Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324059/Gau-29404.inp" -scrdir="/scratch/webmo-13362/324059/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29405. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 19-Jan-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------- [Li2] - ------- Symbolic Z-matrix: Charge = -1 Multiplicity = 2 Li Li 1 B1 Variables: B1 3.02473 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 0.000000 2 3 0 0.000000 0.000000 3.024730 --------------------------------------------------------------------- Stoichiometry Li2(1-,2) Framework group D*H[C*(Li.Li)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 1.512365 2 3 0 0.000000 0.000000 -1.512365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 15.7465025 15.7465025 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 0.9004600000D+03 0.2287040374D-02 0.1344330000D+03 0.1763500289D-01 0.3043650000D+02 0.8734341430D-01 0.8626390000D+01 0.2809770460D+00 0.2483320000D+01 0.6587411078D+00 0.3031790000D+00 0.1187120194D+00 SP 3 1.00 0.000000000000 0.4868900000D+01 0.9332929951D-01 0.3276609658D-01 0.8569240000D+00 0.9430449951D+00 0.1597919833D+00 0.2432270000D+00 -0.2798269985D-02 0.8856669076D+00 SP 1 1.00 0.000000000000 0.6350700000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2436830000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.7400000000D-02 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4000000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.9004600000D+03 0.2287040374D-02 0.1344330000D+03 0.1763500289D-01 0.3043650000D+02 0.8734341430D-01 0.8626390000D+01 0.2809770460D+00 0.2483320000D+01 0.6587411078D+00 0.3031790000D+00 0.1187120194D+00 SP 3 1.00 0.000000000000 0.4868900000D+01 0.9332929951D-01 0.3276609658D-01 0.8569240000D+00 0.9430449951D+00 0.1597919833D+00 0.2432270000D+00 -0.2798269985D-02 0.8856669076D+00 SP 1 1.00 0.000000000000 0.6350700000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2436830000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.7400000000D-02 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4000000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+00 0.1000000000D+01 **** There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 4 alpha electrons 3 beta electrons nuclear repulsion energy 1.5745520682 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 54 RedAO= T EigKep= 2.03D-04 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 ExpMin= 7.40D-03 ExpMax= 9.00D+02 ExpMxC= 1.34D+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: Alpha Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) Virtual (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGU) (SGG) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 2-SGU. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2016031. 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(UB3LYP) = -15.0320859307 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.8283 S= 0.5384 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.8283, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) Virtual (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 2-SGU. Alpha occ. eigenvalues -- -1.86374 -1.86373 -0.01234 0.02048 Alpha virt. eigenvalues -- 0.05466 0.05696 0.06260 0.06260 0.06555 Alpha virt. eigenvalues -- 0.06555 0.08130 0.08656 0.08921 0.09054 Alpha virt. eigenvalues -- 0.09054 0.11539 0.11539 0.13914 0.17547 Alpha virt. eigenvalues -- 0.19071 0.19071 0.19087 0.20420 0.21214 Alpha virt. eigenvalues -- 0.21214 0.28369 0.30123 0.30123 0.31862 Alpha virt. eigenvalues -- 0.31862 0.36160 0.36160 0.40071 0.45236 Alpha virt. eigenvalues -- 0.45236 0.51772 0.56807 0.56807 0.57282 Alpha virt. eigenvalues -- 0.57927 0.57927 0.63393 1.28574 1.28575 Alpha virt. eigenvalues -- 1.30379 1.30379 1.31458 1.31458 1.32328 Alpha virt. eigenvalues -- 1.32328 1.32440 1.38510 3.64038 3.90018 Beta occ. eigenvalues -- -1.86189 -1.86187 -0.01205 Beta virt. eigenvalues -- 0.05463 0.05886 0.06268 0.06268 0.06790 Beta virt. eigenvalues -- 0.06790 0.06959 0.07900 0.09121 0.09121 Beta virt. eigenvalues -- 0.09300 0.10473 0.12477 0.12477 0.14952 Beta virt. eigenvalues -- 0.17512 0.18982 0.18982 0.20278 0.21473 Beta virt. eigenvalues -- 0.21960 0.21960 0.29108 0.30356 0.30356 Beta virt. eigenvalues -- 0.32854 0.32854 0.36935 0.36935 0.41057 Beta virt. eigenvalues -- 0.46546 0.46546 0.52933 0.56863 0.56863 Beta virt. eigenvalues -- 0.57752 0.58060 0.58060 0.63657 1.28728 Beta virt. eigenvalues -- 1.28728 1.30546 1.30547 1.31538 1.31538 Beta virt. eigenvalues -- 1.32398 1.32398 1.32600 1.38493 3.64308 Beta virt. eigenvalues -- 3.90360 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--V Eigenvalues -- -1.86374 -1.86373 -0.01234 0.02048 0.05466 1 1 Li 1S 0.43584 0.43629 -0.07409 0.05159 0.01817 2 2S 0.30143 0.29916 -0.10463 0.07534 0.02484 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00153 0.00138 -0.01447 -0.04906 0.02549 6 3S 0.01350 0.03823 0.33877 -0.25786 -0.06327 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00051 -0.03097 0.00335 -0.13213 0.11047 10 4S -0.00927 -0.01632 0.24912 -0.09066 -0.18878 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00093 0.01131 0.05362 -0.22431 -0.16309 14 5S 0.00226 0.00641 0.06817 1.56342 0.65057 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00184 -0.00249 0.02786 -0.58674 1.23721 18 6D 0 -0.00036 -0.00059 0.00193 -0.00069 -0.00176 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 0.00042 0.01167 0.01044 -0.00949 0.01018 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 Li 1S 0.43584 -0.43629 -0.07409 -0.05159 0.01817 29 2S 0.30143 -0.29916 -0.10463 -0.07534 0.02484 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 -0.00153 0.00138 0.01447 -0.04906 -0.02549 33 3S 0.01350 -0.03823 0.33877 0.25786 -0.06327 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00051 -0.03097 -0.00335 -0.13213 -0.11047 37 4S -0.00927 0.01632 0.24912 0.09066 -0.18878 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ -0.00093 0.01131 -0.05362 -0.22431 0.16309 41 5S 0.00226 -0.00641 0.06817 -1.56342 0.65057 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00184 -0.00249 -0.02786 -0.58674 -1.23721 45 6D 0 -0.00036 0.00059 0.00193 0.00069 -0.00176 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 0.00042 -0.01167 0.01044 0.00949 0.01018 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 6 7 8 9 10 (SGU)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.05696 0.06260 0.06260 0.06555 0.06555 1 1 Li 1S -0.02250 0.00000 0.00000 0.00000 0.00000 2 2S -0.03441 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.02892 0.00170 0.00000 4 2PY 0.00000 0.02892 0.00000 0.00000 0.00170 5 2PZ 0.02416 0.00000 0.00000 0.00000 0.00000 6 3S 0.18861 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14829 0.10296 0.00000 8 3PY 0.00000 0.14829 0.00000 0.00000 0.10296 9 3PZ 0.03528 0.00000 0.00000 0.00000 0.00000 10 4S -0.98716 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.12309 -0.32794 0.00000 12 4PY 0.00000 -0.12309 0.00000 0.00000 -0.32794 13 4PZ 0.62866 0.00000 0.00000 0.00000 0.00000 14 5S 29.66090 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.54356 2.33665 0.00000 16 5PY 0.00000 0.54356 0.00000 0.00000 2.33665 17 5PZ -8.12223 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00168 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 -0.00088 -0.00057 0.00000 20 6D-1 0.00000 -0.00088 0.00000 0.00000 -0.00057 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 -0.01250 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00745 0.01312 0.00000 25 7D-1 0.00000 0.00745 0.00000 0.00000 0.01312 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 Li 1S 0.02250 0.00000 0.00000 0.00000 0.00000 29 2S 0.03441 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.02892 -0.00170 0.00000 31 2PY 0.00000 0.02892 0.00000 0.00000 -0.00170 32 2PZ 0.02416 0.00000 0.00000 0.00000 0.00000 33 3S -0.18861 0.00000 0.00000 0.00000 0.00000 34 3PX 0.00000 0.00000 0.14829 -0.10296 0.00000 35 3PY 0.00000 0.14829 0.00000 0.00000 -0.10296 36 3PZ 0.03528 0.00000 0.00000 0.00000 0.00000 37 4S 0.98716 0.00000 0.00000 0.00000 0.00000 38 4PX 0.00000 0.00000 -0.12309 0.32794 0.00000 39 4PY 0.00000 -0.12309 0.00000 0.00000 0.32794 40 4PZ 0.62866 0.00000 0.00000 0.00000 0.00000 41 5S -29.66090 0.00000 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.54356 -2.33665 0.00000 43 5PY 0.00000 0.54356 0.00000 0.00000 -2.33665 44 5PZ -8.12223 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00168 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00088 -0.00057 0.00000 47 6D-1 0.00000 0.00088 0.00000 0.00000 -0.00057 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 0.01250 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 -0.00745 0.01312 0.00000 52 7D-1 0.00000 -0.00745 0.00000 0.00000 0.01312 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 11 12 13 14 15 (SGG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V Eigenvalues -- 0.08130 0.08656 0.08921 0.09054 0.09054 1 1 Li 1S -0.01950 0.02211 0.01164 0.00000 0.00000 2 2S -0.02249 0.03489 0.01788 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.10387 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.10387 5 2PZ -0.01559 -0.03801 0.13060 0.00000 0.00000 6 3S -0.12776 -0.05394 -0.09821 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.07214 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.07214 9 3PZ 0.02464 0.25894 0.12420 0.00000 0.00000 10 4S 0.86549 -1.08258 0.60908 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.63128 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.63128 13 4PZ -0.14134 -0.56204 0.77002 0.00000 0.00000 14 5S -0.56126 43.26964 -0.45278 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 -0.45874 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 -0.45874 17 5PZ 1.28505 -10.46829 -0.58631 0.00000 0.00000 18 6D 0 -0.00200 0.00351 -0.00093 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 -0.00196 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00196 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 0.02698 -0.08547 0.00472 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00642 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00642 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 Li 1S -0.01950 -0.02211 0.01164 0.00000 0.00000 29 2S -0.02249 -0.03489 0.01788 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.10387 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.10387 32 2PZ 0.01559 -0.03801 -0.13060 0.00000 0.00000 33 3S -0.12776 0.05394 -0.09821 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.07214 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.07214 36 3PZ -0.02464 0.25894 -0.12420 0.00000 0.00000 37 4S 0.86549 1.08258 0.60908 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.63128 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.63128 40 4PZ 0.14134 -0.56204 -0.77002 0.00000 0.00000 41 5S -0.56126 -43.26964 -0.45278 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 -0.45874 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 -0.45874 44 5PZ -1.28505 -10.46829 0.58631 0.00000 0.00000 45 6D 0 -0.00200 -0.00351 -0.00093 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00196 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00196 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 0.02698 0.08547 0.00472 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 -0.00642 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00642 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 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- 0.11539 0.11539 0.13914 0.17547 0.19071 1 1 Li 1S 0.00000 0.00000 -0.03897 0.00179 0.00000 2 2S 0.00000 0.00000 -0.05169 0.00404 0.00000 3 2PX 0.09466 0.00000 0.00000 0.00000 -0.10581 4 2PY 0.00000 0.09466 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00748 -0.12026 0.00000 6 3S 0.00000 0.00000 -0.09644 0.07646 0.00000 7 3PX -0.01132 0.00000 0.00000 0.00000 -0.96509 8 3PY 0.00000 -0.01132 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.40127 -0.85097 0.00000 10 4S 0.00000 0.00000 6.79711 0.18103 0.00000 11 4PX 1.42273 0.00000 0.00000 0.00000 1.06568 12 4PY 0.00000 1.42273 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -4.21448 1.45610 0.00000 14 5S 0.00000 0.00000 -1.87049 -0.18162 0.00000 15 5PX -1.16338 0.00000 0.00000 0.00000 -0.32595 16 5PY 0.00000 -1.16338 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.88641 -0.71645 0.00000 18 6D 0 0.00000 0.00000 -0.00530 0.00958 0.00000 19 6D+1 0.00272 0.00000 0.00000 0.00000 0.00043 20 6D-1 0.00000 0.00272 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 -0.02494 -0.04520 0.00000 24 7D+1 0.03733 0.00000 0.00000 0.00000 0.01579 25 7D-1 0.00000 0.03733 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 Li 1S 0.00000 0.00000 0.03897 0.00179 0.00000 29 2S 0.00000 0.00000 0.05169 0.00404 0.00000 30 2PX -0.09466 0.00000 0.00000 0.00000 -0.10581 31 2PY 0.00000 -0.09466 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 -0.00748 0.12026 0.00000 33 3S 0.00000 0.00000 0.09644 0.07646 0.00000 34 3PX 0.01132 0.00000 0.00000 0.00000 -0.96509 35 3PY 0.00000 0.01132 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.40127 0.85097 0.00000 37 4S 0.00000 0.00000 -6.79711 0.18103 0.00000 38 4PX -1.42273 0.00000 0.00000 0.00000 1.06568 39 4PY 0.00000 -1.42273 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 -4.21448 -1.45610 0.00000 41 5S 0.00000 0.00000 1.87049 -0.18162 0.00000 42 5PX 1.16338 0.00000 0.00000 0.00000 -0.32595 43 5PY 0.00000 1.16338 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.88641 0.71645 0.00000 45 6D 0 0.00000 0.00000 0.00530 0.00958 0.00000 46 6D+1 0.00272 0.00000 0.00000 0.00000 -0.00043 47 6D-1 0.00000 0.00272 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 0.02494 -0.04520 0.00000 51 7D+1 0.03733 0.00000 0.00000 0.00000 -0.01579 52 7D-1 0.00000 0.03733 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 21 22 23 24 25 (PIU)--V (SGG)--V (SGU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.19071 0.19087 0.20420 0.21214 0.21214 1 1 Li 1S 0.00000 0.07018 -0.04556 0.00000 0.00000 2 2S 0.00000 0.13226 -0.07231 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.13302 4 2PY -0.10581 0.00000 0.00000 -0.13302 0.00000 5 2PZ 0.00000 -0.02094 0.03887 0.00000 0.00000 6 3S 0.00000 -1.69779 1.05202 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.14806 8 3PY -0.96509 0.00000 0.00000 -1.14806 0.00000 9 3PZ 0.00000 -0.16138 1.43323 0.00000 0.00000 10 4S 0.00000 1.91869 -7.06586 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 1.69914 12 4PY 1.06568 0.00000 0.00000 1.69914 0.00000 13 4PZ 0.00000 -0.08985 1.63480 0.00000 0.00000 14 5S 0.00000 -0.53005 19.46702 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 -0.85343 16 5PY -0.32595 0.00000 0.00000 -0.85343 0.00000 17 5PZ 0.00000 0.38664 -4.63136 0.00000 0.00000 18 6D 0 0.00000 -0.00891 0.01801 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00122 20 6D-1 0.00043 0.00000 0.00000 -0.00122 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 -0.01931 -0.23450 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.07150 25 7D-1 0.01579 0.00000 0.00000 -0.07150 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 Li 1S 0.00000 0.07018 0.04556 0.00000 0.00000 29 2S 0.00000 0.13226 0.07231 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.13302 31 2PY -0.10581 0.00000 0.00000 0.13302 0.00000 32 2PZ 0.00000 0.02094 0.03887 0.00000 0.00000 33 3S 0.00000 -1.69779 -1.05202 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 1.14806 35 3PY -0.96509 0.00000 0.00000 1.14806 0.00000 36 3PZ 0.00000 0.16138 1.43323 0.00000 0.00000 37 4S 0.00000 1.91869 7.06586 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 -1.69914 39 4PY 1.06568 0.00000 0.00000 -1.69914 0.00000 40 4PZ 0.00000 0.08985 1.63480 0.00000 0.00000 41 5S 0.00000 -0.53005 -19.46702 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.85343 43 5PY -0.32595 0.00000 0.00000 0.85343 0.00000 44 5PZ 0.00000 -0.38664 -4.63136 0.00000 0.00000 45 6D 0 0.00000 -0.00891 -0.01801 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00122 47 6D-1 -0.00043 0.00000 0.00000 -0.00122 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 -0.01931 0.23450 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 -0.07150 52 7D-1 -0.01579 0.00000 0.00000 -0.07150 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 26 27 28 29 30 (SGU)--V (DLTG)-- (DLTG)-- (PIU)--V (PIU)--V Eigenvalues -- 0.28369 0.30123 0.30123 0.31862 0.31862 1 1 Li 1S 0.06957 0.00000 0.00000 0.00000 0.00000 2 2S 0.12140 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00417 4 2PY 0.00000 0.00000 0.00000 -0.00417 0.00000 5 2PZ 0.10465 0.00000 0.00000 0.00000 0.00000 6 3S -1.50338 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.30122 8 3PY 0.00000 0.00000 0.00000 0.30122 0.00000 9 3PZ 0.97312 0.00000 0.00000 0.00000 0.00000 10 4S 5.69804 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.16641 12 4PY 0.00000 0.00000 0.00000 -0.16641 0.00000 13 4PZ -2.84208 0.00000 0.00000 0.00000 0.00000 14 5S -5.17029 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.02632 16 5PY 0.00000 0.00000 0.00000 0.02632 0.00000 17 5PZ 1.43359 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00130 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01735 20 6D-1 0.00000 0.00000 0.00000 -0.01735 0.00000 21 6D+2 0.00000 -0.02943 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 -0.02943 0.00000 0.00000 23 7D 0 0.32471 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.62278 25 7D-1 0.00000 0.00000 0.00000 0.62278 0.00000 26 7D+2 0.00000 0.65844 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.65844 0.00000 0.00000 28 2 Li 1S -0.06957 0.00000 0.00000 0.00000 0.00000 29 2S -0.12140 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 -0.00417 31 2PY 0.00000 0.00000 0.00000 -0.00417 0.00000 32 2PZ 0.10465 0.00000 0.00000 0.00000 0.00000 33 3S 1.50338 0.00000 0.00000 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.30122 35 3PY 0.00000 0.00000 0.00000 0.30122 0.00000 36 3PZ 0.97312 0.00000 0.00000 0.00000 0.00000 37 4S -5.69804 0.00000 0.00000 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 -0.16641 39 4PY 0.00000 0.00000 0.00000 -0.16641 0.00000 40 4PZ -2.84208 0.00000 0.00000 0.00000 0.00000 41 5S 5.17029 0.00000 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.02632 43 5PY 0.00000 0.00000 0.00000 0.02632 0.00000 44 5PZ 1.43359 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00130 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.01735 47 6D-1 0.00000 0.00000 0.00000 0.01735 0.00000 48 6D+2 0.00000 -0.02943 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 -0.02943 0.00000 0.00000 50 7D 0 -0.32471 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 -0.62278 52 7D-1 0.00000 0.00000 0.00000 -0.62278 0.00000 53 7D+2 0.00000 0.65844 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.65844 0.00000 0.00000 31 32 33 34 35 (DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.36160 0.36160 0.40071 0.45236 0.45236 1 1 Li 1S 0.00000 0.00000 -0.00675 0.00000 0.00000 2 2S 0.00000 0.00000 -0.02915 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.14396 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.14396 5 2PZ 0.00000 0.00000 0.19960 0.00000 0.00000 6 3S 0.00000 0.00000 0.82059 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.45400 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.45400 9 3PZ 0.00000 0.00000 -0.50144 0.00000 0.00000 10 4S 0.00000 0.00000 -0.53145 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.31141 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.31141 13 4PZ 0.00000 0.00000 0.81619 0.00000 0.00000 14 5S 0.00000 0.00000 0.03373 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.14655 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.14655 17 5PZ 0.00000 0.00000 -0.36472 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.02533 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 -0.04616 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.04616 21 6D+2 -0.03165 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 -0.03165 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.80129 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 1.20636 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 1.20636 26 7D+2 0.80430 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.80430 0.00000 0.00000 0.00000 28 2 Li 1S 0.00000 0.00000 -0.00675 0.00000 0.00000 29 2S 0.00000 0.00000 -0.02915 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.14396 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.14396 32 2PZ 0.00000 0.00000 -0.19960 0.00000 0.00000 33 3S 0.00000 0.00000 0.82059 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.45400 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.45400 36 3PZ 0.00000 0.00000 0.50144 0.00000 0.00000 37 4S 0.00000 0.00000 -0.53145 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.31141 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.31141 40 4PZ 0.00000 0.00000 -0.81619 0.00000 0.00000 41 5S 0.00000 0.00000 0.03373 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 -0.14655 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 -0.14655 44 5PZ 0.00000 0.00000 0.36472 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.02533 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 -0.04616 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 -0.04616 48 6D+2 0.03165 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.03165 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 -0.80129 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 1.20636 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 1.20636 53 7D+2 -0.80430 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 -0.80430 0.00000 0.00000 0.00000 36 37 38 39 40 (SGU)--V (PIU)--V (PIU)--V (SGU)--V (PIG)--V Eigenvalues -- 0.51772 0.56807 0.56807 0.57282 0.57927 1 1 Li 1S 0.06999 0.00000 0.00000 0.04904 0.00000 2 2S 0.17963 0.00000 0.00000 0.09998 0.00000 3 2PX 0.00000 0.00000 -0.90792 0.00000 -0.90832 4 2PY 0.00000 -0.90792 0.00000 0.00000 0.00000 5 2PZ -0.56092 0.00000 0.00000 0.70429 0.00000 6 3S -3.18023 0.00000 0.00000 -1.53717 0.00000 7 3PX 0.00000 0.00000 0.97986 0.00000 1.40905 8 3PY 0.00000 0.97986 0.00000 0.00000 0.00000 9 3PZ 4.79248 0.00000 0.00000 1.43566 0.00000 10 4S -2.14657 0.00000 0.00000 -2.75965 0.00000 11 4PX 0.00000 0.00000 -0.56801 0.00000 -0.92754 12 4PY 0.00000 -0.56801 0.00000 0.00000 0.00000 13 4PZ -0.45296 0.00000 0.00000 1.15903 0.00000 14 5S 8.77895 0.00000 0.00000 2.79899 0.00000 15 5PX 0.00000 0.00000 0.14541 0.00000 0.41449 16 5PY 0.00000 0.14541 0.00000 0.00000 0.00000 17 5PZ -1.97677 0.00000 0.00000 -0.74180 0.00000 18 6D 0 0.04170 0.00000 0.00000 0.04932 0.00000 19 6D+1 0.00000 0.00000 -0.01190 0.00000 0.00749 20 6D-1 0.00000 -0.01190 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 -1.76146 0.00000 0.00000 -1.24447 0.00000 24 7D+1 0.00000 0.00000 0.03007 0.00000 -0.33505 25 7D-1 0.00000 0.03007 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 Li 1S -0.06999 0.00000 0.00000 -0.04904 0.00000 29 2S -0.17963 0.00000 0.00000 -0.09998 0.00000 30 2PX 0.00000 0.00000 -0.90792 0.00000 0.90832 31 2PY 0.00000 -0.90792 0.00000 0.00000 0.00000 32 2PZ -0.56092 0.00000 0.00000 0.70429 0.00000 33 3S 3.18023 0.00000 0.00000 1.53717 0.00000 34 3PX 0.00000 0.00000 0.97986 0.00000 -1.40905 35 3PY 0.00000 0.97986 0.00000 0.00000 0.00000 36 3PZ 4.79248 0.00000 0.00000 1.43566 0.00000 37 4S 2.14657 0.00000 0.00000 2.75965 0.00000 38 4PX 0.00000 0.00000 -0.56801 0.00000 0.92754 39 4PY 0.00000 -0.56801 0.00000 0.00000 0.00000 40 4PZ -0.45296 0.00000 0.00000 1.15903 0.00000 41 5S -8.77895 0.00000 0.00000 -2.79899 0.00000 42 5PX 0.00000 0.00000 0.14541 0.00000 -0.41449 43 5PY 0.00000 0.14541 0.00000 0.00000 0.00000 44 5PZ -1.97677 0.00000 0.00000 -0.74180 0.00000 45 6D 0 -0.04170 0.00000 0.00000 -0.04932 0.00000 46 6D+1 0.00000 0.00000 0.01190 0.00000 0.00749 47 6D-1 0.00000 0.01190 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 1.76146 0.00000 0.00000 1.24447 0.00000 51 7D+1 0.00000 0.00000 -0.03007 0.00000 -0.33505 52 7D-1 0.00000 -0.03007 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 41 42 43 44 45 (PIG)--V (SGG)--V (DLTG)-- (DLTG)-- (DLTU)-- Eigenvalues -- 0.57927 0.63393 1.28574 1.28575 1.30379 1 1 Li 1S 0.00000 0.01758 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00497 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.90832 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.96942 0.00000 0.00000 0.00000 6 3S 0.00000 0.54900 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.40905 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.97320 0.00000 0.00000 0.00000 10 4S 0.00000 -0.50376 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.92754 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.49156 0.00000 0.00000 0.00000 14 5S 0.00000 0.14337 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.41449 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.15992 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00350 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00749 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.79035 0.00000 0.80273 22 6D-2 0.00000 0.00000 0.00000 0.79035 0.00000 23 7D 0 0.00000 -0.37338 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.33505 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.30094 0.00000 -0.39226 27 7D-2 0.00000 0.00000 0.00000 -0.30094 0.00000 28 2 Li 1S 0.00000 0.01758 0.00000 0.00000 0.00000 29 2S 0.00000 -0.00497 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.90832 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.96942 0.00000 0.00000 0.00000 33 3S 0.00000 0.54900 0.00000 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -1.40905 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 -0.97320 0.00000 0.00000 0.00000 37 4S 0.00000 -0.50376 0.00000 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.92754 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.49156 0.00000 0.00000 0.00000 41 5S 0.00000 0.14337 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY -0.41449 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 -0.15992 0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00350 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00749 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.79035 0.00000 -0.80273 49 6D-2 0.00000 0.00000 0.00000 0.79035 0.00000 50 7D 0 0.00000 -0.37338 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 -0.33505 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 -0.30094 0.00000 0.39226 54 7D-2 0.00000 0.00000 0.00000 -0.30094 0.00000 46 47 48 49 50 (DLTU)-- (PIU)--V (PIU)--V (PIG)--V (PIG)--V Eigenvalues -- 1.30379 1.31458 1.31458 1.32328 1.32328 1 1 Li 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 0.00000 0.00000 -0.02586 -0.01969 0.00000 4 2PY 0.00000 -0.02586 0.00000 0.00000 -0.01969 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 0.00000 0.00000 -0.04958 0.21895 0.00000 8 3PY 0.00000 -0.04958 0.00000 0.00000 0.21895 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 0.00000 0.00000 0.01046 0.11149 0.00000 12 4PY 0.00000 0.01046 0.00000 0.00000 0.11149 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 0.00000 0.00000 0.00412 -0.05166 0.00000 16 5PY 0.00000 0.00412 0.00000 0.00000 -0.05166 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 0.00000 0.00000 0.81032 0.81674 0.00000 20 6D-1 0.00000 0.81032 0.00000 0.00000 0.81674 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.80273 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 -0.34009 -0.60178 0.00000 25 7D-1 0.00000 -0.34009 0.00000 0.00000 -0.60178 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 -0.39226 0.00000 0.00000 0.00000 0.00000 28 2 Li 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 0.00000 0.00000 -0.02586 0.01969 0.00000 31 2PY 0.00000 -0.02586 0.00000 0.00000 0.01969 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 0.00000 0.00000 -0.04958 -0.21895 0.00000 35 3PY 0.00000 -0.04958 0.00000 0.00000 -0.21895 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 0.00000 0.00000 0.01046 -0.11149 0.00000 39 4PY 0.00000 0.01046 0.00000 0.00000 -0.11149 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 0.00000 0.00000 0.00412 0.05166 0.00000 43 5PY 0.00000 0.00412 0.00000 0.00000 0.05166 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 -0.81032 0.81674 0.00000 47 6D-1 0.00000 -0.81032 0.00000 0.00000 0.81674 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 -0.80273 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 0.34009 -0.60178 0.00000 52 7D-1 0.00000 0.34009 0.00000 0.00000 -0.60178 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.39226 0.00000 0.00000 0.00000 0.00000 51 52 53 54 (SGG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 1.32440 1.38510 3.64038 3.90018 1 1 Li 1S 0.02613 0.00897 -1.16719 1.19100 2 2S -0.01277 0.02064 1.28537 -1.39987 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.14695 0.00092 -0.03337 0.02010 6 3S 0.44448 -0.64793 -0.38163 1.47056 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.04325 0.97141 0.01225 -1.35785 10 4S -0.30458 -1.79652 0.29550 -0.35008 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.21262 0.59941 -0.02646 0.37259 14 5S 0.03670 2.82485 -0.07344 -0.32619 15 5PX 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.09985 -0.70141 0.05834 0.04157 18 6D 0 0.85509 0.82264 0.02915 -0.03708 19 6D+1 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.60360 -0.75552 -0.01531 0.53784 24 7D+1 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 28 2 Li 1S 0.02613 -0.00897 -1.16719 -1.19100 29 2S -0.01277 -0.02064 1.28537 1.39987 30 2PX 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.14695 0.00092 0.03337 0.02010 33 3S 0.44448 0.64793 -0.38163 -1.47056 34 3PX 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.04325 0.97141 -0.01225 -1.35785 37 4S -0.30458 1.79652 0.29550 0.35008 38 4PX 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 40 4PZ -0.21262 0.59941 0.02646 0.37259 41 5S 0.03670 -2.82485 -0.07344 0.32619 42 5PX 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.09985 -0.70141 -0.05834 0.04157 45 6D 0 0.85509 -0.82264 0.02915 0.03708 46 6D+1 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.60360 0.75552 -0.01531 -0.53784 51 7D+1 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--V (SGG)--V Eigenvalues -- -1.86189 -1.86187 -0.01205 0.05463 0.05886 1 1 Li 1S 0.43545 0.43592 -0.07514 0.02034 0.01011 2 2S 0.30176 0.29947 -0.10535 0.02759 0.01343 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00173 0.00154 -0.05303 -0.01446 0.01910 6 3S 0.01364 0.03905 0.31377 -0.04286 -0.00685 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00102 -0.03209 -0.10534 -0.05604 0.11214 10 4S -0.00935 -0.01705 0.19967 -0.81511 -0.27931 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00121 0.01198 -0.01128 0.39366 -0.21588 14 5S 0.00225 0.00556 0.04779 16.34378 0.73726 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00199 -0.00236 -0.01819 -4.74395 1.14317 18 6D 0 -0.00034 -0.00055 0.00308 0.00070 -0.00141 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 0.00049 0.01182 0.01461 -0.00415 0.00216 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 Li 1S 0.43545 -0.43592 -0.07514 -0.02034 0.01011 29 2S 0.30176 -0.29947 -0.10535 -0.02759 0.01343 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 -0.00173 0.00154 0.05303 -0.01446 -0.01910 33 3S 0.01364 -0.03905 0.31377 0.04286 -0.00685 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00102 -0.03209 0.10534 -0.05604 -0.11214 37 4S -0.00935 0.01705 0.19967 0.81511 -0.27931 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ -0.00121 0.01198 0.01128 0.39366 0.21588 41 5S 0.00225 -0.00556 0.04779 -16.34378 0.73726 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00199 -0.00236 0.01819 -4.74395 -1.14317 45 6D 0 -0.00034 0.00055 0.00308 -0.00070 -0.00141 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 0.00049 -0.01182 0.01461 0.00415 0.00216 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 6 7 8 9 10 (PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 0.06268 0.06268 0.06790 0.06790 0.06959 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.04015 2 2S 0.00000 0.00000 0.00000 0.00000 -0.05793 3 2PX 0.00000 0.02459 0.00000 -0.00173 0.00000 4 2PY 0.02459 0.00000 -0.00173 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.03373 6 3S 0.00000 0.00000 0.00000 0.00000 0.25972 7 3PX 0.00000 0.13359 0.00000 0.10088 0.00000 8 3PY 0.13359 0.00000 0.10088 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07837 10 4S 0.00000 0.00000 0.00000 0.00000 -0.84410 11 4PX 0.00000 -0.14032 0.00000 -0.37404 0.00000 12 4PY -0.14032 0.00000 -0.37404 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.44199 14 5S 0.00000 0.00000 0.00000 0.00000 33.44941 15 5PX 0.00000 0.55988 0.00000 2.37525 0.00000 16 5PY 0.55988 0.00000 2.37525 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 -8.66219 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00195 19 6D+1 0.00000 -0.00026 0.00000 -0.00039 0.00000 20 6D-1 -0.00026 0.00000 -0.00039 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 -0.02988 24 7D+1 0.00000 -0.00600 0.00000 0.00657 0.00000 25 7D-1 -0.00600 0.00000 0.00657 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 Li 1S 0.00000 0.00000 0.00000 0.00000 0.04015 29 2S 0.00000 0.00000 0.00000 0.00000 0.05793 30 2PX 0.00000 0.02459 0.00000 0.00173 0.00000 31 2PY 0.02459 0.00000 0.00173 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.03373 33 3S 0.00000 0.00000 0.00000 0.00000 -0.25972 34 3PX 0.00000 0.13359 0.00000 -0.10088 0.00000 35 3PY 0.13359 0.00000 -0.10088 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.07837 37 4S 0.00000 0.00000 0.00000 0.00000 0.84410 38 4PX 0.00000 -0.14032 0.00000 0.37404 0.00000 39 4PY -0.14032 0.00000 0.37404 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.44199 41 5S 0.00000 0.00000 0.00000 0.00000 -33.44941 42 5PX 0.00000 0.55988 0.00000 -2.37525 0.00000 43 5PY 0.55988 0.00000 -2.37525 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.00000 -8.66219 45 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00195 46 6D+1 0.00000 0.00026 0.00000 -0.00039 0.00000 47 6D-1 0.00026 0.00000 -0.00039 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 0.02988 51 7D+1 0.00000 0.00600 0.00000 0.00657 0.00000 52 7D-1 0.00600 0.00000 0.00657 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 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V Eigenvalues -- 0.07900 0.09121 0.09121 0.09300 0.10473 1 1 Li 1S -0.01603 0.00000 0.00000 0.03833 -0.00265 2 2S -0.01835 0.00000 0.00000 0.05761 0.00302 3 2PX 0.00000 0.00000 0.10371 0.00000 0.00000 4 2PY 0.00000 0.10371 0.00000 0.00000 0.00000 5 2PZ -0.03148 0.00000 0.00000 -0.05200 0.12433 6 3S -0.12821 0.00000 0.00000 -0.13320 -0.15034 7 3PX 0.00000 0.00000 0.05557 0.00000 0.00000 8 3PY 0.00000 0.05557 0.00000 0.00000 0.00000 9 3PZ -0.00483 0.00000 0.00000 0.32106 0.07918 10 4S 0.75325 0.00000 0.00000 -0.95026 0.89033 11 4PX 0.00000 0.00000 0.64189 0.00000 0.00000 12 4PY 0.00000 0.64189 0.00000 0.00000 0.00000 13 4PZ -0.20727 0.00000 0.00000 -0.80123 0.77592 14 5S -0.44035 0.00000 0.00000 37.35075 -0.50411 15 5PX 0.00000 0.00000 -0.43973 0.00000 0.00000 16 5PY 0.00000 -0.43973 0.00000 0.00000 0.00000 17 5PZ 1.43900 0.00000 0.00000 -8.92630 -0.33421 18 6D 0 -0.00130 0.00000 0.00000 0.00340 -0.00051 19 6D+1 0.00000 0.00000 -0.00106 0.00000 0.00000 20 6D-1 0.00000 -0.00106 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 0.02782 0.00000 0.00000 -0.07821 -0.02312 24 7D+1 0.00000 0.00000 -0.02357 0.00000 0.00000 25 7D-1 0.00000 -0.02357 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 Li 1S -0.01603 0.00000 0.00000 -0.03833 -0.00265 29 2S -0.01835 0.00000 0.00000 -0.05761 0.00302 30 2PX 0.00000 0.00000 0.10371 0.00000 0.00000 31 2PY 0.00000 0.10371 0.00000 0.00000 0.00000 32 2PZ 0.03148 0.00000 0.00000 -0.05200 -0.12433 33 3S -0.12821 0.00000 0.00000 0.13320 -0.15034 34 3PX 0.00000 0.00000 0.05557 0.00000 0.00000 35 3PY 0.00000 0.05557 0.00000 0.00000 0.00000 36 3PZ 0.00483 0.00000 0.00000 0.32106 -0.07918 37 4S 0.75325 0.00000 0.00000 0.95026 0.89033 38 4PX 0.00000 0.00000 0.64189 0.00000 0.00000 39 4PY 0.00000 0.64189 0.00000 0.00000 0.00000 40 4PZ 0.20727 0.00000 0.00000 -0.80123 -0.77592 41 5S -0.44035 0.00000 0.00000 -37.35075 -0.50411 42 5PX 0.00000 0.00000 -0.43973 0.00000 0.00000 43 5PY 0.00000 -0.43973 0.00000 0.00000 0.00000 44 5PZ -1.43900 0.00000 0.00000 -8.92630 0.33421 45 6D 0 -0.00130 0.00000 0.00000 -0.00340 -0.00051 46 6D+1 0.00000 0.00000 0.00106 0.00000 0.00000 47 6D-1 0.00000 0.00106 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 0.02782 0.00000 0.00000 0.07821 -0.02312 51 7D+1 0.00000 0.00000 0.02357 0.00000 0.00000 52 7D-1 0.00000 0.02357 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 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- 0.12477 0.12477 0.14952 0.17512 0.18982 1 1 Li 1S 0.00000 0.00000 -0.03790 -0.02665 0.00000 2 2S 0.00000 0.00000 -0.04982 -0.05406 0.00000 3 2PX 0.09285 0.00000 0.00000 0.00000 -0.10296 4 2PY 0.00000 0.09285 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.01475 -0.09303 0.00000 6 3S 0.00000 0.00000 -0.13516 0.85186 0.00000 7 3PX -0.04860 0.00000 0.00000 0.00000 -0.94789 8 3PY 0.00000 -0.04860 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.30012 -0.64833 0.00000 10 4S 0.00000 0.00000 7.17823 -0.76938 0.00000 11 4PX 1.49454 0.00000 0.00000 0.00000 1.05178 12 4PY 0.00000 1.49454 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -4.26788 1.32869 0.00000 14 5S 0.00000 0.00000 -3.35272 0.10794 0.00000 15 5PX -1.11672 0.00000 0.00000 0.00000 -0.32369 16 5PY 0.00000 -1.11672 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 1.22089 -0.83263 0.00000 18 6D 0 0.00000 0.00000 -0.00715 0.01448 0.00000 19 6D+1 0.00438 0.00000 0.00000 0.00000 0.00110 20 6D-1 0.00000 0.00438 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 -0.00410 -0.01703 0.00000 24 7D+1 0.00161 0.00000 0.00000 0.00000 0.05606 25 7D-1 0.00000 0.00161 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 Li 1S 0.00000 0.00000 0.03790 -0.02665 0.00000 29 2S 0.00000 0.00000 0.04982 -0.05406 0.00000 30 2PX -0.09285 0.00000 0.00000 0.00000 -0.10296 31 2PY 0.00000 -0.09285 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 -0.01475 0.09303 0.00000 33 3S 0.00000 0.00000 0.13516 0.85186 0.00000 34 3PX 0.04860 0.00000 0.00000 0.00000 -0.94789 35 3PY 0.00000 0.04860 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.30012 0.64833 0.00000 37 4S 0.00000 0.00000 -7.17823 -0.76938 0.00000 38 4PX -1.49454 0.00000 0.00000 0.00000 1.05178 39 4PY 0.00000 -1.49454 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 -4.26788 -1.32869 0.00000 41 5S 0.00000 0.00000 3.35272 0.10794 0.00000 42 5PX 1.11672 0.00000 0.00000 0.00000 -0.32369 43 5PY 0.00000 1.11672 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 1.22089 0.83263 0.00000 45 6D 0 0.00000 0.00000 0.00715 0.01448 0.00000 46 6D+1 0.00438 0.00000 0.00000 0.00000 -0.00110 47 6D-1 0.00000 0.00438 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 0.00410 -0.01703 0.00000 51 7D+1 0.00161 0.00000 0.00000 0.00000 -0.05606 52 7D-1 0.00000 0.00161 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 21 22 23 24 25 (PIU)--V (SGG)--V (SGU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.18982 0.20278 0.21473 0.21960 0.21960 1 1 Li 1S 0.00000 0.06826 -0.05775 0.00000 0.00000 2 2S 0.00000 0.12374 -0.08687 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.14078 4 2PY -0.10296 0.00000 0.00000 -0.14078 0.00000 5 2PZ 0.00000 -0.08286 0.03225 0.00000 0.00000 6 3S 0.00000 -1.48707 1.11759 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.16620 8 3PY -0.94789 0.00000 0.00000 -1.16620 0.00000 9 3PZ 0.00000 -0.54674 1.45901 0.00000 0.00000 10 4S 0.00000 1.69850 -7.13962 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 1.62426 12 4PY 1.05178 0.00000 0.00000 1.62426 0.00000 13 4PZ 0.00000 0.54093 1.67934 0.00000 0.00000 14 5S 0.00000 -0.50746 18.95080 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 -0.80724 16 5PY -0.32369 0.00000 0.00000 -0.80724 0.00000 17 5PZ 0.00000 0.02009 -4.51042 0.00000 0.00000 18 6D 0 0.00000 -0.00302 0.01833 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00136 20 6D-1 0.00110 0.00000 0.00000 -0.00136 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 -0.01315 -0.29890 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.02672 25 7D-1 0.05606 0.00000 0.00000 -0.02672 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 Li 1S 0.00000 0.06826 0.05775 0.00000 0.00000 29 2S 0.00000 0.12374 0.08687 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.14078 31 2PY -0.10296 0.00000 0.00000 0.14078 0.00000 32 2PZ 0.00000 0.08286 0.03225 0.00000 0.00000 33 3S 0.00000 -1.48707 -1.11759 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 1.16620 35 3PY -0.94789 0.00000 0.00000 1.16620 0.00000 36 3PZ 0.00000 0.54674 1.45901 0.00000 0.00000 37 4S 0.00000 1.69850 7.13962 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 -1.62426 39 4PY 1.05178 0.00000 0.00000 -1.62426 0.00000 40 4PZ 0.00000 -0.54093 1.67934 0.00000 0.00000 41 5S 0.00000 -0.50746 -18.95080 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.80724 43 5PY -0.32369 0.00000 0.00000 0.80724 0.00000 44 5PZ 0.00000 -0.02009 -4.51042 0.00000 0.00000 45 6D 0 0.00000 -0.00302 -0.01833 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00136 47 6D-1 -0.00110 0.00000 0.00000 -0.00136 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 -0.01315 0.29890 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 -0.02672 52 7D-1 -0.05606 0.00000 0.00000 -0.02672 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 26 27 28 29 30 (SGU)--V (DLTG)-- (DLTG)-- (PIU)--V (PIU)--V Eigenvalues -- 0.29108 0.30356 0.30356 0.32854 0.32854 1 1 Li 1S 0.06379 0.00000 0.00000 0.00000 0.00000 2 2S 0.11816 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.02085 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.02085 5 2PZ 0.13205 0.00000 0.00000 0.00000 0.00000 6 3S -1.50632 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.35727 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.35727 9 3PZ 1.20655 0.00000 0.00000 0.00000 0.00000 10 4S 5.06442 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.20060 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.20060 13 4PZ -2.66919 0.00000 0.00000 0.00000 0.00000 14 5S -3.94055 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.03627 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.03627 17 5PZ 1.13624 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00328 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 -0.01726 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01726 21 6D+2 0.00000 -0.03054 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 -0.03054 0.00000 0.00000 23 7D 0 0.23249 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.61951 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.61951 26 7D+2 0.00000 0.65886 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.65886 0.00000 0.00000 28 2 Li 1S -0.06379 0.00000 0.00000 0.00000 0.00000 29 2S -0.11816 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.02085 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.02085 32 2PZ 0.13205 0.00000 0.00000 0.00000 0.00000 33 3S 1.50632 0.00000 0.00000 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.35727 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.35727 36 3PZ 1.20655 0.00000 0.00000 0.00000 0.00000 37 4S -5.06442 0.00000 0.00000 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 -0.20060 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 -0.20060 40 4PZ -2.66919 0.00000 0.00000 0.00000 0.00000 41 5S 3.94055 0.00000 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.03627 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.03627 44 5PZ 1.13624 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00328 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.01726 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.01726 48 6D+2 0.00000 -0.03054 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 -0.03054 0.00000 0.00000 50 7D 0 -0.23249 0.00000 0.00000 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 -0.61951 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 -0.61951 53 7D+2 0.00000 0.65886 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.65886 0.00000 0.00000 31 32 33 34 35 (DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.36935 0.36935 0.41057 0.46546 0.46546 1 1 Li 1S 0.00000 0.00000 -0.00610 0.00000 0.00000 2 2S 0.00000 0.00000 -0.02778 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.13797 4 2PY 0.00000 0.00000 0.00000 -0.13797 0.00000 5 2PZ 0.00000 0.00000 0.19622 0.00000 0.00000 6 3S 0.00000 0.00000 0.79565 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.40644 8 3PY 0.00000 0.00000 0.00000 -0.40644 0.00000 9 3PZ 0.00000 0.00000 -0.54326 0.00000 0.00000 10 4S 0.00000 0.00000 -0.51802 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.33754 12 4PY 0.00000 0.00000 0.00000 -0.33754 0.00000 13 4PZ 0.00000 0.00000 0.83346 0.00000 0.00000 14 5S 0.00000 0.00000 0.03175 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.15807 16 5PY 0.00000 0.00000 0.00000 0.15807 0.00000 17 5PZ 0.00000 0.00000 -0.37365 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.02160 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.04333 20 6D-1 0.00000 0.00000 0.00000 -0.04333 0.00000 21 6D+2 -0.03164 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 -0.03164 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.79710 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 1.20619 25 7D-1 0.00000 0.00000 0.00000 1.20619 0.00000 26 7D+2 0.80430 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.80430 0.00000 0.00000 0.00000 28 2 Li 1S 0.00000 0.00000 -0.00610 0.00000 0.00000 29 2S 0.00000 0.00000 -0.02778 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.13797 31 2PY 0.00000 0.00000 0.00000 0.13797 0.00000 32 2PZ 0.00000 0.00000 -0.19622 0.00000 0.00000 33 3S 0.00000 0.00000 0.79565 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.40644 35 3PY 0.00000 0.00000 0.00000 0.40644 0.00000 36 3PZ 0.00000 0.00000 0.54326 0.00000 0.00000 37 4S 0.00000 0.00000 -0.51802 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.33754 39 4PY 0.00000 0.00000 0.00000 0.33754 0.00000 40 4PZ 0.00000 0.00000 -0.83346 0.00000 0.00000 41 5S 0.00000 0.00000 0.03175 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 -0.15807 43 5PY 0.00000 0.00000 0.00000 -0.15807 0.00000 44 5PZ 0.00000 0.00000 0.37365 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.02160 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 -0.04333 47 6D-1 0.00000 0.00000 0.00000 -0.04333 0.00000 48 6D+2 0.03164 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.03164 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 -0.79710 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 1.20619 52 7D-1 0.00000 0.00000 0.00000 1.20619 0.00000 53 7D+2 -0.80430 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 -0.80430 0.00000 0.00000 0.00000 36 37 38 39 40 (SGU)--V (PIU)--V (PIU)--V (SGU)--V (PIG)--V Eigenvalues -- 0.52933 0.56863 0.56863 0.57752 0.58060 1 1 Li 1S 0.06850 0.00000 0.00000 0.05108 0.00000 2 2S 0.17239 0.00000 0.00000 0.10661 0.00000 3 2PX 0.00000 -0.90828 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.90828 0.00000 -0.90834 5 2PZ -0.60304 0.00000 0.00000 0.66418 0.00000 6 3S -3.08680 0.00000 0.00000 -1.67092 0.00000 7 3PX 0.00000 0.98088 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.98088 0.00000 1.40818 9 3PZ 4.66503 0.00000 0.00000 1.64907 0.00000 10 4S -1.93671 0.00000 0.00000 -2.96640 0.00000 11 4PX 0.00000 -0.56697 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.56697 0.00000 -0.92220 13 4PZ -0.50987 0.00000 0.00000 1.18798 0.00000 14 5S 8.38917 0.00000 0.00000 3.35101 0.00000 15 5PX 0.00000 0.14515 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.14515 0.00000 0.41179 17 5PZ -1.88307 0.00000 0.00000 -0.87133 0.00000 18 6D 0 0.04036 0.00000 0.00000 0.04674 0.00000 19 6D+1 0.00000 -0.00834 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.00834 0.00000 0.01039 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 -1.68525 0.00000 0.00000 -1.35026 0.00000 24 7D+1 0.00000 0.03712 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.03712 0.00000 -0.33964 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 Li 1S -0.06850 0.00000 0.00000 -0.05108 0.00000 29 2S -0.17239 0.00000 0.00000 -0.10661 0.00000 30 2PX 0.00000 -0.90828 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 -0.90828 0.00000 0.90834 32 2PZ -0.60304 0.00000 0.00000 0.66418 0.00000 33 3S 3.08680 0.00000 0.00000 1.67092 0.00000 34 3PX 0.00000 0.98088 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.98088 0.00000 -1.40818 36 3PZ 4.66503 0.00000 0.00000 1.64907 0.00000 37 4S 1.93671 0.00000 0.00000 2.96640 0.00000 38 4PX 0.00000 -0.56697 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 -0.56697 0.00000 0.92220 40 4PZ -0.50987 0.00000 0.00000 1.18798 0.00000 41 5S -8.38917 0.00000 0.00000 -3.35101 0.00000 42 5PX 0.00000 0.14515 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.14515 0.00000 -0.41179 44 5PZ -1.88307 0.00000 0.00000 -0.87133 0.00000 45 6D 0 -0.04036 0.00000 0.00000 -0.04674 0.00000 46 6D+1 0.00000 0.00834 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00834 0.00000 0.01039 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 1.68525 0.00000 0.00000 1.35026 0.00000 51 7D+1 0.00000 -0.03712 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 -0.03712 0.00000 -0.33964 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 41 42 43 44 45 (PIG)--V (SGG)--V (DLTG)-- (DLTG)-- (DLTU)-- Eigenvalues -- 0.58060 0.63657 1.28728 1.28728 1.30546 1 1 Li 1S 0.00000 -0.01779 0.00000 0.00000 0.00000 2 2S 0.00000 0.00497 0.00000 0.00000 0.00000 3 2PX -0.90834 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.96975 0.00000 0.00000 0.00000 6 3S 0.00000 -0.54682 0.00000 0.00000 0.00000 7 3PX 1.40818 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.96590 0.00000 0.00000 0.00000 10 4S 0.00000 0.49412 0.00000 0.00000 0.00000 11 4PX -0.92220 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.48325 0.00000 0.00000 0.00000 14 5S 0.00000 -0.13946 0.00000 0.00000 0.00000 15 5PX 0.41179 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 -0.15805 0.00000 0.00000 0.00000 18 6D 0 0.00000 -0.00681 0.00000 0.00000 0.00000 19 6D+1 0.01039 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 0.79030 0.00000 0.80273 22 6D-2 0.00000 0.00000 0.00000 0.79030 0.00000 23 7D 0 0.00000 0.38055 0.00000 0.00000 0.00000 24 7D+1 -0.33964 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 -0.30001 0.00000 -0.39228 27 7D-2 0.00000 0.00000 0.00000 -0.30001 0.00000 28 2 Li 1S 0.00000 -0.01779 0.00000 0.00000 0.00000 29 2S 0.00000 0.00497 0.00000 0.00000 0.00000 30 2PX 0.90834 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 -0.96975 0.00000 0.00000 0.00000 33 3S 0.00000 -0.54682 0.00000 0.00000 0.00000 34 3PX -1.40818 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.96590 0.00000 0.00000 0.00000 37 4S 0.00000 0.49412 0.00000 0.00000 0.00000 38 4PX 0.92220 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 -0.48325 0.00000 0.00000 0.00000 41 5S 0.00000 -0.13946 0.00000 0.00000 0.00000 42 5PX -0.41179 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.15805 0.00000 0.00000 0.00000 45 6D 0 0.00000 -0.00681 0.00000 0.00000 0.00000 46 6D+1 0.01039 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 0.79030 0.00000 -0.80273 49 6D-2 0.00000 0.00000 0.00000 0.79030 0.00000 50 7D 0 0.00000 0.38055 0.00000 0.00000 0.00000 51 7D+1 -0.33964 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 -0.30001 0.00000 0.39228 54 7D-2 0.00000 0.00000 0.00000 -0.30001 0.00000 46 47 48 49 50 (DLTU)-- (PIU)--V (PIU)--V (PIG)--V (PIG)--V Eigenvalues -- 1.30547 1.31538 1.31538 1.32398 1.32398 1 1 Li 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 0.00000 -0.02139 0.00000 -0.01586 0.00000 4 2PY 0.00000 0.00000 -0.02139 0.00000 -0.01586 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 0.00000 -0.05215 0.00000 0.21801 0.00000 8 3PY 0.00000 0.00000 -0.05215 0.00000 0.21801 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 0.00000 0.01079 0.00000 0.11131 0.00000 12 4PY 0.00000 0.00000 0.01079 0.00000 0.11131 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 0.00000 0.00408 0.00000 -0.05144 0.00000 16 5PY 0.00000 0.00000 0.00408 0.00000 -0.05144 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 0.00000 0.81037 0.00000 0.81685 0.00000 20 6D-1 0.00000 0.00000 0.81037 0.00000 0.81685 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.80273 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 -0.34039 0.00000 -0.60447 0.00000 25 7D-1 0.00000 0.00000 -0.34039 0.00000 -0.60447 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 -0.39228 0.00000 0.00000 0.00000 0.00000 28 2 Li 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 0.00000 -0.02139 0.00000 0.01586 0.00000 31 2PY 0.00000 0.00000 -0.02139 0.00000 0.01586 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 0.00000 -0.05215 0.00000 -0.21801 0.00000 35 3PY 0.00000 0.00000 -0.05215 0.00000 -0.21801 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 0.00000 0.01079 0.00000 -0.11131 0.00000 39 4PY 0.00000 0.00000 0.01079 0.00000 -0.11131 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 0.00000 0.00408 0.00000 0.05144 0.00000 43 5PY 0.00000 0.00000 0.00408 0.00000 0.05144 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 -0.81037 0.00000 0.81685 0.00000 47 6D-1 0.00000 0.00000 -0.81037 0.00000 0.81685 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 -0.80273 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 0.34039 0.00000 -0.60447 0.00000 52 7D-1 0.00000 0.00000 0.34039 0.00000 -0.60447 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.39228 0.00000 0.00000 0.00000 0.00000 51 52 53 54 (SGG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 1.32600 1.38493 3.64308 3.90360 1 1 Li 1S 0.02589 0.00928 -1.16729 1.19103 2 2S -0.01258 0.02092 1.28534 -1.39997 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.14203 0.00637 -0.03364 0.02090 6 3S 0.44526 -0.65295 -0.38224 1.47319 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.03984 0.97284 0.01112 -1.35975 10 4S -0.30550 -1.79493 0.29593 -0.34815 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.21397 0.59891 -0.02565 0.37156 14 5S 0.03694 2.82573 -0.07360 -0.32689 15 5PX 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.10059 -0.70158 0.05805 0.04184 18 6D 0 0.85514 0.82282 0.02901 -0.03717 19 6D+1 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.60581 -0.75846 -0.01534 0.53959 24 7D+1 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 28 2 Li 1S 0.02589 -0.00928 -1.16729 -1.19103 29 2S -0.01258 -0.02092 1.28534 1.39997 30 2PX 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.14203 0.00637 0.03364 0.02090 33 3S 0.44526 0.65295 -0.38224 -1.47319 34 3PX 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.03984 0.97284 -0.01112 -1.35975 37 4S -0.30550 1.79493 0.29593 0.34815 38 4PX 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 40 4PZ -0.21397 0.59891 0.02565 0.37156 41 5S 0.03694 -2.82573 -0.07360 0.32689 42 5PX 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.10059 -0.70158 -0.05805 0.04184 45 6D 0 0.85514 -0.82282 0.02901 0.03717 46 6D+1 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.60581 0.75846 -0.01534 -0.53959 51 7D+1 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 Li 1S 0.38845 2 2S 0.27353 0.19698 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00019 -0.00131 0.00000 0.00000 0.00262 6 3S -0.01584 -0.03937 0.00000 0.00000 0.00782 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.02080 -0.01972 0.00000 0.00000 0.00639 10 4S -0.03429 -0.04057 0.00000 0.00000 0.00081 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.01020 -0.01884 0.00000 0.00000 0.01025 14 5S 0.07938 0.11326 0.00000 0.00000 -0.07768 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.03422 -0.04842 0.00000 0.00000 0.02838 18 6D 0 -0.00060 -0.00054 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 0.00401 0.00181 0.00000 0.00000 0.00033 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 Li 1S 0.00243 0.00472 0.00000 0.00000 0.00367 29 2S 0.00472 0.00663 0.00000 0.00000 0.00526 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 -0.00367 -0.00526 0.00000 0.00000 0.00220 33 3S -0.02259 -0.02338 0.00000 0.00000 -0.01759 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.01986 -0.01871 0.00000 0.00000 0.00649 37 4S -0.01070 -0.01715 0.00000 0.00000 -0.00805 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ -0.00307 -0.00819 0.00000 0.00000 0.01180 41 5S -0.08752 -0.12616 0.00000 0.00000 0.07571 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ -0.02849 -0.04148 0.00000 0.00000 0.02919 45 6D 0 -0.00001 -0.00008 0.00000 0.00000 -0.00006 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 -0.00519 -0.00374 0.00000 0.00000 -0.00063 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 6 7 8 9 10 6 3S 0.18290 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.03401 0.00000 0.00000 0.01843 10 4S 0.10702 0.00000 0.00000 0.01332 0.07063 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.07645 0.00000 0.00000 0.02947 0.03350 14 5S -0.37978 0.00000 0.00000 -0.20654 -0.12488 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.16062 0.00000 0.00000 0.07769 0.06019 18 6D 0 0.00081 0.00000 0.00000 0.00012 0.00056 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 0.00643 0.00000 0.00000 0.00093 0.00327 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 Li 1S -0.02259 0.00000 0.00000 0.01986 -0.01070 29 2S -0.02338 0.00000 0.00000 0.01871 -0.01715 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 0.01759 0.00000 0.00000 0.00649 0.00805 33 3S 0.04699 0.00000 0.00000 -0.03176 0.06152 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.03176 0.00000 0.00000 0.01840 0.01164 37 4S 0.06152 0.00000 0.00000 -0.01164 0.05366 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.04010 0.00000 0.00000 0.02911 0.00680 41 5S 0.42603 0.00000 0.00000 0.20699 0.15880 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.14179 0.00000 0.00000 0.07751 0.04627 45 6D 0 0.00050 0.00000 0.00000 -0.00010 0.00041 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 0.00065 0.00000 0.00000 -0.00086 0.00193 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 11 12 13 14 15 11 4PX 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.05332 14 5S 0.00000 0.00000 -0.34696 2.44898 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.13307 -0.91543 0.00000 18 6D 0 0.00000 0.00000 0.00025 -0.00095 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 0.00282 -0.01405 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 Li 1S 0.00000 0.00000 0.00307 -0.08752 0.00000 29 2S 0.00000 0.00000 0.00819 -0.12616 0.00000 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 0.00000 0.00000 0.01180 -0.07571 0.00000 33 3S 0.00000 0.00000 -0.04010 0.42603 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.02911 -0.20699 0.00000 37 4S 0.00000 0.00000 -0.00680 0.15880 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.04757 -0.35428 0.00000 41 5S 0.00000 0.00000 0.35428 -2.43967 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.13009 -0.91922 0.00000 45 6D 0 0.00000 0.00000 -0.00004 0.00121 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 -0.00170 0.01547 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 16 17 18 19 20 16 5PY 0.00000 17 5PZ 0.00000 0.34504 18 6D 0 0.00000 0.00046 0.00000 19 6D+1 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 0.00583 0.00002 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 Li 1S 0.00000 0.02849 -0.00001 0.00000 0.00000 29 2S 0.00000 0.04148 -0.00008 0.00000 0.00000 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 0.00000 0.02919 0.00006 0.00000 0.00000 33 3S 0.00000 -0.14179 0.00050 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.07751 0.00010 0.00000 0.00000 37 4S 0.00000 -0.04627 0.00041 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.13009 0.00004 0.00000 0.00000 41 5S 0.00000 0.91922 0.00121 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.34348 0.00035 0.00000 0.00000 45 6D 0 0.00000 -0.00035 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 -0.00525 0.00002 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 21 22 23 24 25 21 6D+2 0.00000 22 6D-2 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00034 24 7D+1 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 Li 1S 0.00000 0.00000 -0.00519 0.00000 0.00000 29 2S 0.00000 0.00000 -0.00374 0.00000 0.00000 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 0.00000 0.00000 0.00063 0.00000 0.00000 33 3S 0.00000 0.00000 0.00065 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00086 0.00000 0.00000 37 4S 0.00000 0.00000 0.00193 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00170 0.00000 0.00000 41 5S 0.00000 0.00000 0.01547 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00525 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.00002 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 -0.00012 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 26 27 28 29 30 26 7D+2 0.00000 27 7D-2 0.00000 0.00000 28 2 Li 1S 0.00000 0.00000 0.38845 29 2S 0.00000 0.00000 0.27353 0.19698 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 0.00000 0.00000 0.00019 0.00131 0.00000 33 3S 0.00000 0.00000 -0.01584 -0.03937 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.02080 0.01972 0.00000 37 4S 0.00000 0.00000 -0.03429 -0.04057 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.01020 0.01884 0.00000 41 5S 0.00000 0.00000 0.07938 0.11326 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.03422 0.04842 0.00000 45 6D 0 0.00000 0.00000 -0.00060 -0.00054 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 0.00401 0.00181 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 31 32 33 34 35 31 2PY 0.00000 32 2PZ 0.00000 0.00262 33 3S 0.00000 -0.00782 0.18290 34 3PX 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00639 -0.03401 0.00000 0.00000 37 4S 0.00000 -0.00081 0.10702 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.01025 -0.07645 0.00000 0.00000 41 5S 0.00000 0.07768 -0.37978 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.02838 -0.16062 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.00081 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 -0.00033 0.00643 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 36 37 38 39 40 36 3PZ 0.01843 37 4S -0.01332 0.07063 38 4PX 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.02947 -0.03350 0.00000 0.00000 0.05332 41 5S 0.20654 -0.12488 0.00000 0.00000 0.34696 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.07769 -0.06019 0.00000 0.00000 0.13307 45 6D 0 -0.00012 0.00056 0.00000 0.00000 -0.00025 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 -0.00093 0.00327 0.00000 0.00000 -0.00282 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 41 42 43 44 45 41 5S 2.44898 42 5PX 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 44 5PZ 0.91543 0.00000 0.00000 0.34504 45 6D 0 -0.00095 0.00000 0.00000 -0.00046 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 -0.01405 0.00000 0.00000 -0.00583 0.00002 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 46 47 48 49 50 46 6D+1 0.00000 47 6D-1 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00034 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 51 52 53 54 51 7D+1 0.00000 52 7D-1 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 Li 1S 0.38528 2 2S 0.26986 0.19184 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00541 0.00657 0.00000 0.00000 0.00282 6 3S -0.00061 -0.01725 0.00000 0.00000 -0.01656 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00652 0.00118 0.00000 0.00000 0.00554 10 4S -0.02650 -0.02896 0.00000 0.00000 -0.01063 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00660 0.00514 0.00000 0.00000 0.00062 14 5S -0.00019 -0.00269 0.00000 0.00000 -0.00252 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00053 0.00061 0.00000 0.00000 0.00096 18 6D 0 -0.00062 -0.00059 0.00000 0.00000 -0.00016 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 0.00427 0.00215 0.00000 0.00000 -0.00076 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 Li 1S 0.00524 0.00877 0.00000 0.00000 0.00407 29 2S 0.00877 0.01248 0.00000 0.00000 0.00565 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 -0.00407 -0.00565 0.00000 0.00000 -0.00281 33 3S -0.03466 -0.04064 0.00000 0.00000 -0.01668 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.02146 -0.02040 0.00000 0.00000 -0.00563 37 4S -0.01164 -0.01875 0.00000 0.00000 -0.01058 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00384 0.00203 0.00000 0.00000 -0.00058 41 5S -0.00503 -0.00602 0.00000 0.00000 -0.00254 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ -0.00153 -0.00202 0.00000 0.00000 -0.00097 45 6D 0 -0.00014 -0.00026 0.00000 0.00000 -0.00016 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 -0.00604 -0.00493 0.00000 0.00000 -0.00079 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 6 7 8 9 10 6 3S 0.10016 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ -0.03432 0.00000 0.00000 0.01213 10 4S 0.06186 0.00000 0.00000 -0.02048 0.04025 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00306 0.00000 0.00000 0.00080 -0.00247 14 5S 0.01524 0.00000 0.00000 -0.00521 0.00943 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00583 0.00000 0.00000 0.00199 -0.00357 18 6D 0 0.00094 0.00000 0.00000 -0.00031 0.00063 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 0.00505 0.00000 0.00000 -0.00192 0.00271 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 Li 1S -0.03466 0.00000 0.00000 0.02146 -0.01164 29 2S -0.04064 0.00000 0.00000 0.02040 -0.01875 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 0.01668 0.00000 0.00000 -0.00563 0.01058 33 3S 0.09711 0.00000 0.00000 -0.03181 0.06319 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.03181 0.00000 0.00000 -0.01007 0.02157 37 4S 0.06319 0.00000 0.00000 -0.02157 0.03967 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00399 0.00000 0.00000 -0.00157 0.00206 41 5S 0.01481 0.00000 0.00000 -0.00486 0.00962 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00564 0.00000 0.00000 -0.00184 0.00365 45 6D 0 0.00098 0.00000 0.00000 -0.00034 0.00061 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 0.00413 0.00000 0.00000 -0.00116 0.00311 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 11 12 13 14 15 11 4PX 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00027 14 5S 0.00000 0.00000 -0.00047 0.00232 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00017 -0.00089 0.00000 18 6D 0 0.00000 0.00000 -0.00004 0.00014 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 -0.00002 0.00077 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 Li 1S 0.00000 0.00000 -0.00384 -0.00503 0.00000 29 2S 0.00000 0.00000 -0.00203 -0.00602 0.00000 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 0.00000 0.00000 -0.00058 0.00254 0.00000 33 3S 0.00000 0.00000 -0.00399 0.01481 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 -0.00157 0.00486 0.00000 37 4S 0.00000 0.00000 -0.00206 0.00962 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00001 0.00060 0.00000 41 5S 0.00000 0.00000 -0.00060 0.00226 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 -0.00023 0.00086 0.00000 45 6D 0 0.00000 0.00000 -0.00003 0.00015 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 -0.00031 0.00063 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 16 17 18 19 20 16 5PY 0.00000 17 5PZ 0.00000 0.00034 18 6D 0 0.00000 -0.00005 0.00001 19 6D+1 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 -0.00029 0.00004 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 Li 1S 0.00000 0.00153 -0.00014 0.00000 0.00000 29 2S 0.00000 0.00202 -0.00026 0.00000 0.00000 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 0.00000 -0.00097 0.00016 0.00000 0.00000 33 3S 0.00000 -0.00564 0.00098 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 -0.00184 0.00034 0.00000 0.00000 37 4S 0.00000 -0.00365 0.00061 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 -0.00023 0.00003 0.00000 0.00000 41 5S 0.00000 -0.00086 0.00015 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 -0.00033 0.00006 0.00000 0.00000 45 6D 0 0.00000 -0.00006 0.00001 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 -0.00024 0.00005 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 21 22 23 24 25 21 6D+2 0.00000 22 6D-2 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00035 24 7D+1 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 Li 1S 0.00000 0.00000 -0.00604 0.00000 0.00000 29 2S 0.00000 0.00000 -0.00493 0.00000 0.00000 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 0.00000 0.00000 0.00079 0.00000 0.00000 33 3S 0.00000 0.00000 0.00413 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00116 0.00000 0.00000 37 4S 0.00000 0.00000 0.00311 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00031 0.00000 0.00000 41 5S 0.00000 0.00000 0.00063 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00024 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.00005 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 0.00007 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 26 27 28 29 30 26 7D+2 0.00000 27 7D-2 0.00000 0.00000 28 2 Li 1S 0.00000 0.00000 0.38528 29 2S 0.00000 0.00000 0.26986 0.19184 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 0.00000 0.00000 -0.00541 -0.00657 0.00000 33 3S 0.00000 0.00000 -0.00061 -0.01725 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00652 -0.00118 0.00000 37 4S 0.00000 0.00000 -0.02650 -0.02896 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 -0.00660 -0.00514 0.00000 41 5S 0.00000 0.00000 -0.00019 -0.00269 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00053 -0.00061 0.00000 45 6D 0 0.00000 0.00000 -0.00062 -0.00059 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 0.00427 0.00215 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 31 32 33 34 35 31 2PY 0.00000 32 2PZ 0.00000 0.00282 33 3S 0.00000 0.01656 0.10016 34 3PX 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00554 0.03432 0.00000 0.00000 37 4S 0.00000 0.01063 0.06186 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00062 0.00306 0.00000 0.00000 41 5S 0.00000 0.00252 0.01524 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00096 0.00583 0.00000 0.00000 45 6D 0 0.00000 0.00016 0.00094 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 0.00076 0.00505 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 36 37 38 39 40 36 3PZ 0.01213 37 4S 0.02048 0.04025 38 4PX 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00080 0.00247 0.00000 0.00000 0.00027 41 5S 0.00521 0.00943 0.00000 0.00000 0.00047 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00199 0.00357 0.00000 0.00000 0.00017 45 6D 0 0.00031 0.00063 0.00000 0.00000 0.00004 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 0.00192 0.00271 0.00000 0.00000 0.00002 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 41 42 43 44 45 41 5S 0.00232 42 5PX 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 44 5PZ 0.00089 0.00000 0.00000 0.00034 45 6D 0 0.00014 0.00000 0.00000 0.00005 0.00001 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 0.00077 0.00000 0.00000 0.00029 0.00004 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 46 47 48 49 50 46 6D+1 0.00000 47 6D-1 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00035 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 51 52 53 54 51 7D+1 0.00000 52 7D-1 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Li 1S 0.77374 2 2S 0.44525 0.38882 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00544 6 3S -0.00354 -0.01972 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00660 10 4S -0.00689 -0.01257 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00253 14 5S 0.00381 0.00841 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00180 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 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 29 2S 0.00000 0.00000 0.00000 0.00000 -0.00006 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 -0.00004 -0.00006 0.00000 0.00000 0.00007 33 3S -0.00184 -0.00321 0.00000 0.00000 0.00520 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.00348 -0.00528 0.00000 0.00000 -0.00021 37 4S -0.00117 -0.00299 0.00000 0.00000 0.00187 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00007 -0.00089 0.00000 0.00000 -0.00057 41 5S -0.00351 -0.00791 0.00000 0.00000 -0.00175 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ -0.00111 -0.00254 0.00000 0.00000 0.00073 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002 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 -0.00103 -0.00130 0.00000 0.00000 0.00041 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 6 7 8 9 10 6 3S 0.28307 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.03055 10 4S 0.14307 0.00000 0.00000 0.00000 0.11088 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.02296 0.00000 14 5S -0.17430 0.00000 0.00000 0.00000 -0.08974 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.02330 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 Li 1S -0.00184 0.00000 0.00000 -0.00348 -0.00117 29 2S -0.00321 0.00000 0.00000 -0.00528 -0.00299 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 0.00520 0.00000 0.00000 -0.00021 0.00187 33 3S 0.05106 0.00000 0.00000 0.03245 0.05943 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.03245 0.00000 0.00000 -0.00318 0.01265 37 4S 0.05943 0.00000 0.00000 0.01265 0.06268 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.02710 0.00000 0.00000 -0.00177 0.00531 41 5S 0.16974 0.00000 0.00000 -0.02340 0.10875 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.05000 0.00000 0.00000 0.01010 0.02432 45 6D 0 0.00008 0.00000 0.00000 0.00003 0.00002 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 0.00147 0.00000 0.00000 0.00023 0.00054 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 11 12 13 14 15 11 4PX 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.05359 14 5S 0.00000 0.00000 0.00000 2.45130 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.08756 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 Li 1S 0.00000 0.00000 0.00007 -0.00351 0.00000 29 2S 0.00000 0.00000 -0.00089 -0.00791 0.00000 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 0.00000 0.00000 -0.00057 -0.00175 0.00000 33 3S 0.00000 0.00000 0.02710 0.16974 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 -0.00177 -0.02340 0.00000 37 4S 0.00000 0.00000 0.00531 0.10875 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00651 -0.09493 0.00000 41 5S 0.00000 0.00000 -0.09493 -2.15988 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.04460 -0.40014 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 -0.00017 0.00017 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 16 17 18 19 20 16 5PY 0.00000 17 5PZ 0.00000 0.34538 18 6D 0 0.00000 0.00000 0.00001 19 6D+1 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 0.00003 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 Li 1S 0.00000 -0.00111 0.00000 0.00000 0.00000 29 2S 0.00000 -0.00254 0.00000 0.00000 0.00000 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 0.00000 0.00073 0.00002 0.00000 0.00000 33 3S 0.00000 0.05000 0.00008 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.01010 0.00003 0.00000 0.00000 37 4S 0.00000 0.02432 0.00002 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.04460 0.00000 0.00000 0.00000 41 5S 0.00000 -0.40014 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.23056 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 -0.00018 0.00001 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 21 22 23 24 25 21 6D+2 0.00000 22 6D-2 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00069 24 7D+1 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 Li 1S 0.00000 0.00000 -0.00103 0.00000 0.00000 29 2S 0.00000 0.00000 -0.00130 0.00000 0.00000 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 0.00000 0.00000 0.00041 0.00000 0.00000 33 3S 0.00000 0.00000 0.00147 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00023 0.00000 0.00000 37 4S 0.00000 0.00000 0.00054 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 -0.00017 0.00000 0.00000 41 5S 0.00000 0.00000 0.00017 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 -0.00018 0.00000 0.00000 45 6D 0 0.00000 0.00000 0.00001 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 26 27 28 29 30 26 7D+2 0.00000 27 7D-2 0.00000 0.00000 28 2 Li 1S 0.00000 0.00000 0.77374 29 2S 0.00000 0.00000 0.44525 0.38882 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 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 -0.00354 -0.01972 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00689 -0.01257 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00381 0.00841 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 31 32 33 34 35 31 2PY 0.00000 32 2PZ 0.00000 0.00544 33 3S 0.00000 0.00000 0.28307 34 3PX 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00660 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 0.14307 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00253 0.00000 0.00000 0.00000 41 5S 0.00000 0.00000 -0.17430 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00180 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 36 37 38 39 40 36 3PZ 0.03055 37 4S 0.00000 0.11088 38 4PX 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.02296 0.00000 0.00000 0.00000 0.05359 41 5S 0.00000 -0.08974 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.02330 0.00000 0.00000 0.00000 0.08756 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 41 42 43 44 45 41 5S 2.45130 42 5PX 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 44 5PZ 0.00000 0.00000 0.00000 0.34538 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00003 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6D+1 0.00000 47 6D-1 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00000 0.00000 0.00000 0.00069 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 51 52 53 54 51 7D+1 0.00000 52 7D-1 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Li 1S 1.20027 0.60101 0.59926 0.00176 2 2S 0.78600 0.39180 0.39420 -0.00240 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.02203 0.01043 0.01160 -0.00118 6 3S 0.62006 0.37481 0.24525 0.12956 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.10155 0.05950 0.04205 0.01745 10 4S 0.41615 0.25099 0.16516 0.08583 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.15189 0.14623 0.00566 0.14057 14 5S -0.21339 -0.24464 0.03125 -0.27589 15 5PX 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.41439 0.40997 0.00441 0.40556 18 6D 0 0.00019 0.00006 0.00013 -0.00007 19 6D+1 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00086 -0.00016 0.00103 -0.00119 24 7D+1 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 28 2 Li 1S 1.20027 0.60101 0.59926 0.00176 29 2S 0.78600 0.39180 0.39420 -0.00240 30 2PX 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.02203 0.01043 0.01160 -0.00118 33 3S 0.62006 0.37481 0.24525 0.12956 34 3PX 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.10155 0.05950 0.04205 0.01745 37 4S 0.41615 0.25099 0.16516 0.08583 38 4PX 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.15189 0.14623 0.00566 0.14057 41 5S -0.21339 -0.24464 0.03125 -0.27589 42 5PX 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.41439 0.40997 0.00441 0.40556 45 6D 0 0.00019 0.00006 0.00013 -0.00007 46 6D+1 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00086 -0.00016 0.00103 -0.00119 51 7D+1 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Li 5.320603 -1.820603 2 Li -1.820603 5.320603 Atomic-Atomic Spin Densities. 1 2 1 Li 2.736500 -2.236500 2 Li -2.236500 2.736500 Mulliken charges and spin densities: 1 2 1 Li -0.500000 0.500000 2 Li -0.500000 0.500000 Sum of Mulliken charges = -1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Li -0.500000 0.500000 2 Li -0.500000 0.500000 Electronic spatial extent (au): = 159.4091 Charge= -1.0000 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= -34.8239 YY= -34.8239 ZZ= -78.8462 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.6741 YY= 14.6741 ZZ= -29.3482 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= -385.5612 YYYY= -385.5612 ZZZZ= -2570.5439 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -128.5204 XXZZ= -411.7339 YYZZ= -411.7339 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.574552068221D+00 E-N=-3.843370580289D+01 KE= 1.489261026614D+01 Symmetry AG KE= 7.588300117295D+00 Symmetry B1G KE= 1.869490793586D-56 Symmetry B2G KE= 7.511167745635D-34 Symmetry B3G KE= 7.511167745635D-34 Symmetry AU KE= 1.167714615597D-56 Symmetry B1U KE= 7.304310148849D+00 Symmetry B2U KE= 3.148228394349D-34 Symmetry B3U KE= 3.148228394349D-34 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -1.863738 3.589686 2 (SGU)--O -1.863731 3.587346 3 (SGG)--O -0.012342 0.194686 4 (SGU)--O 0.020485 0.132829 5 (SGG)--V 0.054661 0.034627 6 (SGU)--V 0.056957 0.043517 7 (PIU)--V 0.062605 0.024412 8 (PIU)--V 0.062605 0.024412 9 (PIG)--V 0.065549 0.024461 10 (PIG)--V 0.065549 0.024461 11 (SGG)--V 0.081299 0.043484 12 (SGU)--V 0.086556 0.064690 13 (SGG)--V 0.089214 0.138183 14 (PIU)--V 0.090539 0.097453 15 (PIU)--V 0.090539 0.097453 16 (PIG)--V 0.115385 0.111791 17 (PIG)--V 0.115385 0.111791 18 (SGU)--V 0.139141 0.153895 19 (SGG)--V 0.175473 0.228699 20 (PIU)--V 0.190714 0.227613 21 (PIU)--V 0.190714 0.227613 22 (SGG)--V 0.190871 0.328386 23 (SGU)--V 0.204199 0.257587 24 (PIG)--V 0.212139 0.283828 25 (PIG)--V 0.212139 0.283828 26 (SGU)--V 0.283694 0.482242 27 (DLTG)--V 0.301232 0.317249 28 (DLTG)--V 0.301232 0.317249 29 (PIU)--V 0.318620 0.354983 30 (PIU)--V 0.318620 0.354983 31 (DLTU)--V 0.361597 0.382866 32 (DLTU)--V 0.361597 0.382866 33 (SGG)--V 0.400712 0.473145 34 (PIG)--V 0.452361 0.502704 35 (PIG)--V 0.452361 0.502704 36 (SGU)--V 0.517715 0.807040 37 (PIU)--V 0.568069 0.958482 38 (PIU)--V 0.568069 0.958482 39 (SGU)--V 0.572816 0.946043 40 (PIG)--V 0.579269 0.944417 41 (PIG)--V 0.579269 0.944417 42 (SGG)--V 0.633932 1.011504 43 (DLTG)--V 1.285745 1.568300 44 (DLTG)--V 1.285747 1.568300 45 (DLTU)--V 1.303791 1.586005 46 (DLTU)--V 1.303793 1.586005 47 (PIU)--V 1.314580 1.598228 48 (PIU)--V 1.314580 1.598228 49 (PIG)--V 1.323280 1.610378 50 (PIG)--V 1.323280 1.610378 51 (SGG)--V 1.324395 1.609022 52 (SGU)--V 1.385102 1.684422 53 (SGG)--V 3.640380 9.851302 54 (SGU)--V 3.900184 10.043089 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--O -1.861890 3.586359 2 (SGU)--O -1.861870 3.584135 3 (SGG)--O -0.012053 0.217569 4 (SGU)--V 0.054627 0.028490 5 (SGG)--V 0.058857 0.023073 6 (PIU)--V 0.062682 0.022246 7 (PIU)--V 0.062682 0.022246 8 (PIG)--V 0.067904 0.024133 9 (PIG)--V 0.067904 0.024133 10 (SGU)--V 0.069590 0.091532 11 (SGG)--V 0.078995 0.043175 12 (PIU)--V 0.091209 0.097999 13 (PIU)--V 0.091209 0.097999 14 (SGU)--V 0.093001 0.106523 15 (SGG)--V 0.104731 0.120078 16 (PIG)--V 0.124767 0.107041 17 (PIG)--V 0.124767 0.107041 18 (SGU)--V 0.149518 0.150761 19 (SGG)--V 0.175123 0.212324 20 (PIU)--V 0.189821 0.228077 21 (PIU)--V 0.189821 0.228077 22 (SGG)--V 0.202775 0.358939 23 (SGU)--V 0.214727 0.292355 24 (PIG)--V 0.219601 0.291808 25 (PIG)--V 0.219601 0.291808 26 (SGU)--V 0.291077 0.477935 27 (DLTG)--V 0.303564 0.317087 28 (DLTG)--V 0.303564 0.317087 29 (PIU)--V 0.328544 0.355897 30 (PIU)--V 0.328544 0.355897 31 (DLTU)--V 0.369351 0.382868 32 (DLTU)--V 0.369351 0.382868 33 (SGG)--V 0.410571 0.467222 34 (PIG)--V 0.465461 0.499883 35 (PIG)--V 0.465461 0.499883 36 (SGU)--V 0.529333 0.822705 37 (PIU)--V 0.568629 0.958771 38 (PIU)--V 0.568629 0.958771 39 (SGU)--V 0.577525 0.920464 40 (PIG)--V 0.580604 0.944643 41 (PIG)--V 0.580604 0.944643 42 (SGG)--V 0.636566 1.012598 43 (DLTG)--V 1.287281 1.568462 44 (DLTG)--V 1.287284 1.568461 45 (DLTU)--V 1.305465 1.586003 46 (DLTU)--V 1.305467 1.586003 47 (PIU)--V 1.315376 1.598180 48 (PIU)--V 1.315376 1.598180 49 (PIG)--V 1.323977 1.610071 50 (PIG)--V 1.323977 1.610071 51 (SGG)--V 1.326000 1.608190 52 (SGU)--V 1.384928 1.684329 53 (SGG)--V 3.643075 9.853196 54 (SGU)--V 3.903604 10.043474 Total kinetic energy from orbitals= 1.489261026614D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.04838 84.05523 29.99300 28.03781 2 Li(7) 0.04838 84.05523 29.99300 28.03781 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000192 0.000192 -0.000383 2 Atom 0.000192 0.000192 -0.000383 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0004 -0.079 -0.028 -0.027 0.0000 0.0000 1.0000 1 Li(7) Bbb 0.0002 0.040 0.014 0.013 1.0000 0.0000 0.0000 Bcc 0.0002 0.040 0.014 0.013 0.0000 1.0000 0.0000 Baa -0.0004 -0.079 -0.028 -0.027 0.0000 0.0000 1.0000 2 Li(7) Bbb 0.0002 0.040 0.014 0.013 1.0000 0.0000 0.0000 Bcc 0.0002 0.040 0.014 0.013 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324059/Gau-29405.EIn" output file "/scratch/webmo-13362/324059/Gau-29405.EOu" message file "/scratch/webmo-13362/324059/Gau-29405.EMs" fchk file "/scratch/webmo-13362/324059/Gau-29405.EFC" mat. el file "/scratch/webmo-13362/324059/Gau-29405.EUF" Writing Wrt12E file "/scratch/webmo-13362/324059/Gau-29405.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1485 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write BETA SCF DENSITY MATRIX from file 10530 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: [Li2] - NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Spin ----------------------------------------------------- 1 Li 1 s Cor( 1s) 1.99996 0.00000 2 Li 1 s Val( 2s) 1.40178 0.47831 3 Li 1 s Ryd( 3s) 0.02897 0.01193 4 Li 1 s Ryd( 4s) 0.00020 0.00005 5 Li 1 s Ryd( 5s) 0.00000 0.00000 6 Li 1 px Ryd( 2p) 0.00000 0.00000 7 Li 1 px Ryd( 3p) 0.00000 0.00000 8 Li 1 px Ryd( 4p) 0.00000 0.00000 9 Li 1 px Ryd( 5p) 0.00000 0.00000 10 Li 1 py Ryd( 2p) 0.00000 0.00000 11 Li 1 py Ryd( 3p) 0.00000 0.00000 12 Li 1 py Ryd( 4p) 0.00000 0.00000 13 Li 1 py Ryd( 5p) 0.00000 0.00000 14 Li 1 pz Ryd( 2p) 0.04516 0.00763 15 Li 1 pz Ryd( 3p) 0.01838 -0.00298 16 Li 1 pz Ryd( 4p) 0.00153 0.00151 17 Li 1 pz Ryd( 5p) 0.00001 0.00000 18 Li 1 dxy Ryd( 3d) 0.00000 0.00000 19 Li 1 dxy Ryd( 4d) 0.00000 0.00000 20 Li 1 dxz Ryd( 3d) 0.00000 0.00000 21 Li 1 dxz Ryd( 4d) 0.00000 0.00000 22 Li 1 dyz Ryd( 3d) 0.00000 0.00000 23 Li 1 dyz Ryd( 4d) 0.00000 0.00000 24 Li 1 dx2y2 Ryd( 4d) 0.00000 0.00000 25 Li 1 dx2y2 Ryd( 3d) 0.00000 0.00000 26 Li 1 dz2 Ryd( 3d) 0.00400 0.00356 27 Li 1 dz2 Ryd( 4d) 0.00003 -0.00001 28 Li 2 s Cor( 1s) 1.99996 0.00000 29 Li 2 s Val( 2s) 1.40178 0.47831 30 Li 2 s Ryd( 3s) 0.02897 0.01193 31 Li 2 s Ryd( 4s) 0.00020 0.00005 32 Li 2 s Ryd( 5s) 0.00000 0.00000 33 Li 2 px Ryd( 2p) 0.00000 0.00000 34 Li 2 px Ryd( 3p) 0.00000 0.00000 35 Li 2 px Ryd( 4p) 0.00000 0.00000 36 Li 2 px Ryd( 5p) 0.00000 0.00000 37 Li 2 py Ryd( 2p) 0.00000 0.00000 38 Li 2 py Ryd( 3p) 0.00000 0.00000 39 Li 2 py Ryd( 4p) 0.00000 0.00000 40 Li 2 py Ryd( 5p) 0.00000 0.00000 41 Li 2 pz Ryd( 2p) 0.04516 0.00763 42 Li 2 pz Ryd( 3p) 0.01838 -0.00298 43 Li 2 pz Ryd( 4p) 0.00153 0.00151 44 Li 2 pz Ryd( 5p) 0.00001 0.00000 45 Li 2 dxy Ryd( 3d) 0.00000 0.00000 46 Li 2 dxy Ryd( 4d) 0.00000 0.00000 47 Li 2 dxz Ryd( 3d) 0.00000 0.00000 48 Li 2 dxz Ryd( 4d) 0.00000 0.00000 49 Li 2 dyz Ryd( 3d) 0.00000 0.00000 50 Li 2 dyz Ryd( 4d) 0.00000 0.00000 51 Li 2 dx2y2 Ryd( 4d) 0.00000 0.00000 52 Li 2 dx2y2 Ryd( 3d) 0.00000 0.00000 53 Li 2 dz2 Ryd( 3d) 0.00400 0.00356 54 Li 2 dz2 Ryd( 4d) 0.00003 -0.00001 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- Li 1 -0.50000 1.99996 1.40178 0.09827 3.50000 0.50000 Li 2 -0.50000 1.99996 1.40178 0.09827 3.50000 0.50000 =============================================================================== * Total * -1.00000 3.99991 2.80355 0.19653 7.00000 1.00000 Natural Population --------------------------------------------------------- Core 3.99991 ( 99.9978% of 4) Valence 2.80355 ( 93.4518% of 3) Natural Minimal Basis 6.80347 ( 97.1924% of 7) Natural Rydberg Basis 0.19653 ( 2.8076% of 7) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Li 1 [core]2s( 1.40)2p( 0.05)3s( 0.03)3p( 0.02) Li 2 [core]2s( 1.40)2p( 0.05)3s( 0.03)3p( 0.02) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Li 1 s Cor( 1s) 0.99998 -1.86368 2 Li 1 s Val( 2s) 0.94004 0.01139 3 Li 1 s Ryd( 3s) 0.02045 0.25332 4 Li 1 s Ryd( 4s) 0.00013 0.92657 5 Li 1 s Ryd( 5s) 0.00000 2.79665 6 Li 1 px Ryd( 2p) 0.00000 0.13119 7 Li 1 px Ryd( 3p) 0.00000 0.12122 8 Li 1 px Ryd( 4p) 0.00000 0.23662 9 Li 1 px Ryd( 5p) 0.00000 0.46838 10 Li 1 py Ryd( 2p) 0.00000 0.13119 11 Li 1 py Ryd( 3p) 0.00000 0.12122 12 Li 1 py Ryd( 4p) 0.00000 0.23662 13 Li 1 py Ryd( 5p) 0.00000 0.46838 14 Li 1 pz Ryd( 2p) 0.02639 0.19426 15 Li 1 pz Ryd( 3p) 0.00770 0.15236 16 Li 1 pz Ryd( 4p) 0.00152 0.33405 17 Li 1 pz Ryd( 5p) 0.00000 0.40157 18 Li 1 dxy Ryd( 3d) 0.00000 0.34222 19 Li 1 dxy Ryd( 4d) 0.00000 1.28397 20 Li 1 dxz Ryd( 3d) 0.00000 0.39752 21 Li 1 dxz Ryd( 4d) 0.00000 1.29164 22 Li 1 dyz Ryd( 3d) 0.00000 0.39752 23 Li 1 dyz Ryd( 4d) 0.00000 1.29164 24 Li 1 dx2y2 Ryd( 4d) 0.00000 0.34221 25 Li 1 dx2y2 Ryd( 3d) 0.00000 1.28397 26 Li 1 dz2 Ryd( 3d) 0.00378 0.52470 27 Li 1 dz2 Ryd( 4d) 0.00001 1.27779 28 Li 2 s Cor( 1s) 0.99998 -1.86368 29 Li 2 s Val( 2s) 0.94004 0.01139 30 Li 2 s Ryd( 3s) 0.02045 0.25332 31 Li 2 s Ryd( 4s) 0.00013 0.92657 32 Li 2 s Ryd( 5s) 0.00000 2.79665 33 Li 2 px Ryd( 2p) 0.00000 0.13119 34 Li 2 px Ryd( 3p) 0.00000 0.12122 35 Li 2 px Ryd( 4p) 0.00000 0.23662 36 Li 2 px Ryd( 5p) 0.00000 0.46838 37 Li 2 py Ryd( 2p) 0.00000 0.13119 38 Li 2 py Ryd( 3p) 0.00000 0.12122 39 Li 2 py Ryd( 4p) 0.00000 0.23662 40 Li 2 py Ryd( 5p) 0.00000 0.46838 41 Li 2 pz Ryd( 2p) 0.02639 0.19426 42 Li 2 pz Ryd( 3p) 0.00770 0.15236 43 Li 2 pz Ryd( 4p) 0.00152 0.33405 44 Li 2 pz Ryd( 5p) 0.00000 0.40157 45 Li 2 dxy Ryd( 3d) 0.00000 0.34222 46 Li 2 dxy Ryd( 4d) 0.00000 1.28397 47 Li 2 dxz Ryd( 3d) 0.00000 0.39752 48 Li 2 dxz Ryd( 4d) 0.00000 1.29164 49 Li 2 dyz Ryd( 3d) 0.00000 0.39752 50 Li 2 dyz Ryd( 4d) 0.00000 1.29164 51 Li 2 dx2y2 Ryd( 3d) 0.00000 0.34221 52 Li 2 dx2y2 Ryd( 4d) 0.00000 1.28397 53 Li 2 dz2 Ryd( 3d) 0.00378 0.52470 54 Li 2 dz2 Ryd( 4d) 0.00001 1.27779 Population inversion found on atom Li 1 Population inversion found on atom Li 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Li 1 -0.50000 0.99998 0.94004 0.05998 2.00000 Li 2 -0.50000 0.99998 0.94004 0.05998 2.00000 ==================================================================== * Total * -1.00000 1.99996 1.88008 0.11996 4.00000 Natural Population --------------------------------------------------------- Core 1.99996 ( 99.9979% of 2) Valence 1.88008 ( 94.0042% of 2) Natural Minimal Basis 3.88004 ( 97.0011% of 4) Natural Rydberg Basis 0.11996 ( 2.9989% of 4) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Li 1 [core]2s( 0.94)2p( 0.03)3s( 0.02)3p( 0.01) Li 2 [core]2s( 0.94)2p( 0.03)3s( 0.02)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 3.93606 0.06394 2 0 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 1.99996 ( 99.998% of 2) Valence Lewis 1.93610 ( 96.805% of 2) ================== ============================= Total Lewis 3.93606 ( 98.401% of 4) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 4) Rydberg non-Lewis 0.06394 ( 1.599% of 4) ================== ============================= Total non-Lewis 0.06394 ( 1.599% of 4) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (0.99998) CR ( 1)Li 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (0.99998) CR ( 1)Li 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.96805) LP ( 1)Li 1 s( 97.52%)p 0.02( 2.11%)d 0.00( 0.37%) 0.0000 0.9851 -0.0692 -0.0059 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1284 -0.0624 -0.0264 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0611 -0.0005 4. (0.96805) LP ( 1)Li 2 s( 97.52%)p 0.02( 2.11%)d 0.00( 0.37%) 0.0000 0.9851 -0.0692 -0.0059 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1284 0.0624 0.0264 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0611 -0.0005 ---------------- non-Lewis ---------------------------------------------------- 5. (0.03195) RY ( 1)Li 1 s( 51.89%)p 0.92( 47.57%)d 0.01( 0.53%) 0.0000 0.1459 0.7034 -0.0530 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5713 0.3505 -0.1628 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0714 0.0152 6. (0.00002) RY ( 2)Li 1 s( 16.18%)p 2.74( 44.30%)d 2.44( 39.53%) 7. (0.00000) RY ( 3)Li 1 s( 12.50%)p 6.87( 85.89%)d 0.13( 1.61%) 8. (0.00000) RY ( 4)Li 1 s( 38.51%)p 0.98( 37.85%)d 0.61( 23.63%) 9. (0.00000) RY ( 5)Li 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY ( 6)Li 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY ( 7)Li 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY ( 8)Li 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY ( 9)Li 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY (10)Li 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY (11)Li 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY (12)Li 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY (13)Li 1 s( 40.17%)p 1.08( 43.23%)d 0.41( 16.60%) 18. (0.00000) RY (14)Li 1 s( 57.39%)p 0.73( 41.66%)d 0.02( 0.95%) 19. (0.00000) RY (15)Li 1 s( 32.88%)p 2.04( 66.96%)d 0.00( 0.16%) 20. (0.00000) RY (16)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY (17)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY (18)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY (19)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY (20)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY (21)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY (22)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY (23)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY (24)Li 1 s( 45.13%)p 0.49( 22.04%)d 0.73( 32.82%) 29. (0.00000) RY (25)Li 1 s( 7.82%)p 1.07( 8.38%)d10.72( 83.80%) 30. (0.03195) RY ( 1)Li 2 s( 51.89%)p 0.92( 47.57%)d 0.01( 0.53%) 0.0000 0.1459 0.7034 -0.0530 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5713 -0.3505 0.1628 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0714 0.0152 31. (0.00002) RY ( 2)Li 2 s( 16.18%)p 2.74( 44.30%)d 2.44( 39.53%) 32. (0.00000) RY ( 3)Li 2 s( 12.50%)p 6.87( 85.89%)d 0.13( 1.61%) 33. (0.00000) RY ( 4)Li 2 s( 49.27%)p 1.03( 50.57%)d 0.00( 0.16%) 34. (0.00000) RY ( 5)Li 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY ( 6)Li 2 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY ( 7)Li 2 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY ( 8)Li 2 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY ( 9)Li 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY (10)Li 2 s( 0.00%)p 1.00(100.00%) 40. (0.00000) RY (11)Li 2 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY (12)Li 2 s( 0.00%)p 1.00(100.00%) 42. (0.00000) RY (13)Li 2 s( 33.58%)p 0.78( 26.27%)d 1.20( 40.16%) 43. (0.00000) RY (14)Li 2 s( 57.09%)p 0.75( 42.85%)d 0.00( 0.06%) 44. (0.00000) RY (15)Li 2 s( 38.97%)p 1.17( 45.62%)d 0.40( 15.41%) 45. (0.00000) RY (16)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY (17)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY (18)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY (19)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY (20)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY (21)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY (22)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY (23)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY (24)Li 2 s( 40.66%)p 1.29( 52.64%)d 0.16( 6.70%) 54. (0.00000) RY (25)Li 2 s( 2.35%)p 0.93( 2.19%)d40.70( 95.46%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 kcal/mol) E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 3. LP ( 1)Li 1 6. RY ( 2)Li 1 0.78 0.69 0.029 3. LP ( 1)Li 1 18. RY (14)Li 1 0.42 0.62 0.020 from unit 1 to unit 2 3. LP ( 1)Li 1 30. RY ( 1)Li 2 4.09 0.18 0.035 3. LP ( 1)Li 1 31. RY ( 2)Li 2 0.23 0.69 0.016 3. LP ( 1)Li 1 33. RY ( 4)Li 2 0.70 0.83 0.030 3. LP ( 1)Li 1 42. RY (13)Li 2 0.87 1.50 0.045 3. LP ( 1)Li 1 43. RY (14)Li 2 0.16 0.47 0.011 3. LP ( 1)Li 1 44. RY (15)Li 2 0.28 1.11 0.022 3. LP ( 1)Li 1 53. RY (24)Li 2 0.33 0.26 0.012 from unit 2 to unit 1 4. LP ( 1)Li 2 5. RY ( 1)Li 1 4.09 0.18 0.035 4. LP ( 1)Li 2 6. RY ( 2)Li 1 0.23 0.69 0.016 4. LP ( 1)Li 2 8. RY ( 4)Li 1 0.42 0.83 0.024 4. LP ( 1)Li 2 17. RY (13)Li 1 0.15 0.65 0.013 4. LP ( 1)Li 2 18. RY (14)Li 1 0.53 0.62 0.023 4. LP ( 1)Li 2 19. RY (15)Li 1 0.25 0.34 0.011 4. LP ( 1)Li 2 28. RY (24)Li 1 0.81 1.84 0.049 within unit 2 4. LP ( 1)Li 2 31. RY ( 2)Li 2 0.78 0.69 0.029 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (Li) ------ Lewis -------------------------------------- 1. CR ( 1)Li 1 0.99998 -1.86368 3. LP ( 1)Li 1 0.96805 0.01038 30(r),42(r),6(g),33(r) 18(g),53(r),44(r),31(r) 43(r) ------ non-Lewis ---------------------------------- 5. RY ( 1)Li 1 0.03195 0.19527 6. RY ( 2)Li 1 0.00002 0.69746 7. RY ( 3)Li 1 0.00000 0.53132 8. RY ( 4)Li 1 0.00000 0.84446 9. RY ( 5)Li 1 0.00000 0.13119 10. RY ( 6)Li 1 0.00000 0.12122 11. RY ( 7)Li 1 0.00000 0.23662 12. RY ( 8)Li 1 0.00000 0.46838 13. RY ( 9)Li 1 0.00000 0.13119 14. RY (10)Li 1 0.00000 0.12122 15. RY (11)Li 1 0.00000 0.23662 16. RY (12)Li 1 0.00000 0.46838 17. RY (13)Li 1 0.00000 0.65567 18. RY (14)Li 1 0.00000 0.62866 19. RY (15)Li 1 0.00000 0.34736 20. RY (16)Li 1 0.00000 0.34222 21. RY (17)Li 1 0.00000 1.28397 22. RY (18)Li 1 0.00000 0.39752 23. RY (19)Li 1 0.00000 1.29164 24. RY (20)Li 1 0.00000 0.39752 25. RY (21)Li 1 0.00000 1.29164 26. RY (22)Li 1 0.00000 0.34221 27. RY (23)Li 1 0.00000 1.28397 28. RY (24)Li 1 0.00000 1.84861 29. RY (25)Li 1 0.00000 1.11347 ------------------------------- Total Lewis 1.96803 ( 98.4015%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.03197 ( 1.5985%) ------------------------------- Total unit 1 2.00000 (100.0000%) Charge unit 1 -0.50000 Molecular unit 2 (Li) ------ Lewis -------------------------------------- 2. CR ( 1)Li 2 0.99998 -1.86368 4. LP ( 1)Li 2 0.96805 0.01038 5(r),28(r),31(g),18(r),8(r) 19(r),6(r),17(r) ------ non-Lewis ---------------------------------- 30. RY ( 1)Li 2 0.03195 0.19527 31. RY ( 2)Li 2 0.00002 0.69746 32. RY ( 3)Li 2 0.00000 0.53132 33. RY ( 4)Li 2 0.00000 0.83901 34. RY ( 5)Li 2 0.00000 0.13119 35. RY ( 6)Li 2 0.00000 0.12122 36. RY ( 7)Li 2 0.00000 0.23662 37. RY ( 8)Li 2 0.00000 0.46838 38. RY ( 9)Li 2 0.00000 0.13119 39. RY (10)Li 2 0.00000 0.12122 40. RY (11)Li 2 0.00000 0.23662 41. RY (12)Li 2 0.00000 0.46838 42. RY (13)Li 2 0.00000 1.50590 43. RY (14)Li 2 0.00000 0.48251 44. RY (15)Li 2 0.00000 1.12260 45. RY (16)Li 2 0.00000 0.34222 46. RY (17)Li 2 0.00000 1.28397 47. RY (18)Li 2 0.00000 0.39752 48. RY (19)Li 2 0.00000 1.29164 49. RY (20)Li 2 0.00000 0.39752 50. RY (21)Li 2 0.00000 1.29164 51. RY (22)Li 2 0.00000 0.34221 52. RY (23)Li 2 0.00000 1.28397 53. RY (24)Li 2 0.00000 0.26893 54. RY (25)Li 2 0.00000 1.21929 ------------------------------- Total Lewis 1.96803 ( 98.4015%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.03197 ( 1.5985%) ------------------------------- Total unit 2 2.00000 (100.0000%) Charge unit 2 -0.50000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 758265 words of 99979154 available 0 candidate reference structure(s) calculated by SR LEWIS Candidate reference structure taken from NBO search Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Reference 1: rho*=0.06394, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.06394 0.00870 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. Li 1 0 2. Li 0 1 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. Li t 0.5000 0.0000 c --- 0.0000 i --- 0.0000 2. Li t 0.0000 0.5000 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. Li 0.0000 0.0000 0.0000 2. Li 0.0000 0.0000 0.0000 $NRTSTRA STR ! Wgt =100.00% LONE 1 1 2 1 END END $END *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Li 1 s Cor( 1s) 0.99998 -1.86182 2 Li 1 s Val( 2s) 0.46173 0.03675 3 Li 1 s Ryd( 3s) 0.00852 0.25853 4 Li 1 s Ryd( 4s) 0.00008 0.92855 5 Li 1 s Ryd( 5s) 0.00000 2.79922 6 Li 1 px Ryd( 2p) 0.00000 0.13527 7 Li 1 px Ryd( 3p) 0.00000 0.12432 8 Li 1 px Ryd( 4p) 0.00000 0.23869 9 Li 1 px Ryd( 5p) 0.00000 0.46940 10 Li 1 py Ryd( 2p) 0.00000 0.13527 11 Li 1 py Ryd( 3p) 0.00000 0.12432 12 Li 1 py Ryd( 4p) 0.00000 0.23869 13 Li 1 py Ryd( 5p) 0.00000 0.46940 14 Li 1 pz Ryd( 2p) 0.01876 0.19945 15 Li 1 pz Ryd( 3p) 0.01068 0.15936 16 Li 1 pz Ryd( 4p) 0.00001 0.33940 17 Li 1 pz Ryd( 5p) 0.00001 0.40632 18 Li 1 dxy Ryd( 3d) 0.00000 0.34709 19 Li 1 dxy Ryd( 4d) 0.00000 1.28574 20 Li 1 dxz Ryd( 3d) 0.00000 0.40922 21 Li 1 dxz Ryd( 4d) 0.00000 1.29238 22 Li 1 dyz Ryd( 3d) 0.00000 0.40922 23 Li 1 dyz Ryd( 4d) 0.00000 1.29238 24 Li 1 dx2y2 Ryd( 4d) 0.00000 0.34709 25 Li 1 dx2y2 Ryd( 3d) 0.00000 1.28574 26 Li 1 dz2 Ryd( 3d) 0.00022 0.53941 27 Li 1 dz2 Ryd( 4d) 0.00002 1.27924 28 Li 2 s Cor( 1s) 0.99998 -1.86182 29 Li 2 s Val( 2s) 0.46173 0.03675 30 Li 2 s Ryd( 3s) 0.00852 0.25853 31 Li 2 s Ryd( 4s) 0.00008 0.92855 32 Li 2 s Ryd( 5s) 0.00000 2.79922 33 Li 2 px Ryd( 2p) 0.00000 0.13527 34 Li 2 px Ryd( 3p) 0.00000 0.12432 35 Li 2 px Ryd( 4p) 0.00000 0.23869 36 Li 2 px Ryd( 5p) 0.00000 0.46940 37 Li 2 py Ryd( 2p) 0.00000 0.13527 38 Li 2 py Ryd( 3p) 0.00000 0.12432 39 Li 2 py Ryd( 4p) 0.00000 0.23869 40 Li 2 py Ryd( 5p) 0.00000 0.46940 41 Li 2 pz Ryd( 2p) 0.01876 0.19945 42 Li 2 pz Ryd( 3p) 0.01068 0.15936 43 Li 2 pz Ryd( 4p) 0.00001 0.33940 44 Li 2 pz Ryd( 5p) 0.00001 0.40632 45 Li 2 dxy Ryd( 3d) 0.00000 0.34709 46 Li 2 dxy Ryd( 4d) 0.00000 1.28574 47 Li 2 dxz Ryd( 3d) 0.00000 0.40922 48 Li 2 dxz Ryd( 4d) 0.00000 1.29238 49 Li 2 dyz Ryd( 3d) 0.00000 0.40922 50 Li 2 dyz Ryd( 4d) 0.00000 1.29238 51 Li 2 dx2y2 Ryd( 4d) 0.00000 0.34709 52 Li 2 dx2y2 Ryd( 3d) 0.00000 1.28574 53 Li 2 dz2 Ryd( 3d) 0.00022 0.53941 54 Li 2 dz2 Ryd( 4d) 0.00002 1.27924 Population inversion found on atom Li 1 Population inversion found on atom Li 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Li 1 0.00000 0.99998 0.46173 0.03829 1.50000 Li 2 0.00000 0.99998 0.46173 0.03829 1.50000 ==================================================================== * Total * 0.00000 1.99995 0.92347 0.07658 3.00000 Natural Population --------------------------------------------------------- Core 1.99995 ( 99.9977% of 2) Valence 0.92347 ( 92.3469% of 1) Natural Minimal Basis 2.92342 ( 97.4475% of 3) Natural Rydberg Basis 0.07658 ( 2.5525% of 3) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Li 1 [core]2s( 0.46)2p( 0.02)3s( 0.01)3p( 0.01) Li 2 [core]2s( 0.46)2p( 0.02)3s( 0.01)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 2.99995 0.00005 2 1 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. ------------------------------------------------------- Core 1.99995 ( 99.998% of 2) Valence Lewis 1.00000 (100.000% of 1) ================== ============================= Total Lewis 2.99995 ( 99.998% of 3) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 3) Rydberg non-Lewis 0.00004 ( 0.001% of 3) ================== ============================= Total non-Lewis 0.00005 ( 0.002% of 3) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (0.99998) CR ( 1)Li 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (0.99998) CR ( 1)Li 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.00000) BD ( 1)Li 1-Li 2 ( 50.00%) 0.7071*Li 1 s( 94.07%)p 0.06( 5.89%)d 0.00( 0.05%) 0.0000 0.9610 0.1305 0.0122 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1937 -0.1461 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0206 0.0055 ( 50.00%) 0.7071*Li 2 s( 94.07%)p 0.06( 5.89%)d 0.00( 0.05%) 0.0000 0.9610 0.1305 0.0122 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1937 0.1461 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0206 0.0055 ---------------- non-Lewis ---------------------------------------------------- 4. (0.00000) BD*( 1)Li 1-Li 2 ( 50.00%) 0.7071*Li 1 s( 94.07%)p 0.06( 5.89%)d 0.00( 0.05%) ( 50.00%) -0.7071*Li 2 s( 94.07%)p 0.06( 5.89%)d 0.00( 0.05%) 5. (0.00002) RY ( 1)Li 1 s( 18.84%)p 2.49( 46.88%)d 1.82( 34.28%) 6. (0.00000) RY ( 2)Li 1 s( 9.78%)p 8.68( 84.87%)d 0.55( 5.35%) 7. (0.00000) RY ( 3)Li 1 s( 47.22%)p 0.91( 42.83%)d 0.21( 9.95%) 8. (0.00000) RY ( 4)Li 1 s( 52.21%)p 0.89( 46.34%)d 0.03( 1.45%) 9. (0.00000) RY ( 5)Li 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY ( 6)Li 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY ( 7)Li 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY ( 8)Li 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY ( 9)Li 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY (10)Li 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY (11)Li 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY (12)Li 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY (13)Li 1 s( 48.52%)p 1.06( 51.21%)d 0.01( 0.27%) 18. (0.00000) RY (14)Li 1 s( 43.69%)p 0.94( 41.25%)d 0.34( 15.06%) 19. (0.00000) RY (15)Li 1 s( 31.61%)p 1.62( 51.25%)d 0.54( 17.14%) 20. (0.00000) RY (16)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY (17)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY (18)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY (19)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY (20)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY (21)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY (22)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY (23)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY (24)Li 1 s( 53.58%)p 0.21( 11.36%)d 0.65( 35.06%) 29. (0.00000) RY (25)Li 1 s( 0.49%)p37.23( 18.13%)d99.99( 81.38%) 30. (0.00002) RY ( 1)Li 2 s( 18.84%)p 2.49( 46.88%)d 1.82( 34.28%) 31. (0.00000) RY ( 2)Li 2 s( 9.78%)p 8.68( 84.87%)d 0.55( 5.35%) 32. (0.00000) RY ( 3)Li 2 s( 92.75%)p 0.08( 7.22%)d 0.00( 0.02%) 33. (0.00000) RY ( 4)Li 2 s( 48.28%)p 1.00( 48.36%)d 0.07( 3.36%) 34. (0.00000) RY ( 5)Li 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY ( 6)Li 2 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY ( 7)Li 2 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY ( 8)Li 2 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY ( 9)Li 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY (10)Li 2 s( 0.00%)p 1.00(100.00%) 40. (0.00000) RY (11)Li 2 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY (12)Li 2 s( 0.00%)p 1.00(100.00%) 42. (0.00000) RY (13)Li 2 s( 81.14%)p 0.23( 18.33%)d 0.01( 0.54%) 43. (0.00000) RY (14)Li 2 s( 10.22%)p 7.49( 76.51%)d 1.30( 13.27%) 44. (0.00000) RY (15)Li 2 s( 29.44%)p 2.29( 67.55%)d 0.10( 3.01%) 45. (0.00000) RY (16)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY (17)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY (18)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY (19)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY (20)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY (21)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY (22)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY (23)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY (24)Li 2 s( 14.73%)p 2.53( 37.21%)d 3.26( 48.06%) 54. (0.00000) RY (25)Li 2 s( 0.76%)p 9.47( 7.18%)d99.99( 92.06%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== None exceeding thresholds SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (Li2) ------ Lewis -------------------------------------- 1. CR ( 1)Li 1 0.99998 -1.86182 2. CR ( 1)Li 2 0.99998 -1.86182 3. BD ( 1)Li 1-Li 2 1.00000 -0.01205 ------ non-Lewis ---------------------------------- 4. BD*( 1)Li 1-Li 2 0.00000 0.12080 5. RY ( 1)Li 1 0.00002 0.69659 6. RY ( 2)Li 1 0.00000 0.46597 7. RY ( 3)Li 1 0.00000 0.27990 8. RY ( 4)Li 1 0.00000 0.99621 9. RY ( 5)Li 1 0.00000 0.13527 10. RY ( 6)Li 1 0.00000 0.12432 11. RY ( 7)Li 1 0.00000 0.23869 12. RY ( 8)Li 1 0.00000 0.46940 13. RY ( 9)Li 1 0.00000 0.13527 14. RY (10)Li 1 0.00000 0.12432 15. RY (11)Li 1 0.00000 0.23869 16. RY (12)Li 1 0.00000 0.46940 17. RY (13)Li 1 0.00000 0.65578 18. RY (14)Li 1 0.00000 0.35254 19. RY (15)Li 1 0.00000 0.82124 20. RY (16)Li 1 0.00000 0.34709 21. RY (17)Li 1 0.00000 1.28574 22. RY (18)Li 1 0.00000 0.40922 23. RY (19)Li 1 0.00000 1.29238 24. RY (20)Li 1 0.00000 0.40922 25. RY (21)Li 1 0.00000 1.29238 26. RY (22)Li 1 0.00000 0.34709 27. RY (23)Li 1 0.00000 1.28574 28. RY (24)Li 1 0.00000 1.52888 29. RY (25)Li 1 0.00000 1.09475 30. RY ( 1)Li 2 0.00002 0.69659 31. RY ( 2)Li 2 0.00000 0.46597 32. RY ( 3)Li 2 0.00000 0.21600 33. RY ( 4)Li 2 0.00000 1.07460 34. RY ( 5)Li 2 0.00000 0.13527 35. RY ( 6)Li 2 0.00000 0.12432 36. RY ( 7)Li 2 0.00000 0.23869 37. RY ( 8)Li 2 0.00000 0.46940 38. RY ( 9)Li 2 0.00000 0.13527 39. RY (10)Li 2 0.00000 0.12432 40. RY (11)Li 2 0.00000 0.23869 41. RY (12)Li 2 0.00000 0.46940 42. RY (13)Li 2 0.00000 0.70170 43. RY (14)Li 2 0.00000 0.32564 44. RY (15)Li 2 0.00000 1.30924 45. RY (16)Li 2 0.00000 0.34709 46. RY (17)Li 2 0.00000 1.28574 47. RY (18)Li 2 0.00000 0.40922 48. RY (19)Li 2 0.00000 1.29238 49. RY (20)Li 2 0.00000 0.40922 50. RY (21)Li 2 0.00000 1.29238 51. RY (22)Li 2 0.00000 0.34709 52. RY (23)Li 2 0.00000 1.28574 53. RY (24)Li 2 0.00000 0.91685 54. RY (25)Li 2 0.00000 1.18526 ------------------------------- Total Lewis 2.99995 ( 99.9985%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00004 ( 0.0015%) ------------------------------- Total unit 1 3.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE ALPHA LONE 1 1 2 1 END END BETA BOND S 1 2 END END $END NATURAL RESONANCE THEORY ANALYSIS, beta spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 758265 words of 99979154 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Reference 1: rho*=0.00005, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00005 0.00001 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. Li 0 1 2. Li 1 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. Li t 0.0000 0.5000 c --- 0.5000 i --- 0.0000 2. Li t 0.5000 0.0000 c 0.5000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. Li 0.5000 0.5000 0.0000 2. Li 0.5000 0.5000 0.0000 Natural Bond Order (total): Atom 1 2 ---- ------ ------ 1. Li 0.5000 0.5000 2. Li 0.5000 0.5000 Natural Atomic Valencies (total): Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. Li 0.5000 0.5000 0.0000 2. Li 0.5000 0.5000 0.0000 $NRTSTRB STR ! Wgt =100.00% BOND S 1 2 END END $END Maximum scratch memory used by NBO was 1170792 words (8.93 MB) Maximum scratch memory used by G09NBO was 29020 words (0.22 MB) Read Unf file /scratch/webmo-13362/324059/Gau-29405.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title [Li2] - NAtoms= 2 NBasis= 54 NBsUse= 54 ICharg= -1 Multip= 2 NE= 7 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -15.0320859307 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\UB3LYP\6-311+G(2d,p)\Li2(1-,2)\ZDANOVSKAIA\19- Jan-2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom =Connectivity\\[Li2] -\\-1,2\Li\Li,1,3.02473\\Version=EM64L-G09RevD.01 \State=2-SGU\HF=-15.0320859\S2=0.828273\S2-1=0.\S2A=0.75\RMSD=7.456e-0 9\Dipole=0.,0.,0.\Quadrupole=10.9098164,10.9098164,-21.8196329,0.,0.,0 .\PG=D*H [C*(Li1.Li1)]\\@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 0 minutes 1.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 19 11:42:47 2019.