009 1.81638 67. RY*( 4) H 5 0.00006 2.04519 68. RY*( 5) H 5 0.00001 2.69756 69. RY*( 1) H 6 0.00094 0.64801 70. RY*( 2) H 6 0.00010 1.93730 71. RY*( 3) H 6 0.00009 1.81638 72. RY*( 4) H 6 0.00006 2.04519 73. RY*( 5) H 6 0.00001 2.69756 74. RY*( 1) H 7 0.00094 0.64801 75. RY*( 2) H 7 0.00010 1.93730 76. RY*( 3) H 7 0.00009 1.81638 77. RY*( 4) H 7 0.00006 2.04519 78. RY*( 5) H 7 0.00001 2.69756 79. RY*( 1) H 8 0.00094 0.64801 80. RY*( 2) H 8 0.00010 1.93730 81. RY*( 3) H 8 0.00009 1.81638 82. RY*( 4) H 8 0.00006 2.04519 83. RY*( 5) H 8 0.00001 2.69756 84. BD*( 1) C 1 - C 2 0.00104 0.39351 85. BD*( 1) C 1 - H 6 0.00838 0.40441 86. BD*( 1) C 1 - H 7 0.00838 0.40441 87. BD*( 1) C 1 - H 8 0.00838 0.40441 88. BD*( 1) C 2 - H 3 0.00838 0.40441 89. BD*( 1) C 2 - H 4 0.00838 0.40441 90. BD*( 1) C 2 - H 5 0.00838 0.40441 ------------------------------- Total Lewis 17.93545 ( 99.6414%) Valence non-Lewis 0.05129 ( 0.2849%) Rydberg non-Lewis 0.01327 ( 0.0737%) ------------------------------- Total unit 1 18.00000 (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)\C2H6\ESSELMAN\07-Jun-2026 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C2H6 stagger ed-ethane D3h\\0,1\C\C,1,1.528754\H,2,1.092681044,1,111.3551239\H,2,1. 092681642,1,111.3551116,3,120.0000116,0\H,2,1.092681642,1,111.3551116, 3,-120.0000116,0\H,1,1.092681044,2,111.3551239,3,180.,0\H,1,1.09268164 2,2,111.3551116,3,-59.99998839,0\H,1,1.092681642,2,111.3551116,3,59.99 998839,0\\Version=ES64L-G16RevC.01\State=1-AG\HF=-79.8583737\RMSD=7.54 1e-10\Dipole=0.,0.,0.\Quadrupole=0.1745012,0.1745012,-0.3490024,0.,0., 0.\PG=S06 [C3(C1.C1),X(H6)]\\@ The archive entry for this job was punched. WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 1 minutes 13.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 16:28:25 2026.