Entering Link 1 = C:\G03W\l1.exe PID= 2704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 05-Dec-2008 ****************************************** %chk=tif4_optfreqmo %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------- # opt freq rb3lyp/lanl2dz geom=connectivity pop=full ---------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=3,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------- TiF4 opt freq mo ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ti F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 Variables: B1 1.76073 B2 1.76073 B3 1.76073 B4 1.76073 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7607 estimate D2E/DX2 ! ! R2 R(1,3) 1.7607 estimate D2E/DX2 ! ! R3 R(1,4) 1.7607 estimate D2E/DX2 ! ! R4 R(1,5) 1.7607 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 22 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.760727 3 9 0 1.660029 0.000000 -0.586909 4 9 0 -0.830014 -1.437627 -0.586909 5 9 0 -0.830014 1.437627 -0.586909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ti 0.000000 2 F 1.760727 0.000000 3 F 1.760727 2.875255 0.000000 4 F 1.760727 2.875255 2.875255 0.000000 5 F 1.760727 2.875255 2.875255 2.875255 0.000000 Stoichiometry F4Ti Framework group TD[O(Ti),4C3(F)] Deg. of freedom 1 Full point group TD Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 22 0 0.000000 0.000000 0.000000 2 9 0 1.016556 1.016556 1.016556 3 9 0 -1.016556 -1.016556 1.016556 4 9 0 -1.016556 1.016556 -1.016556 5 9 0 1.016556 -1.016556 -1.016556 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177144 3.2177144 3.2177144 Standard basis: LANL2DZ (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 153 primitive gaussians, 60 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 219.2813828629 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 24 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 3211 LenC2= 401 LenP2D= 2383. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 58 RedAO= T NBF= 16 14 14 14 NBsUse= 58 1.00D-06 NBFU= 16 14 14 14 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.60D-02 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. 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. Keep R1 integrals in memory in canonical form, NReq= 3449251. SCF Done: E(RB+HF-LYP) = -457.816883627 A.U. after 9 cycles Convg = 0.8654D-08 -V/T = 2.0858 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.75108 -24.75107 -24.75107 -24.75107 -2.57731 Alpha occ. eigenvalues -- -1.70300 -1.70300 -1.70300 -1.21179 -1.19938 Alpha occ. eigenvalues -- -1.19938 -1.19938 -0.52016 -0.52016 -0.52016 Alpha occ. eigenvalues -- -0.50894 -0.50894 -0.49134 -0.47403 -0.47403 Alpha occ. eigenvalues -- -0.47403 -0.45735 -0.45735 -0.45735 Alpha virt. eigenvalues -- -0.16444 -0.16444 -0.12065 -0.12065 -0.12065 Alpha virt. eigenvalues -- -0.02681 0.00870 0.00870 0.00870 0.10425 Alpha virt. eigenvalues -- 0.10425 0.10425 0.28342 0.28342 0.28342 Alpha virt. eigenvalues -- 0.28758 0.28758 0.44052 0.84033 0.84033 Alpha virt. eigenvalues -- 0.84033 0.85044 0.85044 0.85044 1.00450 Alpha virt. eigenvalues -- 1.00450 1.00450 1.13223 1.13223 1.39539 Alpha virt. eigenvalues -- 1.65470 1.65470 1.65470 3.56788 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O EIGENVALUES -- -24.75108 -24.75107 -24.75107 -24.75107 -2.57731 1 1 Ti 1S 0.00149 0.00000 0.00000 0.00000 0.99455 2 2S 0.00167 0.00000 0.00000 0.00000 -0.01105 3 3S -0.00042 0.00000 0.00000 0.00000 0.00293 4 4PX 0.00000 0.00000 0.00000 0.00020 0.00000 5 4PY 0.00000 0.00020 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00020 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00066 0.00000 8 5PY 0.00000 0.00066 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00066 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00023 0.00000 11 6PY 0.00000 -0.00023 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 -0.00023 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00008 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00008 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00008 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00044 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00044 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00044 0.00000 0.00000 23 2 F 1S 0.49953 0.49953 0.49953 0.49953 -0.00404 24 2S 0.00238 0.00229 0.00229 0.00229 0.00842 25 3S -0.00130 -0.00112 -0.00112 -0.00112 0.00460 26 4PX -0.00022 -0.00020 -0.00020 -0.00020 -0.00495 27 4PY -0.00022 -0.00020 -0.00020 -0.00020 -0.00495 28 4PZ -0.00022 -0.00020 -0.00020 -0.00020 -0.00495 29 5PX 0.00025 0.00011 0.00011 0.00014 0.00151 30 5PY 0.00025 0.00014 0.00011 0.00011 0.00151 31 5PZ 0.00025 0.00011 0.00014 0.00011 0.00151 32 3 F 1S 0.49953 -0.49953 0.49953 -0.49953 -0.00404 33 2S 0.00238 -0.00229 0.00229 -0.00229 0.00842 34 3S -0.00130 0.00112 -0.00112 0.00112 0.00460 35 4PX 0.00022 -0.00020 0.00020 -0.00020 0.00495 36 4PY 0.00022 -0.00020 0.00020 -0.00020 0.00495 37 4PZ -0.00022 0.00020 -0.00020 0.00020 -0.00495 38 5PX -0.00025 0.00011 -0.00011 0.00014 -0.00151 39 5PY -0.00025 0.00014 -0.00011 0.00011 -0.00151 40 5PZ 0.00025 -0.00011 0.00014 -0.00011 0.00151 41 4 F 1S 0.49953 0.49953 -0.49953 -0.49953 -0.00404 42 2S 0.00238 0.00229 -0.00229 -0.00229 0.00842 43 3S -0.00130 -0.00112 0.00112 0.00112 0.00460 44 4PX 0.00022 0.00020 -0.00020 -0.00020 0.00495 45 4PY -0.00022 -0.00020 0.00020 0.00020 -0.00495 46 4PZ 0.00022 0.00020 -0.00020 -0.00020 0.00495 47 5PX -0.00025 -0.00011 0.00011 0.00014 -0.00151 48 5PY 0.00025 0.00014 -0.00011 -0.00011 0.00151 49 5PZ -0.00025 -0.00011 0.00014 0.00011 -0.00151 50 5 F 1S 0.49953 -0.49953 -0.49953 0.49953 -0.00404 51 2S 0.00238 -0.00229 -0.00229 0.00229 0.00842 52 3S -0.00130 0.00112 0.00112 -0.00112 0.00460 53 4PX -0.00022 0.00020 0.00020 -0.00020 -0.00495 54 4PY 0.00022 -0.00020 -0.00020 0.00020 0.00495 55 4PZ 0.00022 -0.00020 -0.00020 0.00020 0.00495 56 5PX 0.00025 -0.00011 -0.00011 0.00014 0.00151 57 5PY -0.00025 0.00014 0.00011 -0.00011 -0.00151 58 5PZ -0.00025 0.00011 0.00014 -0.00011 -0.00151 6 7 8 9 10 (T2)--O (T2)--O (T2)--O (A1)--O (T2)--O EIGENVALUES -- -1.70300 -1.70300 -1.70300 -1.21179 -1.19938 1 1 Ti 1S 0.00000 0.00000 0.00000 -0.10538 0.00000 2 2S 0.00000 0.00000 0.00000 0.07066 0.00000 3 3S 0.00000 0.00000 0.00000 -0.01234 0.00000 4 4PX 0.00000 0.97965 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.97965 0.00000 -0.23368 6 4PZ 0.97965 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00099 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00099 0.00000 0.02226 9 5PZ 0.00099 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 -0.00024 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 -0.00024 0.00000 -0.00281 12 6PZ -0.00024 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.01197 0.00000 0.06726 15 7D-1 0.00000 0.01197 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.01197 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 -0.00095 0.00000 0.00752 20 8D-1 0.00000 -0.00095 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 -0.00095 0.00000 0.00000 0.00000 0.00000 23 2 F 1S -0.01707 -0.01707 -0.01707 -0.12547 -0.12499 24 2S 0.03835 0.03835 0.03835 0.27349 0.27178 25 3S 0.02449 0.02449 0.02449 0.25265 0.25735 26 4PX -0.01615 -0.00958 -0.01615 -0.02404 -0.01980 27 4PY -0.01615 -0.01615 -0.00958 -0.02404 -0.02314 28 4PZ -0.00958 -0.01615 -0.01615 -0.02404 -0.01980 29 5PX 0.00067 0.00187 0.00067 -0.01099 -0.01266 30 5PY 0.00067 0.00067 0.00187 -0.01099 -0.01354 31 5PZ 0.00187 0.00067 0.00067 -0.01099 -0.01266 32 3 F 1S -0.01707 0.01707 0.01707 -0.12547 0.12499 33 2S 0.03835 -0.03835 -0.03835 0.27349 -0.27178 34 3S 0.02449 -0.02449 -0.02449 0.25265 -0.25735 35 4PX 0.01615 -0.00958 -0.01615 0.02404 -0.01980 36 4PY 0.01615 -0.01615 -0.00958 0.02404 -0.02314 37 4PZ -0.00958 0.01615 0.01615 -0.02404 0.01980 38 5PX -0.00067 0.00187 0.00067 0.01099 -0.01266 39 5PY -0.00067 0.00067 0.00187 0.01099 -0.01354 40 5PZ 0.00187 -0.00067 -0.00067 -0.01099 0.01266 41 4 F 1S 0.01707 0.01707 -0.01707 -0.12547 -0.12499 42 2S -0.03835 -0.03835 0.03835 0.27349 0.27178 43 3S -0.02449 -0.02449 0.02449 0.25265 0.25735 44 4PX -0.01615 -0.00958 0.01615 0.02404 0.01980 45 4PY 0.01615 0.01615 -0.00958 -0.02404 -0.02314 46 4PZ -0.00958 -0.01615 0.01615 0.02404 0.01980 47 5PX 0.00067 0.00187 -0.00067 0.01099 0.01266 48 5PY -0.00067 -0.00067 0.00187 -0.01099 -0.01354 49 5PZ 0.00187 0.00067 -0.00067 0.01099 0.01266 50 5 F 1S 0.01707 -0.01707 0.01707 -0.12547 0.12499 51 2S -0.03835 0.03835 -0.03835 0.27349 -0.27178 52 3S -0.02449 0.02449 -0.02449 0.25265 -0.25735 53 4PX 0.01615 -0.00958 0.01615 -0.02404 0.01980 54 4PY -0.01615 0.01615 -0.00958 0.02404 -0.02314 55 4PZ -0.00958 0.01615 -0.01615 0.02404 -0.01980 56 5PX -0.00067 0.00187 -0.00067 -0.01099 0.01266 57 5PY 0.00067 -0.00067 0.00187 0.01099 -0.01354 58 5PZ 0.00187 -0.00067 0.00067 0.01099 -0.01266 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (T2)--O (T2)--O EIGENVALUES -- -1.19938 -1.19938 -0.52016 -0.52016 -0.52016 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 -0.23368 0.00000 -0.08963 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.08963 6 4PZ -0.23368 0.00000 -0.08963 0.00000 0.00000 7 5PX 0.00000 0.02226 0.00000 -0.06529 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.06529 9 5PZ 0.02226 0.00000 -0.06529 0.00000 0.00000 10 6PX 0.00000 -0.00281 0.00000 0.00584 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00584 12 6PZ -0.00281 0.00000 0.00584 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.36999 15 7D-1 0.00000 0.06726 0.00000 0.36999 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.06726 0.00000 0.36999 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.02318 20 8D-1 0.00000 0.00752 0.00000 0.02318 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00752 0.00000 0.02318 0.00000 0.00000 23 2 F 1S -0.12499 -0.12499 0.01705 0.01705 0.01705 24 2S 0.27178 0.27178 -0.04063 -0.04063 -0.04063 25 3S 0.25735 0.25735 -0.03817 -0.03817 -0.03817 26 4PX -0.01980 -0.02314 -0.10367 -0.30275 -0.10367 27 4PY -0.01980 -0.01980 -0.10367 -0.10367 -0.30275 28 4PZ -0.02314 -0.01980 -0.30275 -0.10367 -0.10367 29 5PX -0.01266 -0.01354 -0.04329 -0.13145 -0.04329 30 5PY -0.01266 -0.01266 -0.04329 -0.04329 -0.13145 31 5PZ -0.01354 -0.01266 -0.13145 -0.04329 -0.04329 32 3 F 1S -0.12499 0.12499 0.01705 -0.01705 -0.01705 33 2S 0.27178 -0.27178 -0.04063 0.04063 0.04063 34 3S 0.25735 -0.25735 -0.03817 0.03817 0.03817 35 4PX 0.01980 -0.02314 0.10367 -0.30275 -0.10367 36 4PY 0.01980 -0.01980 0.10367 -0.10367 -0.30275 37 4PZ -0.02314 0.01980 -0.30275 0.10367 0.10367 38 5PX 0.01266 -0.01354 0.04329 -0.13145 -0.04329 39 5PY 0.01266 -0.01266 0.04329 -0.04329 -0.13145 40 5PZ -0.01354 0.01266 -0.13145 0.04329 0.04329 41 4 F 1S 0.12499 0.12499 -0.01705 -0.01705 0.01705 42 2S -0.27178 -0.27178 0.04063 0.04063 -0.04063 43 3S -0.25735 -0.25735 0.03817 0.03817 -0.03817 44 4PX -0.01980 -0.02314 -0.10367 -0.30275 0.10367 45 4PY 0.01980 0.01980 0.10367 0.10367 -0.30275 46 4PZ -0.02314 -0.01980 -0.30275 -0.10367 0.10367 47 5PX -0.01266 -0.01354 -0.04329 -0.13145 0.04329 48 5PY 0.01266 0.01266 0.04329 0.04329 -0.13145 49 5PZ -0.01354 -0.01266 -0.13145 -0.04329 0.04329 50 5 F 1S 0.12499 -0.12499 -0.01705 0.01705 -0.01705 51 2S -0.27178 0.27178 0.04063 -0.04063 0.04063 52 3S -0.25735 0.25735 0.03817 -0.03817 0.03817 53 4PX 0.01980 -0.02314 0.10367 -0.30275 0.10367 54 4PY -0.01980 0.01980 -0.10367 0.10367 -0.30275 55 4PZ -0.02314 0.01980 -0.30275 0.10367 -0.10367 56 5PX 0.01266 -0.01354 0.04329 -0.13145 0.04329 57 5PY -0.01266 0.01266 -0.04329 0.04329 -0.13145 58 5PZ -0.01354 0.01266 -0.13145 0.04329 -0.04329 16 17 18 19 20 (E)--O (E)--O (A1)--O (T2)--O (T2)--O EIGENVALUES -- -0.50894 -0.50894 -0.49134 -0.47403 -0.47403 1 1 Ti 1S 0.00000 0.00000 -0.07023 0.00000 0.00000 2 2S 0.00000 0.00000 0.24524 0.00000 0.00000 3 3S 0.00000 0.00000 -0.13349 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.17374 5 4PY 0.00000 0.00000 0.00000 0.17374 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.07290 8 5PY 0.00000 0.00000 0.00000 -0.07290 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.01965 11 6PY 0.00000 0.00000 0.00000 0.01965 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.28760 0.07029 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 -0.02704 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 -0.02704 16 7D+2 -0.07029 0.28760 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.10586 0.02587 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.06120 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.06120 21 8D+2 -0.02587 0.10586 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.00000 0.00000 0.01955 -0.00749 -0.00749 24 2S 0.00000 0.00000 -0.04931 0.02438 0.02438 25 3S 0.00000 0.00000 -0.05300 -0.00133 -0.00133 26 4PX -0.19084 0.19947 -0.21081 0.23641 -0.15557 27 4PY -0.07732 -0.26501 -0.21081 -0.15557 0.23641 28 4PZ 0.26816 0.06554 -0.21081 0.23641 0.23641 29 5PX -0.07935 0.08294 -0.09702 0.11948 -0.06342 30 5PY -0.03215 -0.11019 -0.09702 -0.06342 0.11948 31 5PZ 0.11150 0.02725 -0.09702 0.11948 0.11948 32 3 F 1S 0.00000 0.00000 0.01955 0.00749 0.00749 33 2S 0.00000 0.00000 -0.04931 -0.02438 -0.02438 34 3S 0.00000 0.00000 -0.05300 0.00133 0.00133 35 4PX 0.19084 -0.19947 0.21081 0.23641 -0.15557 36 4PY 0.07732 0.26501 0.21081 -0.15557 0.23641 37 4PZ 0.26816 0.06554 -0.21081 -0.23641 -0.23641 38 5PX 0.07935 -0.08294 0.09702 0.11948 -0.06342 39 5PY 0.03215 0.11019 0.09702 -0.06342 0.11948 40 5PZ 0.11150 0.02725 -0.09702 -0.11948 -0.11948 41 4 F 1S 0.00000 0.00000 0.01955 -0.00749 0.00749 42 2S 0.00000 0.00000 -0.04931 0.02438 -0.02438 43 3S 0.00000 0.00000 -0.05300 -0.00133 0.00133 44 4PX 0.19084 -0.19947 0.21081 -0.23641 -0.15557 45 4PY -0.07732 -0.26501 -0.21081 -0.15557 -0.23641 46 4PZ -0.26816 -0.06554 0.21081 -0.23641 0.23641 47 5PX 0.07935 -0.08294 0.09702 -0.11948 -0.06342 48 5PY -0.03215 -0.11019 -0.09702 -0.06342 -0.11948 49 5PZ -0.11150 -0.02725 0.09702 -0.11948 0.11948 50 5 F 1S 0.00000 0.00000 0.01955 0.00749 -0.00749 51 2S 0.00000 0.00000 -0.04931 -0.02438 0.02438 52 3S 0.00000 0.00000 -0.05300 0.00133 -0.00133 53 4PX -0.19084 0.19947 -0.21081 -0.23641 -0.15557 54 4PY 0.07732 0.26501 0.21081 -0.15557 -0.23641 55 4PZ -0.26816 -0.06554 0.21081 0.23641 -0.23641 56 5PX -0.07935 0.08294 -0.09702 -0.11948 -0.06342 57 5PY 0.03215 0.11019 0.09702 -0.06342 -0.11948 58 5PZ -0.11150 -0.02725 0.09702 0.11948 -0.11948 21 22 23 24 25 (T2)--O (T1)--O (T1)--O (T1)--O (E)--V EIGENVALUES -- -0.47403 -0.45735 -0.45735 -0.45735 -0.16444 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.17374 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ -0.07290 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.01965 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.91938 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 -0.10544 17 7D-2 -0.02704 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.12296 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 -0.01410 22 8D-2 0.06120 0.00000 0.00000 0.00000 0.00000 23 2 F 1S -0.00749 0.00000 0.00000 0.00000 0.00000 24 2S 0.02438 0.00000 0.00000 0.00000 0.00000 25 3S -0.00133 0.00000 0.00000 0.00000 0.00000 26 4PX 0.23641 0.27108 0.00000 0.27108 0.08940 27 4PY 0.23641 0.00000 0.27108 -0.27108 0.05977 28 4PZ -0.15557 -0.27108 -0.27108 0.00000 -0.14917 29 5PX 0.11948 0.13337 0.00000 0.13337 0.04930 30 5PY 0.11948 0.00000 0.13337 -0.13337 0.03296 31 5PZ -0.06342 -0.13337 -0.13337 0.00000 -0.08227 32 3 F 1S -0.00749 0.00000 0.00000 0.00000 0.00000 33 2S 0.02438 0.00000 0.00000 0.00000 0.00000 34 3S -0.00133 0.00000 0.00000 0.00000 0.00000 35 4PX -0.23641 0.27108 0.00000 -0.27108 -0.08940 36 4PY -0.23641 0.00000 0.27108 0.27108 -0.05977 37 4PZ -0.15557 0.27108 0.27108 0.00000 -0.14917 38 5PX -0.11948 0.13337 0.00000 -0.13337 -0.04930 39 5PY -0.11948 0.00000 0.13337 0.13337 -0.03296 40 5PZ -0.06342 0.13337 0.13337 0.00000 -0.08227 41 4 F 1S 0.00749 0.00000 0.00000 0.00000 0.00000 42 2S -0.02438 0.00000 0.00000 0.00000 0.00000 43 3S 0.00133 0.00000 0.00000 0.00000 0.00000 44 4PX 0.23641 -0.27108 0.00000 0.27108 -0.08940 45 4PY -0.23641 0.00000 -0.27108 0.27108 0.05977 46 4PZ -0.15557 0.27108 -0.27108 0.00000 0.14917 47 5PX 0.11948 -0.13337 0.00000 0.13337 -0.04930 48 5PY -0.11948 0.00000 -0.13337 0.13337 0.03296 49 5PZ -0.06342 0.13337 -0.13337 0.00000 0.08227 50 5 F 1S 0.00749 0.00000 0.00000 0.00000 0.00000 51 2S -0.02438 0.00000 0.00000 0.00000 0.00000 52 3S 0.00133 0.00000 0.00000 0.00000 0.00000 53 4PX -0.23641 -0.27108 0.00000 -0.27108 0.08940 54 4PY 0.23641 0.00000 -0.27108 -0.27108 -0.05977 55 4PZ -0.15557 -0.27108 0.27108 0.00000 0.14917 56 5PX -0.11948 -0.13337 0.00000 -0.13337 0.04930 57 5PY 0.11948 0.00000 -0.13337 -0.13337 -0.03296 58 5PZ -0.06342 -0.13337 0.13337 0.00000 0.08227 26 27 28 29 30 (E)--V (T2)--V (T2)--V (T2)--V (A1)--V EIGENVALUES -- -0.16444 -0.12065 -0.12065 -0.12065 -0.02681 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.03549 2 2S 0.00000 0.00000 0.00000 0.00000 0.38856 3 3S 0.00000 0.00000 0.00000 0.00000 0.94156 4 4PX 0.00000 0.00000 0.00000 0.14067 0.00000 5 4PY 0.00000 0.14067 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.14067 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.13663 0.00000 8 5PY 0.00000 -0.13663 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 -0.13663 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.07096 0.00000 11 6PY 0.00000 0.07096 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.07096 0.00000 0.00000 13 7D 0 0.10544 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.90699 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.90699 0.00000 16 7D+2 0.91938 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.90699 0.00000 0.00000 18 8D 0 0.01410 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.20426 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.20426 0.00000 21 8D+2 0.12296 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.20426 0.00000 0.00000 23 2 F 1S 0.00000 0.01396 0.01396 0.01396 0.03808 24 2S 0.00000 -0.01574 -0.01574 -0.01574 -0.08437 25 3S 0.00000 -0.10849 -0.10849 -0.10849 -0.24803 26 4PX -0.12063 0.04306 0.04306 0.19278 0.03422 27 4PY 0.13774 0.19278 0.04306 0.04306 0.03422 28 4PZ -0.01711 0.04306 0.19278 0.04306 0.03422 29 5PX -0.06653 0.04827 0.04827 0.13721 0.03182 30 5PY 0.07596 0.13721 0.04827 0.04827 0.03182 31 5PZ -0.00943 0.04827 0.13721 0.04827 0.03182 32 3 F 1S 0.00000 -0.01396 0.01396 -0.01396 0.03808 33 2S 0.00000 0.01574 -0.01574 0.01574 -0.08437 34 3S 0.00000 0.10849 -0.10849 0.10849 -0.24803 35 4PX 0.12063 0.04306 -0.04306 0.19278 -0.03422 36 4PY -0.13774 0.19278 -0.04306 0.04306 -0.03422 37 4PZ -0.01711 -0.04306 0.19278 -0.04306 0.03422 38 5PX 0.06653 0.04827 -0.04827 0.13721 -0.03182 39 5PY -0.07596 0.13721 -0.04827 0.04827 -0.03182 40 5PZ -0.00943 -0.04827 0.13721 -0.04827 0.03182 41 4 F 1S 0.00000 0.01396 -0.01396 -0.01396 0.03808 42 2S 0.00000 -0.01574 0.01574 0.01574 -0.08437 43 3S 0.00000 -0.10849 0.10849 0.10849 -0.24803 44 4PX 0.12063 -0.04306 0.04306 0.19278 -0.03422 45 4PY 0.13774 0.19278 -0.04306 -0.04306 0.03422 46 4PZ 0.01711 -0.04306 0.19278 0.04306 -0.03422 47 5PX 0.06653 -0.04827 0.04827 0.13721 -0.03182 48 5PY 0.07596 0.13721 -0.04827 -0.04827 0.03182 49 5PZ 0.00943 -0.04827 0.13721 0.04827 -0.03182 50 5 F 1S 0.00000 -0.01396 -0.01396 0.01396 0.03808 51 2S 0.00000 0.01574 0.01574 -0.01574 -0.08437 52 3S 0.00000 0.10849 0.10849 -0.10849 -0.24803 53 4PX -0.12063 -0.04306 -0.04306 0.19278 0.03422 54 4PY -0.13774 0.19278 0.04306 -0.04306 -0.03422 55 4PZ 0.01711 0.04306 0.19278 -0.04306 -0.03422 56 5PX -0.06653 -0.04827 -0.04827 0.13721 0.03182 57 5PY -0.07596 0.13721 0.04827 -0.04827 -0.03182 58 5PZ 0.00943 0.04827 0.13721 -0.04827 -0.03182 31 32 33 34 35 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V EIGENVALUES -- 0.00870 0.00870 0.00870 0.10425 0.10425 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 -0.03941 0.00000 0.00000 -0.12642 5 4PY 0.00000 0.00000 -0.03941 -0.12642 0.00000 6 4PZ -0.03941 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.07844 0.00000 0.00000 1.54490 8 5PY 0.00000 0.00000 0.07844 1.54490 0.00000 9 5PZ 0.07844 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.97105 0.00000 0.00000 -0.95208 11 6PY 0.00000 0.00000 0.97105 -0.95208 0.00000 12 6PZ 0.97105 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.05945 0.23695 0.00000 15 7D-1 0.00000 0.05945 0.00000 0.00000 0.23695 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.05945 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 -0.04371 -0.10414 0.00000 20 8D-1 0.00000 -0.04371 0.00000 0.00000 -0.10414 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 -0.04371 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.01302 0.01302 0.01302 0.02613 0.02613 24 2S -0.03550 -0.03550 -0.03550 -0.05697 -0.05697 25 3S -0.05847 -0.05847 -0.05847 -0.18778 -0.18778 26 4PX 0.01648 -0.05322 0.01648 0.06742 -0.06025 27 4PY 0.01648 0.01648 -0.05322 -0.06025 0.06742 28 4PZ -0.05322 0.01648 0.01648 0.06742 0.06742 29 5PX 0.00445 -0.03258 0.00445 0.04584 -0.05705 30 5PY 0.00445 0.00445 -0.03258 -0.05705 0.04584 31 5PZ -0.03258 0.00445 0.00445 0.04584 0.04584 32 3 F 1S 0.01302 -0.01302 -0.01302 -0.02613 -0.02613 33 2S -0.03550 0.03550 0.03550 0.05697 0.05697 34 3S -0.05847 0.05847 0.05847 0.18778 0.18778 35 4PX -0.01648 -0.05322 0.01648 0.06742 -0.06025 36 4PY -0.01648 0.01648 -0.05322 -0.06025 0.06742 37 4PZ -0.05322 -0.01648 -0.01648 -0.06742 -0.06742 38 5PX -0.00445 -0.03258 0.00445 0.04584 -0.05705 39 5PY -0.00445 0.00445 -0.03258 -0.05705 0.04584 40 5PZ -0.03258 -0.00445 -0.00445 -0.04584 -0.04584 41 4 F 1S -0.01302 -0.01302 0.01302 0.02613 -0.02613 42 2S 0.03550 0.03550 -0.03550 -0.05697 0.05697 43 3S 0.05847 0.05847 -0.05847 -0.18778 0.18778 44 4PX 0.01648 -0.05322 -0.01648 -0.06742 -0.06025 45 4PY -0.01648 -0.01648 -0.05322 -0.06025 -0.06742 46 4PZ -0.05322 0.01648 -0.01648 -0.06742 0.06742 47 5PX 0.00445 -0.03258 -0.00445 -0.04584 -0.05705 48 5PY -0.00445 -0.00445 -0.03258 -0.05705 -0.04584 49 5PZ -0.03258 0.00445 -0.00445 -0.04584 0.04584 50 5 F 1S -0.01302 0.01302 -0.01302 -0.02613 0.02613 51 2S 0.03550 -0.03550 0.03550 0.05697 -0.05697 52 3S 0.05847 -0.05847 0.05847 0.18778 -0.18778 53 4PX -0.01648 -0.05322 -0.01648 -0.06742 -0.06025 54 4PY 0.01648 -0.01648 -0.05322 -0.06025 -0.06742 55 4PZ -0.05322 -0.01648 0.01648 0.06742 -0.06742 56 5PX -0.00445 -0.03258 -0.00445 -0.04584 -0.05705 57 5PY 0.00445 -0.00445 -0.03258 -0.05705 -0.04584 58 5PZ -0.03258 -0.00445 0.00445 0.04584 -0.04584 36 37 38 39 40 (T2)--V (T2)--V (T2)--V (T2)--V (E)--V EIGENVALUES -- 0.10425 0.28342 0.28342 0.28342 0.28758 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.02556 0.00000 5 4PY 0.00000 0.02556 0.00000 0.00000 0.00000 6 4PZ -0.12642 0.00000 0.02556 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.61950 0.00000 8 5PY 0.00000 0.61950 0.00000 0.00000 0.00000 9 5PZ 1.54490 0.00000 0.61950 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.23429 0.00000 11 6PY 0.00000 -0.23429 0.00000 0.00000 0.00000 12 6PZ -0.95208 0.00000 -0.23429 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 -0.37822 14 7D+1 0.00000 -0.34836 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 -0.34836 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.12627 17 7D-2 0.23695 0.00000 -0.34836 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 1.26649 19 8D+1 0.00000 1.47904 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 1.47904 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 -0.42281 22 8D-2 -0.10414 0.00000 1.47904 0.00000 0.00000 23 2 F 1S 0.02613 0.02748 0.02748 0.02748 0.00000 24 2S -0.05697 -0.01966 -0.01966 -0.01966 0.00000 25 3S -0.18778 -0.48232 -0.48232 -0.48232 0.00000 26 4PX 0.06742 -0.07367 -0.07367 0.00156 0.10516 27 4PY 0.06742 0.00156 -0.07367 -0.07367 0.02810 28 4PZ -0.06025 -0.07367 0.00156 -0.07367 -0.13326 29 5PX 0.04584 -0.01250 -0.01250 0.13306 0.12657 30 5PY 0.04584 0.13306 -0.01250 -0.01250 0.03383 31 5PZ -0.05705 -0.01250 0.13306 -0.01250 -0.16040 32 3 F 1S 0.02613 -0.02748 0.02748 -0.02748 0.00000 33 2S -0.05697 0.01966 -0.01966 0.01966 0.00000 34 3S -0.18778 0.48232 -0.48232 0.48232 0.00000 35 4PX -0.06742 -0.07367 0.07367 0.00156 -0.10516 36 4PY -0.06742 0.00156 0.07367 -0.07367 -0.02810 37 4PZ -0.06025 0.07367 0.00156 0.07367 -0.13326 38 5PX -0.04584 -0.01250 0.01250 0.13306 -0.12657 39 5PY -0.04584 0.13306 0.01250 -0.01250 -0.03383 40 5PZ -0.05705 0.01250 0.13306 0.01250 -0.16040 41 4 F 1S -0.02613 0.02748 -0.02748 -0.02748 0.00000 42 2S 0.05697 -0.01966 0.01966 0.01966 0.00000 43 3S 0.18778 -0.48232 0.48232 0.48232 0.00000 44 4PX 0.06742 0.07367 -0.07367 0.00156 -0.10516 45 4PY -0.06742 0.00156 0.07367 0.07367 0.02810 46 4PZ -0.06025 0.07367 0.00156 -0.07367 0.13326 47 5PX 0.04584 0.01250 -0.01250 0.13306 -0.12657 48 5PY -0.04584 0.13306 0.01250 0.01250 0.03383 49 5PZ -0.05705 0.01250 0.13306 -0.01250 0.16040 50 5 F 1S -0.02613 -0.02748 -0.02748 0.02748 0.00000 51 2S 0.05697 0.01966 0.01966 -0.01966 0.00000 52 3S 0.18778 0.48232 0.48232 -0.48232 0.00000 53 4PX -0.06742 0.07367 0.07367 0.00156 0.10516 54 4PY 0.06742 0.00156 -0.07367 0.07367 -0.02810 55 4PZ -0.06025 -0.07367 0.00156 0.07367 0.13326 56 5PX -0.04584 0.01250 0.01250 0.13306 0.12657 57 5PY 0.04584 0.13306 -0.01250 0.01250 -0.03383 58 5PZ -0.05705 -0.01250 0.13306 0.01250 0.16040 41 42 43 44 45 (E)--V (A1)--V (T1)--V (T1)--V (T1)--V EIGENVALUES -- 0.28758 0.44052 0.84033 0.84033 0.84033 1 1 Ti 1S 0.00000 0.46610 0.00000 0.00000 0.00000 2 2S 0.00000 1.11502 0.00000 0.00000 0.00000 3 3S 0.00000 -1.02673 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 -0.12627 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 -0.37822 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.42281 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 1.26649 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.00000 0.01568 0.00000 0.00000 0.00000 24 2S 0.00000 -0.10812 0.00000 0.00000 0.00000 25 3S 0.00000 0.03190 0.00000 0.00000 0.00000 26 4PX -0.09317 0.21180 -0.30962 -0.30962 0.00000 27 4PY 0.13765 0.21180 0.00000 0.30962 -0.30962 28 4PZ -0.04449 0.21180 0.30962 0.00000 0.30962 29 5PX -0.11214 -0.16575 0.41003 0.41003 0.00000 30 5PY 0.16568 -0.16575 0.00000 -0.41003 0.41003 31 5PZ -0.05355 -0.16575 -0.41003 0.00000 -0.41003 32 3 F 1S 0.00000 0.01568 0.00000 0.00000 0.00000 33 2S 0.00000 -0.10812 0.00000 0.00000 0.00000 34 3S 0.00000 0.03190 0.00000 0.00000 0.00000 35 4PX 0.09317 -0.21180 -0.30962 0.30962 0.00000 36 4PY -0.13765 -0.21180 0.00000 -0.30962 -0.30962 37 4PZ -0.04449 0.21180 -0.30962 0.00000 -0.30962 38 5PX 0.11214 0.16575 0.41003 -0.41003 0.00000 39 5PY -0.16568 0.16575 0.00000 0.41003 0.41003 40 5PZ -0.05355 -0.16575 0.41003 0.00000 0.41003 41 4 F 1S 0.00000 0.01568 0.00000 0.00000 0.00000 42 2S 0.00000 -0.10812 0.00000 0.00000 0.00000 43 3S 0.00000 0.03190 0.00000 0.00000 0.00000 44 4PX 0.09317 -0.21180 0.30962 -0.30962 0.00000 45 4PY 0.13765 0.21180 0.00000 -0.30962 0.30962 46 4PZ 0.04449 -0.21180 -0.30962 0.00000 0.30962 47 5PX 0.11214 0.16575 -0.41003 0.41003 0.00000 48 5PY 0.16568 -0.16575 0.00000 0.41003 -0.41003 49 5PZ 0.05355 0.16575 0.41003 0.00000 -0.41003 50 5 F 1S 0.00000 0.01568 0.00000 0.00000 0.00000 51 2S 0.00000 -0.10812 0.00000 0.00000 0.00000 52 3S 0.00000 0.03190 0.00000 0.00000 0.00000 53 4PX -0.09317 0.21180 0.30962 0.30962 0.00000 54 4PY -0.13765 -0.21180 0.00000 0.30962 0.30962 55 4PZ 0.04449 -0.21180 0.30962 0.00000 -0.30962 56 5PX -0.11214 -0.16575 -0.41003 -0.41003 0.00000 57 5PY -0.16568 0.16575 0.00000 -0.41003 -0.41003 58 5PZ 0.05355 0.16575 -0.41003 0.00000 0.41003 46 47 48 49 50 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V EIGENVALUES -- 0.85044 0.85044 0.85044 1.00450 1.00450 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 -0.28364 0.15113 0.00000 5 4PY 0.00000 -0.28364 0.00000 0.00000 0.00000 6 4PZ -0.28364 0.00000 0.00000 0.00000 0.15113 7 5PX 0.00000 0.00000 -0.31524 -0.55118 0.00000 8 5PY 0.00000 -0.31524 0.00000 0.00000 0.00000 9 5PZ -0.31524 0.00000 0.00000 0.00000 -0.55118 10 6PX 0.00000 0.00000 0.17767 0.08962 0.00000 11 6PY 0.00000 0.17767 0.00000 0.00000 0.00000 12 6PZ 0.17767 0.00000 0.00000 0.00000 0.08962 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 -0.12707 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 -0.12707 0.14137 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 -0.12707 0.00000 0.00000 0.00000 0.14137 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.61066 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.61066 0.28815 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.61066 0.00000 0.00000 0.00000 0.28815 23 2 F 1S 0.00424 0.00424 0.00424 -0.00416 -0.00416 24 2S -0.03085 -0.03085 -0.03085 0.04519 0.04519 25 3S -0.06452 -0.06452 -0.06452 -0.05069 -0.05069 26 4PX 0.30297 0.30297 0.01631 -0.43974 0.00662 27 4PY 0.30297 0.01631 0.30297 0.00662 0.00662 28 4PZ 0.01631 0.30297 0.30297 0.00662 -0.43974 29 5PX -0.46147 -0.46147 0.04929 0.72713 -0.02150 30 5PY -0.46147 0.04929 -0.46147 -0.02150 -0.02150 31 5PZ 0.04929 -0.46147 -0.46147 -0.02150 0.72713 32 3 F 1S 0.00424 -0.00424 -0.00424 0.00416 -0.00416 33 2S -0.03085 0.03085 0.03085 -0.04519 0.04519 34 3S -0.06452 0.06452 0.06452 0.05069 -0.05069 35 4PX -0.30297 0.30297 0.01631 -0.43974 -0.00662 36 4PY -0.30297 0.01631 0.30297 0.00662 -0.00662 37 4PZ 0.01631 -0.30297 -0.30297 -0.00662 -0.43974 38 5PX 0.46147 -0.46147 0.04929 0.72713 0.02150 39 5PY 0.46147 0.04929 -0.46147 -0.02150 0.02150 40 5PZ 0.04929 0.46147 0.46147 0.02150 0.72713 41 4 F 1S -0.00424 0.00424 -0.00424 0.00416 0.00416 42 2S 0.03085 -0.03085 0.03085 -0.04519 -0.04519 43 3S 0.06452 -0.06452 0.06452 0.05069 0.05069 44 4PX 0.30297 -0.30297 0.01631 -0.43974 0.00662 45 4PY -0.30297 0.01631 -0.30297 -0.00662 -0.00662 46 4PZ 0.01631 -0.30297 0.30297 0.00662 -0.43974 47 5PX -0.46147 0.46147 0.04929 0.72713 -0.02150 48 5PY 0.46147 0.04929 0.46147 0.02150 0.02150 49 5PZ 0.04929 0.46147 -0.46147 -0.02150 0.72713 50 5 F 1S -0.00424 -0.00424 0.00424 -0.00416 0.00416 51 2S 0.03085 0.03085 -0.03085 0.04519 -0.04519 52 3S 0.06452 0.06452 -0.06452 -0.05069 0.05069 53 4PX -0.30297 -0.30297 0.01631 -0.43974 -0.00662 54 4PY 0.30297 0.01631 -0.30297 -0.00662 0.00662 55 4PZ 0.01631 0.30297 -0.30297 -0.00662 -0.43974 56 5PX 0.46147 0.46147 0.04929 0.72713 0.02150 57 5PY -0.46147 0.04929 0.46147 0.02150 -0.02150 58 5PZ 0.04929 -0.46147 0.46147 0.02150 0.72713 51 52 53 54 55 (T2)--V (E)--V (E)--V (A1)--V (T2)--V EIGENVALUES -- 1.00450 1.13223 1.13223 1.39539 1.65470 1 1 Ti 1S 0.00000 0.00000 0.00000 -0.61413 0.00000 2 2S 0.00000 0.00000 0.00000 -0.66100 0.00000 3 3S 0.00000 0.00000 0.00000 0.93031 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.13711 5 4PY 0.15113 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.85432 8 5PY -0.55118 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.25883 11 6PY 0.08962 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.01395 0.00477 0.00000 0.00000 14 7D+1 0.14137 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 -0.08824 16 7D+2 0.00000 -0.00477 0.01395 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 1.25053 0.42761 0.00000 0.00000 19 8D+1 0.28815 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 -0.58243 21 8D+2 0.00000 -0.42761 1.25053 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S -0.00416 0.00000 0.00000 -0.06548 0.06766 24 2S 0.04519 0.00000 0.00000 0.69689 -0.89261 25 3S -0.05069 0.00000 0.00000 -0.71764 1.21387 26 4PX 0.00662 -0.26575 0.23201 0.09569 -0.01610 27 4PY -0.43974 -0.06805 -0.34615 0.09569 -0.00924 28 4PZ 0.00662 0.33380 0.11414 0.09569 -0.00924 29 5PX -0.02150 0.59393 -0.51853 -0.16911 -0.01353 30 5PY 0.72713 0.15209 0.77362 -0.16911 -0.00836 31 5PZ -0.02150 -0.74602 -0.25510 -0.16911 -0.00836 32 3 F 1S 0.00416 0.00000 0.00000 -0.06548 -0.06766 33 2S -0.04519 0.00000 0.00000 0.69689 0.89261 34 3S 0.05069 0.00000 0.00000 -0.71764 -1.21387 35 4PX 0.00662 0.26575 -0.23201 -0.09569 -0.01610 36 4PY -0.43974 0.06805 0.34615 -0.09569 -0.00924 37 4PZ -0.00662 0.33380 0.11414 0.09569 0.00924 38 5PX -0.02150 -0.59393 0.51853 0.16911 -0.01353 39 5PY 0.72713 -0.15209 -0.77362 0.16911 -0.00836 40 5PZ 0.02150 -0.74602 -0.25510 -0.16911 0.00836 41 4 F 1S -0.00416 0.00000 0.00000 -0.06548 -0.06766 42 2S 0.04519 0.00000 0.00000 0.69689 0.89261 43 3S -0.05069 0.00000 0.00000 -0.71764 -1.21387 44 4PX -0.00662 0.26575 -0.23201 -0.09569 -0.01610 45 4PY -0.43974 -0.06805 -0.34615 0.09569 0.00924 46 4PZ -0.00662 -0.33380 -0.11414 -0.09569 -0.00924 47 5PX 0.02150 -0.59393 0.51853 0.16911 -0.01353 48 5PY 0.72713 0.15209 0.77362 -0.16911 0.00836 49 5PZ 0.02150 0.74602 0.25510 0.16911 -0.00836 50 5 F 1S 0.00416 0.00000 0.00000 -0.06548 0.06766 51 2S -0.04519 0.00000 0.00000 0.69689 -0.89261 52 3S 0.05069 0.00000 0.00000 -0.71764 1.21387 53 4PX -0.00662 -0.26575 0.23201 0.09569 -0.01610 54 4PY -0.43974 0.06805 0.34615 -0.09569 0.00924 55 4PZ 0.00662 -0.33380 -0.11414 -0.09569 0.00924 56 5PX 0.02150 0.59393 -0.51853 -0.16911 -0.01353 57 5PY 0.72713 -0.15209 -0.77362 0.16911 0.00836 58 5PZ -0.02150 0.74602 0.25510 0.16911 0.00836 56 57 58 (T2)--V (T2)--V (A1)--V EIGENVALUES -- 1.65470 1.65470 3.56788 1 1 Ti 1S 0.00000 0.00000 2.83414 2 2S 0.00000 0.00000 3.37857 3 3S 0.00000 0.00000 -1.71812 4 4PX 0.00000 0.00000 0.00000 5 4PY -0.13711 0.00000 0.00000 6 4PZ 0.00000 -0.13711 0.00000 7 5PX 0.00000 0.00000 0.00000 8 5PY -0.85432 0.00000 0.00000 9 5PZ 0.00000 -0.85432 0.00000 10 6PX 0.00000 0.00000 0.00000 11 6PY 0.25883 0.00000 0.00000 12 6PZ 0.00000 0.25883 0.00000 13 7D 0 0.00000 0.00000 0.00000 14 7D+1 -0.08824 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 17 7D-2 0.00000 -0.08824 0.00000 18 8D 0 0.00000 0.00000 0.00000 19 8D+1 -0.58243 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 22 8D-2 0.00000 -0.58243 0.00000 23 2 F 1S 0.06766 0.06766 -0.02317 24 2S -0.89261 -0.89261 0.61120 25 3S 1.21387 1.21387 -1.12284 26 4PX -0.00924 -0.00924 -0.12562 27 4PY -0.01610 -0.00924 -0.12562 28 4PZ -0.00924 -0.01610 -0.12562 29 5PX -0.00836 -0.00836 0.43092 30 5PY -0.01353 -0.00836 0.43092 31 5PZ -0.00836 -0.01353 0.43092 32 3 F 1S -0.06766 0.06766 -0.02317 33 2S 0.89261 -0.89261 0.61120 34 3S -1.21387 1.21387 -1.12284 35 4PX -0.00924 0.00924 0.12562 36 4PY -0.01610 0.00924 0.12562 37 4PZ 0.00924 -0.01610 -0.12562 38 5PX -0.00836 0.00836 -0.43092 39 5PY -0.01353 0.00836 -0.43092 40 5PZ 0.00836 -0.01353 0.43092 41 4 F 1S 0.06766 -0.06766 -0.02317 42 2S -0.89261 0.89261 0.61120 43 3S 1.21387 -1.21387 -1.12284 44 4PX 0.00924 -0.00924 0.12562 45 4PY -0.01610 0.00924 -0.12562 46 4PZ 0.00924 -0.01610 0.12562 47 5PX 0.00836 -0.00836 -0.43092 48 5PY -0.01353 0.00836 0.43092 49 5PZ 0.00836 -0.01353 -0.43092 50 5 F 1S -0.06766 -0.06766 -0.02317 51 2S 0.89261 0.89261 0.61120 52 3S -1.21387 -1.21387 -1.12284 53 4PX 0.00924 0.00924 -0.12562 54 4PY -0.01610 -0.00924 0.12562 55 4PZ -0.00924 -0.01610 0.12562 56 5PX 0.00836 0.00836 0.43092 57 5PY -0.01353 -0.00836 -0.43092 58 5PZ -0.00836 -0.01353 -0.43092 DENSITY MATRIX. 1 2 3 4 5 1 1 Ti 1S 2.01033 2 2S -0.07131 0.13052 3 3S 0.02718 -0.06728 0.03596 4 4PX 0.00000 0.00000 0.00000 2.10508 5 4PY 0.00000 0.00000 0.00000 0.00000 2.10508 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.02210 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.02210 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00662 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00662 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 -0.08370 15 7D-1 0.00000 0.00000 0.00000 -0.08370 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.01173 20 8D-1 0.00000 0.00000 0.00000 0.01173 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.01716 -0.00639 -0.00257 0.01950 0.01950 24 2S -0.03396 0.01429 0.00646 -0.03613 -0.03613 25 3S -0.03665 0.00960 0.00794 -0.06591 -0.06591 26 4PX 0.02483 -0.10669 0.05685 -0.00775 0.07834 27 4PY 0.02483 -0.10669 0.05685 0.07834 -0.00775 28 4PZ 0.02483 -0.10669 0.05685 0.07834 0.07834 29 5PX 0.01895 -0.04917 0.02618 0.01151 0.05652 30 5PY 0.01895 -0.04917 0.02618 0.05652 0.01151 31 5PZ 0.01895 -0.04917 0.02618 0.05652 0.05652 32 3 F 1S 0.01716 -0.00639 -0.00257 -0.01950 -0.01950 33 2S -0.03396 0.01429 0.00646 0.03613 0.03613 34 3S -0.03665 0.00960 0.00794 0.06591 0.06591 35 4PX -0.02483 0.10669 -0.05685 -0.00775 0.07834 36 4PY -0.02483 0.10669 -0.05685 0.07834 -0.00775 37 4PZ 0.02483 -0.10669 0.05685 -0.07834 -0.07834 38 5PX -0.01895 0.04917 -0.02618 0.01151 0.05652 39 5PY -0.01895 0.04917 -0.02618 0.05652 0.01151 40 5PZ 0.01895 -0.04917 0.02618 -0.05652 -0.05652 41 4 F 1S 0.01716 -0.00639 -0.00257 -0.01950 0.01950 42 2S -0.03396 0.01429 0.00646 0.03613 -0.03613 43 3S -0.03665 0.00960 0.00794 0.06591 -0.06591 44 4PX -0.02483 0.10669 -0.05685 -0.00775 -0.07834 45 4PY 0.02483 -0.10669 0.05685 -0.07834 -0.00775 46 4PZ -0.02483 0.10669 -0.05685 0.07834 -0.07834 47 5PX -0.01895 0.04917 -0.02618 0.01151 -0.05652 48 5PY 0.01895 -0.04917 0.02618 -0.05652 0.01151 49 5PZ -0.01895 0.04917 -0.02618 0.05652 -0.05652 50 5 F 1S 0.01716 -0.00639 -0.00257 0.01950 -0.01950 51 2S -0.03396 0.01429 0.00646 -0.03613 0.03613 52 3S -0.03665 0.00960 0.00794 -0.06591 0.06591 53 4PX 0.02483 -0.10669 0.05685 -0.00775 -0.07834 54 4PY -0.02483 0.10669 -0.05685 -0.07834 -0.00775 55 4PZ -0.02483 0.10669 -0.05685 -0.07834 0.07834 56 5PX 0.01895 -0.04917 0.02618 0.01151 -0.05652 57 5PY -0.01895 0.04917 -0.02618 -0.05652 0.01151 58 5PZ -0.01895 0.04917 -0.02618 -0.05652 0.05652 6 7 8 9 10 6 4PZ 2.10508 7 5PX 0.00000 0.02015 8 5PY 0.00000 0.00000 0.02015 9 5PZ -0.02210 0.00000 0.00000 0.02015 10 6PX 0.00000 -0.00375 0.00000 0.00000 0.00086 11 6PY 0.00000 0.00000 -0.00375 0.00000 0.00000 12 6PZ 0.00662 0.00000 0.00000 -0.00375 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 -0.04135 0.00000 0.00000 15 7D-1 0.00000 -0.04135 0.00000 0.00000 0.00287 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 -0.08370 0.00000 0.00000 -0.04135 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 -0.01162 0.00000 0.00000 20 8D-1 0.00000 -0.01162 0.00000 0.00000 0.00263 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.01173 0.00000 0.00000 -0.01162 0.00000 23 2 F 1S 0.01950 -0.00607 -0.00607 -0.00607 0.00039 24 2S -0.03613 0.01393 0.01393 0.01393 -0.00106 25 3S -0.06591 0.01668 0.01668 0.01668 -0.00195 26 4PX 0.07834 0.06116 -0.02185 -0.02185 -0.00951 27 4PY 0.07834 -0.02185 0.06116 -0.02185 0.00820 28 4PZ -0.00775 -0.02185 -0.02185 0.06116 0.00820 29 5PX 0.05652 0.02581 -0.01233 -0.01233 -0.00395 30 5PY 0.05652 -0.01233 0.02581 -0.01233 0.00426 31 5PZ 0.01151 -0.01233 -0.01233 0.02581 0.00426 32 3 F 1S 0.01950 0.00607 0.00607 -0.00607 -0.00039 33 2S -0.03613 -0.01393 -0.01393 0.01393 0.00106 34 3S -0.06591 -0.01668 -0.01668 0.01668 0.00195 35 4PX -0.07834 0.06116 -0.02185 0.02185 -0.00951 36 4PY -0.07834 -0.02185 0.06116 0.02185 0.00820 37 4PZ -0.00775 0.02185 0.02185 0.06116 -0.00820 38 5PX -0.05652 0.02581 -0.01233 0.01233 -0.00395 39 5PY -0.05652 -0.01233 0.02581 0.01233 0.00426 40 5PZ 0.01151 0.01233 0.01233 0.02581 -0.00426 41 4 F 1S -0.01950 0.00607 -0.00607 0.00607 -0.00039 42 2S 0.03613 -0.01393 0.01393 -0.01393 0.00106 43 3S 0.06591 -0.01668 0.01668 -0.01668 0.00195 44 4PX 0.07834 0.06116 0.02185 -0.02185 -0.00951 45 4PY -0.07834 0.02185 0.06116 0.02185 -0.00820 46 4PZ -0.00775 -0.02185 0.02185 0.06116 0.00820 47 5PX 0.05652 0.02581 0.01233 -0.01233 -0.00395 48 5PY -0.05652 0.01233 0.02581 0.01233 -0.00426 49 5PZ 0.01151 -0.01233 0.01233 0.02581 0.00426 50 5 F 1S -0.01950 -0.00607 0.00607 0.00607 0.00039 51 2S 0.03613 0.01393 -0.01393 -0.01393 -0.00106 52 3S 0.06591 0.01668 -0.01668 -0.01668 -0.00195 53 4PX -0.07834 0.06116 0.02185 0.02185 -0.00951 54 4PY 0.07834 0.02185 0.06116 -0.02185 -0.00820 55 4PZ -0.00775 0.02185 -0.02185 0.06116 -0.00820 56 5PX -0.05652 0.02581 0.01233 0.01233 -0.00395 57 5PY 0.05652 0.01233 0.02581 -0.01233 -0.00426 58 5PZ 0.01151 0.01233 -0.01233 0.02581 -0.00426 11 12 13 14 15 11 6PY 0.00086 12 6PZ 0.00000 0.00086 13 7D 0 0.00000 0.00000 0.17531 14 7D+1 0.00287 0.00000 0.00000 0.28458 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.28458 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00287 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.06453 0.00000 0.00000 19 8D+1 0.00263 0.00000 0.00000 0.01483 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.01483 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00263 0.00000 0.00000 0.00000 23 2 F 1S 0.00039 0.00039 0.00000 -0.00412 -0.00412 24 2S -0.00106 -0.00106 0.00000 0.00609 0.00609 25 3S -0.00195 -0.00195 0.00000 0.00703 0.00703 26 4PX 0.00820 0.00820 -0.08173 -0.09255 -0.21896 27 4PY -0.00951 0.00820 -0.08173 -0.21896 -0.09255 28 4PZ 0.00820 -0.00951 0.16347 -0.09255 -0.09255 29 5PX 0.00426 0.00426 -0.03398 -0.04018 -0.09562 30 5PY -0.00395 0.00426 -0.03398 -0.09562 -0.04018 31 5PZ 0.00426 -0.00395 0.06797 -0.04018 -0.04018 32 3 F 1S -0.00039 0.00039 0.00000 0.00412 0.00412 33 2S 0.00106 -0.00106 0.00000 -0.00609 -0.00609 34 3S 0.00195 -0.00195 0.00000 -0.00703 -0.00703 35 4PX 0.00820 -0.00820 0.08173 -0.09255 -0.21896 36 4PY -0.00951 -0.00820 0.08173 -0.21896 -0.09255 37 4PZ -0.00820 -0.00951 0.16347 0.09255 0.09255 38 5PX 0.00426 -0.00426 0.03398 -0.04018 -0.09562 39 5PY -0.00395 -0.00426 0.03398 -0.09562 -0.04018 40 5PZ -0.00426 -0.00395 0.06797 0.04018 0.04018 41 4 F 1S 0.00039 -0.00039 0.00000 -0.00412 0.00412 42 2S -0.00106 0.00106 0.00000 0.00609 -0.00609 43 3S -0.00195 0.00195 0.00000 0.00703 -0.00703 44 4PX -0.00820 0.00820 0.08173 0.09255 -0.21896 45 4PY -0.00951 -0.00820 -0.08173 -0.21896 0.09255 46 4PZ -0.00820 -0.00951 -0.16347 0.09255 -0.09255 47 5PX -0.00426 0.00426 0.03398 0.04018 -0.09562 48 5PY -0.00395 -0.00426 -0.03398 -0.09562 0.04018 49 5PZ -0.00426 -0.00395 -0.06797 0.04018 -0.04018 50 5 F 1S -0.00039 -0.00039 0.00000 0.00412 -0.00412 51 2S 0.00106 0.00106 0.00000 -0.00609 0.00609 52 3S 0.00195 0.00195 0.00000 -0.00703 0.00703 53 4PX -0.00820 -0.00820 -0.08173 0.09255 -0.21896 54 4PY -0.00951 0.00820 0.08173 -0.21896 0.09255 55 4PZ 0.00820 -0.00951 -0.16347 -0.09255 0.09255 56 5PX -0.00426 -0.00426 -0.03398 0.04018 -0.09562 57 5PY -0.00395 0.00426 0.03398 -0.09562 0.04018 58 5PZ 0.00426 -0.00395 -0.06797 -0.04018 0.04018 16 17 18 19 20 16 7D+2 0.17531 17 7D-2 0.00000 0.28458 18 8D 0 0.00000 0.00000 0.02375 19 8D+1 0.00000 0.00000 0.00000 0.00868 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00868 21 8D+2 0.06453 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.01483 0.00000 0.00000 0.00000 23 2 F 1S 0.00000 -0.00412 0.00000 -0.00154 -0.00154 24 2S 0.00000 0.00609 0.00000 0.00512 0.00512 25 3S 0.00000 0.00703 0.00000 0.00189 0.00189 26 4PX 0.14157 -0.09255 -0.03008 0.02386 -0.03341 27 4PY -0.14157 -0.09255 -0.03008 -0.03341 0.02386 28 4PZ 0.00000 -0.21896 0.06017 0.02386 0.02386 29 5PX 0.05886 -0.04018 -0.01251 0.01243 -0.01406 30 5PY -0.05886 -0.04018 -0.01251 -0.01406 0.01243 31 5PZ 0.00000 -0.09562 0.02502 0.01243 0.01243 32 3 F 1S 0.00000 -0.00412 0.00000 0.00154 0.00154 33 2S 0.00000 0.00609 0.00000 -0.00512 -0.00512 34 3S 0.00000 0.00703 0.00000 -0.00189 -0.00189 35 4PX -0.14157 0.09255 0.03008 0.02386 -0.03341 36 4PY 0.14157 0.09255 0.03008 -0.03341 0.02386 37 4PZ 0.00000 -0.21896 0.06017 -0.02386 -0.02386 38 5PX -0.05886 0.04018 0.01251 0.01243 -0.01406 39 5PY 0.05886 0.04018 0.01251 -0.01406 0.01243 40 5PZ 0.00000 -0.09562 0.02502 -0.01243 -0.01243 41 4 F 1S 0.00000 0.00412 0.00000 -0.00154 0.00154 42 2S 0.00000 -0.00609 0.00000 0.00512 -0.00512 43 3S 0.00000 -0.00703 0.00000 0.00189 -0.00189 44 4PX -0.14157 -0.09255 0.03008 -0.02386 -0.03341 45 4PY -0.14157 0.09255 -0.03008 -0.03341 -0.02386 46 4PZ 0.00000 -0.21896 -0.06017 -0.02386 0.02386 47 5PX -0.05886 -0.04018 0.01251 -0.01243 -0.01406 48 5PY -0.05886 0.04018 -0.01251 -0.01406 -0.01243 49 5PZ 0.00000 -0.09562 -0.02502 -0.01243 0.01243 50 5 F 1S 0.00000 0.00412 0.00000 0.00154 -0.00154 51 2S 0.00000 -0.00609 0.00000 -0.00512 0.00512 52 3S 0.00000 -0.00703 0.00000 -0.00189 0.00189 53 4PX 0.14157 0.09255 -0.03008 -0.02386 -0.03341 54 4PY 0.14157 -0.09255 0.03008 -0.03341 -0.02386 55 4PZ 0.00000 -0.21896 -0.06017 0.02386 -0.02386 56 5PX 0.05886 0.04018 -0.01251 -0.01243 -0.01406 57 5PY 0.05886 -0.04018 0.01251 -0.01406 -0.01243 58 5PZ 0.00000 -0.09562 -0.02502 0.01243 -0.01243 21 22 23 24 25 21 8D+2 0.02375 22 8D-2 0.00000 0.00868 23 2 F 1S 0.00000 -0.00154 2.12611 24 2S 0.00000 0.00512 -0.27437 0.62014 25 3S 0.00000 0.00189 -0.26952 0.57788 0.54305 26 4PX 0.05211 0.02386 -0.00803 0.02716 0.01391 27 4PY -0.05211 0.02386 -0.00803 0.02716 0.01391 28 4PZ 0.00000 -0.03341 -0.00803 0.02716 0.01391 29 5PX 0.02167 0.01243 -0.00091 0.00899 0.00107 30 5PY -0.02167 0.01243 -0.00091 0.00899 0.00107 31 5PZ 0.00000 -0.01406 -0.00091 0.00899 0.00107 32 3 F 1S 0.00000 -0.00154 -0.00024 0.00046 0.00076 33 2S 0.00000 0.00512 0.00046 -0.00056 -0.00130 34 3S 0.00000 0.00189 0.00076 -0.00130 -0.00325 35 4PX -0.05211 -0.02386 0.00031 -0.00386 0.00099 36 4PY 0.05211 -0.02386 0.00031 -0.00386 0.00099 37 4PZ 0.00000 -0.03341 -0.00093 -0.00465 0.02869 38 5PX -0.02167 -0.01243 0.00073 -0.00321 -0.00142 39 5PY 0.02167 -0.01243 0.00073 -0.00321 -0.00142 40 5PZ 0.00000 -0.01406 -0.00084 -0.00107 0.01507 41 4 F 1S 0.00000 0.00154 -0.00024 0.00046 0.00076 42 2S 0.00000 -0.00512 0.00046 -0.00056 -0.00130 43 3S 0.00000 -0.00189 0.00076 -0.00130 -0.00325 44 4PX -0.05211 0.02386 0.00031 -0.00386 0.00099 45 4PY -0.05211 -0.02386 -0.00093 -0.00465 0.02869 46 4PZ 0.00000 -0.03341 0.00031 -0.00386 0.00099 47 5PX -0.02167 0.01243 0.00073 -0.00321 -0.00142 48 5PY -0.02167 -0.01243 -0.00084 -0.00107 0.01507 49 5PZ 0.00000 -0.01406 0.00073 -0.00321 -0.00142 50 5 F 1S 0.00000 0.00154 -0.00024 0.00046 0.00076 51 2S 0.00000 -0.00512 0.00046 -0.00056 -0.00130 52 3S 0.00000 -0.00189 0.00076 -0.00130 -0.00325 53 4PX 0.05211 -0.02386 -0.00093 -0.00465 0.02869 54 4PY 0.05211 0.02386 0.00031 -0.00386 0.00099 55 4PZ 0.00000 -0.03341 0.00031 -0.00386 0.00099 56 5PX 0.02167 -0.01243 -0.00084 -0.00107 0.01507 57 5PY 0.02167 0.01243 0.00073 -0.00321 -0.00142 58 5PZ 0.00000 -0.01406 0.00073 -0.00321 -0.00142 26 27 28 29 30 26 4PX 1.03856 27 4PY -0.01763 1.03856 28 4PZ -0.01763 -0.01763 1.03856 29 5PX 0.48121 -0.00927 -0.00927 0.22479 30 5PY -0.00927 0.48121 -0.00927 -0.00391 0.22479 31 5PZ -0.00927 -0.00927 0.48121 -0.00391 -0.00391 32 3 F 1S -0.00031 -0.00031 -0.00093 -0.00073 -0.00073 33 2S 0.00386 0.00386 -0.00465 0.00321 0.00321 34 3S -0.00099 -0.00099 0.02869 0.00142 0.00142 35 4PX -0.00953 -0.02061 -0.02627 -0.00488 -0.01602 36 4PY -0.02061 -0.00953 -0.02627 -0.01602 -0.00488 37 4PZ 0.02627 0.02627 -0.08762 0.00796 0.00796 38 5PX -0.00488 -0.01602 -0.00796 -0.00245 -0.00980 39 5PY -0.01602 -0.00488 -0.00796 -0.00980 -0.00245 40 5PZ 0.02423 0.02423 -0.07180 0.00885 0.00885 41 4 F 1S -0.00031 -0.00093 -0.00031 -0.00073 -0.00084 42 2S 0.00386 -0.00465 0.00386 0.00321 -0.00107 43 3S -0.00099 0.02869 -0.00099 0.00142 0.01507 44 4PX -0.00953 -0.02627 -0.02061 -0.00488 -0.02423 45 4PY 0.02627 -0.08762 0.02627 0.00796 -0.07180 46 4PZ -0.02061 -0.02627 -0.00953 -0.01602 -0.02423 47 5PX -0.00488 -0.00796 -0.01602 -0.00245 -0.00885 48 5PY 0.02423 -0.07180 0.02423 0.00885 -0.04799 49 5PZ -0.01602 -0.00796 -0.00488 -0.00980 -0.00885 50 5 F 1S -0.00093 -0.00031 -0.00031 -0.00084 -0.00073 51 2S -0.00465 0.00386 0.00386 -0.00107 0.00321 52 3S 0.02869 -0.00099 -0.00099 0.01507 0.00142 53 4PX -0.08762 0.02627 0.02627 -0.07180 0.00796 54 4PY -0.02627 -0.00953 -0.02061 -0.02423 -0.00488 55 4PZ -0.02627 -0.02061 -0.00953 -0.02423 -0.01602 56 5PX -0.07180 0.02423 0.02423 -0.04799 0.00885 57 5PY -0.00796 -0.00488 -0.01602 -0.00885 -0.00245 58 5PZ -0.00796 -0.01602 -0.00488 -0.00885 -0.00980 31 32 33 34 35 31 5PZ 0.22479 32 3 F 1S -0.00084 2.12611 33 2S -0.00107 -0.27437 0.62014 34 3S 0.01507 -0.26952 0.57788 0.54305 35 4PX -0.02423 0.00803 -0.02716 -0.01391 1.03856 36 4PY -0.02423 0.00803 -0.02716 -0.01391 -0.01763 37 4PZ -0.07180 -0.00803 0.02716 0.01391 0.01763 38 5PX -0.00885 0.00091 -0.00899 -0.00107 0.48121 39 5PY -0.00885 0.00091 -0.00899 -0.00107 -0.00927 40 5PZ -0.04799 -0.00091 0.00899 0.00107 0.00927 41 4 F 1S -0.00073 -0.00024 0.00046 0.00076 0.00093 42 2S 0.00321 0.00046 -0.00056 -0.00130 0.00465 43 3S 0.00142 0.00076 -0.00130 -0.00325 -0.02869 44 4PX -0.01602 0.00093 0.00465 -0.02869 -0.08762 45 4PY 0.00796 -0.00031 0.00386 -0.00099 -0.02627 46 4PZ -0.00488 0.00031 -0.00386 0.00099 0.02627 47 5PX -0.00980 0.00084 0.00107 -0.01507 -0.07180 48 5PY 0.00885 -0.00073 0.00321 0.00142 -0.00796 49 5PZ -0.00245 0.00073 -0.00321 -0.00142 0.00796 50 5 F 1S -0.00073 -0.00024 0.00046 0.00076 0.00031 51 2S 0.00321 0.00046 -0.00056 -0.00130 -0.00386 52 3S 0.00142 0.00076 -0.00130 -0.00325 0.00099 53 4PX 0.00796 -0.00031 0.00386 -0.00099 -0.00953 54 4PY -0.01602 0.00093 0.00465 -0.02869 0.02627 55 4PZ -0.00488 0.00031 -0.00386 0.00099 0.02061 56 5PX 0.00885 -0.00073 0.00321 0.00142 -0.00488 57 5PY -0.00980 0.00084 0.00107 -0.01507 0.02423 58 5PZ -0.00245 0.00073 -0.00321 -0.00142 0.01602 36 37 38 39 40 36 4PY 1.03856 37 4PZ 0.01763 1.03856 38 5PX -0.00927 0.00927 0.22479 39 5PY 0.48121 0.00927 -0.00391 0.22479 40 5PZ 0.00927 0.48121 0.00391 0.00391 0.22479 41 4 F 1S 0.00031 -0.00031 0.00084 0.00073 -0.00073 42 2S -0.00386 0.00386 0.00107 -0.00321 0.00321 43 3S 0.00099 -0.00099 -0.01507 -0.00142 0.00142 44 4PX 0.02627 -0.02627 -0.07180 0.00796 -0.00796 45 4PY -0.00953 0.02061 -0.02423 -0.00488 0.01602 46 4PZ 0.02061 -0.00953 0.02423 0.01602 -0.00488 47 5PX 0.02423 -0.02423 -0.04799 0.00885 -0.00885 48 5PY -0.00488 0.01602 -0.00885 -0.00245 0.00980 49 5PZ 0.01602 -0.00488 0.00885 0.00980 -0.00245 50 5 F 1S 0.00093 -0.00031 0.00073 0.00084 -0.00073 51 2S 0.00465 0.00386 -0.00321 0.00107 0.00321 52 3S -0.02869 -0.00099 -0.00142 -0.01507 0.00142 53 4PX -0.02627 0.02061 -0.00488 -0.02423 0.01602 54 4PY -0.08762 -0.02627 0.00796 -0.07180 -0.00796 55 4PZ 0.02627 -0.00953 0.01602 0.02423 -0.00488 56 5PX -0.00796 0.01602 -0.00245 -0.00885 0.00980 57 5PY -0.07180 -0.02423 0.00885 -0.04799 -0.00885 58 5PZ 0.00796 -0.00488 0.00980 0.00885 -0.00245 41 42 43 44 45 41 4 F 1S 2.12611 42 2S -0.27437 0.62014 43 3S -0.26952 0.57788 0.54305 44 4PX 0.00803 -0.02716 -0.01391 1.03856 45 4PY -0.00803 0.02716 0.01391 0.01763 1.03856 46 4PZ 0.00803 -0.02716 -0.01391 -0.01763 0.01763 47 5PX 0.00091 -0.00899 -0.00107 0.48121 0.00927 48 5PY -0.00091 0.00899 0.00107 0.00927 0.48121 49 5PZ 0.00091 -0.00899 -0.00107 -0.00927 0.00927 50 5 F 1S -0.00024 0.00046 0.00076 0.00031 -0.00031 51 2S 0.00046 -0.00056 -0.00130 -0.00386 0.00386 52 3S 0.00076 -0.00130 -0.00325 0.00099 -0.00099 53 4PX -0.00031 0.00386 -0.00099 -0.00953 0.02061 54 4PY 0.00031 -0.00386 0.00099 0.02061 -0.00953 55 4PZ 0.00093 0.00465 -0.02869 0.02627 -0.02627 56 5PX -0.00073 0.00321 0.00142 -0.00488 0.01602 57 5PY 0.00073 -0.00321 -0.00142 0.01602 -0.00488 58 5PZ 0.00084 0.00107 -0.01507 0.02423 -0.02423 46 47 48 49 50 46 4PZ 1.03856 47 5PX -0.00927 0.22479 48 5PY 0.00927 0.00391 0.22479 49 5PZ 0.48121 -0.00391 0.00391 0.22479 50 5 F 1S 0.00093 0.00073 -0.00073 0.00084 2.12611 51 2S 0.00465 -0.00321 0.00321 0.00107 -0.27437 52 3S -0.02869 -0.00142 0.00142 -0.01507 -0.26952 53 4PX -0.02627 -0.00488 0.01602 -0.02423 -0.00803 54 4PY 0.02627 0.01602 -0.00488 0.02423 0.00803 55 4PZ -0.08762 0.00796 -0.00796 -0.07180 0.00803 56 5PX -0.00796 -0.00245 0.00980 -0.00885 -0.00091 57 5PY 0.00796 0.00980 -0.00245 0.00885 0.00091 58 5PZ -0.07180 0.00885 -0.00885 -0.04799 0.00091 51 52 53 54 55 51 2S 0.62014 52 3S 0.57788 0.54305 53 4PX 0.02716 0.01391 1.03856 54 4PY -0.02716 -0.01391 0.01763 1.03856 55 4PZ -0.02716 -0.01391 0.01763 -0.01763 1.03856 56 5PX 0.00899 0.00107 0.48121 0.00927 0.00927 57 5PY -0.00899 -0.00107 0.00927 0.48121 -0.00927 58 5PZ -0.00899 -0.00107 0.00927 -0.00927 0.48121 56 57 58 56 5PX 0.22479 57 5PY 0.00391 0.22479 58 5PZ 0.00391 -0.00391 0.22479 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ti 1S 2.01033 2 2S 0.02719 0.13052 3 3S 0.00765 -0.04331 0.03596 4 4PX 0.00000 0.00000 0.00000 2.10508 5 4PY 0.00000 0.00000 0.00000 0.00000 2.10508 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00397 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00397 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00031 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00031 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.00002 -0.00018 -0.00006 0.00003 0.00003 24 2S -0.00044 0.00218 0.00083 -0.00067 -0.00067 25 3S -0.00282 0.00270 0.00230 -0.00459 -0.00459 26 4PX -0.00039 0.00278 -0.00075 0.00011 -0.00178 27 4PY -0.00039 0.00278 -0.00075 -0.00178 0.00011 28 4PZ -0.00039 0.00278 -0.00075 -0.00178 -0.00178 29 5PX -0.00283 0.00253 -0.00188 -0.00038 -0.00658 30 5PY -0.00283 0.00253 -0.00188 -0.00658 -0.00038 31 5PZ -0.00283 0.00253 -0.00188 -0.00658 -0.00658 32 3 F 1S 0.00002 -0.00018 -0.00006 0.00003 0.00003 33 2S -0.00044 0.00218 0.00083 -0.00067 -0.00067 34 3S -0.00282 0.00270 0.00230 -0.00459 -0.00459 35 4PX -0.00039 0.00278 -0.00075 0.00011 -0.00178 36 4PY -0.00039 0.00278 -0.00075 -0.00178 0.00011 37 4PZ -0.00039 0.00278 -0.00075 -0.00178 -0.00178 38 5PX -0.00283 0.00253 -0.00188 -0.00038 -0.00658 39 5PY -0.00283 0.00253 -0.00188 -0.00658 -0.00038 40 5PZ -0.00283 0.00253 -0.00188 -0.00658 -0.00658 41 4 F 1S 0.00002 -0.00018 -0.00006 0.00003 0.00003 42 2S -0.00044 0.00218 0.00083 -0.00067 -0.00067 43 3S -0.00282 0.00270 0.00230 -0.00459 -0.00459 44 4PX -0.00039 0.00278 -0.00075 0.00011 -0.00178 45 4PY -0.00039 0.00278 -0.00075 -0.00178 0.00011 46 4PZ -0.00039 0.00278 -0.00075 -0.00178 -0.00178 47 5PX -0.00283 0.00253 -0.00188 -0.00038 -0.00658 48 5PY -0.00283 0.00253 -0.00188 -0.00658 -0.00038 49 5PZ -0.00283 0.00253 -0.00188 -0.00658 -0.00658 50 5 F 1S 0.00002 -0.00018 -0.00006 0.00003 0.00003 51 2S -0.00044 0.00218 0.00083 -0.00067 -0.00067 52 3S -0.00282 0.00270 0.00230 -0.00459 -0.00459 53 4PX -0.00039 0.00278 -0.00075 0.00011 -0.00178 54 4PY -0.00039 0.00278 -0.00075 -0.00178 0.00011 55 4PZ -0.00039 0.00278 -0.00075 -0.00178 -0.00178 56 5PX -0.00283 0.00253 -0.00188 -0.00038 -0.00658 57 5PY -0.00283 0.00253 -0.00188 -0.00658 -0.00038 58 5PZ -0.00283 0.00253 -0.00188 -0.00658 -0.00658 6 7 8 9 10 6 4PZ 2.10508 7 5PX 0.00000 0.02015 8 5PY 0.00000 0.00000 0.02015 9 5PZ -0.00397 0.00000 0.00000 0.02015 10 6PX 0.00000 -0.00246 0.00000 0.00000 0.00086 11 6PY 0.00000 0.00000 -0.00246 0.00000 0.00000 12 6PZ 0.00031 0.00000 0.00000 -0.00246 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.00003 -0.00014 -0.00014 -0.00014 0.00000 24 2S -0.00067 0.00176 0.00176 0.00176 -0.00005 25 3S -0.00459 0.00420 0.00420 0.00420 -0.00020 26 4PX -0.00178 0.00218 0.00046 0.00046 -0.00017 27 4PY -0.00178 0.00046 0.00218 0.00046 -0.00002 28 4PZ 0.00011 0.00046 0.00046 0.00218 -0.00002 29 5PX -0.00658 0.00496 0.00115 0.00115 -0.00042 30 5PY -0.00658 0.00115 0.00496 0.00115 -0.00006 31 5PZ -0.00038 0.00115 0.00115 0.00496 -0.00006 32 3 F 1S 0.00003 -0.00014 -0.00014 -0.00014 0.00000 33 2S -0.00067 0.00176 0.00176 0.00176 -0.00005 34 3S -0.00459 0.00420 0.00420 0.00420 -0.00020 35 4PX -0.00178 0.00218 0.00046 0.00046 -0.00017 36 4PY -0.00178 0.00046 0.00218 0.00046 -0.00002 37 4PZ 0.00011 0.00046 0.00046 0.00218 -0.00002 38 5PX -0.00658 0.00496 0.00115 0.00115 -0.00042 39 5PY -0.00658 0.00115 0.00496 0.00115 -0.00006 40 5PZ -0.00038 0.00115 0.00115 0.00496 -0.00006 41 4 F 1S 0.00003 -0.00014 -0.00014 -0.00014 0.00000 42 2S -0.00067 0.00176 0.00176 0.00176 -0.00005 43 3S -0.00459 0.00420 0.00420 0.00420 -0.00020 44 4PX -0.00178 0.00218 0.00046 0.00046 -0.00017 45 4PY -0.00178 0.00046 0.00218 0.00046 -0.00002 46 4PZ 0.00011 0.00046 0.00046 0.00218 -0.00002 47 5PX -0.00658 0.00496 0.00115 0.00115 -0.00042 48 5PY -0.00658 0.00115 0.00496 0.00115 -0.00006 49 5PZ -0.00038 0.00115 0.00115 0.00496 -0.00006 50 5 F 1S 0.00003 -0.00014 -0.00014 -0.00014 0.00000 51 2S -0.00067 0.00176 0.00176 0.00176 -0.00005 52 3S -0.00459 0.00420 0.00420 0.00420 -0.00020 53 4PX -0.00178 0.00218 0.00046 0.00046 -0.00017 54 4PY -0.00178 0.00046 0.00218 0.00046 -0.00002 55 4PZ 0.00011 0.00046 0.00046 0.00218 -0.00002 56 5PX -0.00658 0.00496 0.00115 0.00115 -0.00042 57 5PY -0.00658 0.00115 0.00496 0.00115 -0.00006 58 5PZ -0.00038 0.00115 0.00115 0.00496 -0.00006 11 12 13 14 15 11 6PY 0.00086 12 6PZ 0.00000 0.00086 13 7D 0 0.00000 0.00000 0.17531 14 7D+1 0.00000 0.00000 0.00000 0.28458 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.28458 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.01969 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00452 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00452 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.00000 0.00000 0.00000 -0.00002 -0.00002 24 2S -0.00005 -0.00005 0.00000 0.00027 0.00027 25 3S -0.00020 -0.00020 0.00000 0.00062 0.00062 26 4PX -0.00002 -0.00002 0.00094 0.00277 0.01093 27 4PY -0.00017 -0.00002 0.00094 0.01093 0.00277 28 4PZ -0.00002 -0.00017 0.00377 0.00277 0.00277 29 5PX -0.00006 -0.00006 0.00170 0.00118 0.01108 30 5PY -0.00042 -0.00006 0.00170 0.01108 0.00118 31 5PZ -0.00006 -0.00042 0.00679 0.00118 0.00118 32 3 F 1S 0.00000 0.00000 0.00000 -0.00002 -0.00002 33 2S -0.00005 -0.00005 0.00000 0.00027 0.00027 34 3S -0.00020 -0.00020 0.00000 0.00062 0.00062 35 4PX -0.00002 -0.00002 0.00094 0.00277 0.01093 36 4PY -0.00017 -0.00002 0.00094 0.01093 0.00277 37 4PZ -0.00002 -0.00017 0.00377 0.00277 0.00277 38 5PX -0.00006 -0.00006 0.00170 0.00118 0.01108 39 5PY -0.00042 -0.00006 0.00170 0.01108 0.00118 40 5PZ -0.00006 -0.00042 0.00679 0.00118 0.00118 41 4 F 1S 0.00000 0.00000 0.00000 -0.00002 -0.00002 42 2S -0.00005 -0.00005 0.00000 0.00027 0.00027 43 3S -0.00020 -0.00020 0.00000 0.00062 0.00062 44 4PX -0.00002 -0.00002 0.00094 0.00277 0.01093 45 4PY -0.00017 -0.00002 0.00094 0.01093 0.00277 46 4PZ -0.00002 -0.00017 0.00377 0.00277 0.00277 47 5PX -0.00006 -0.00006 0.00170 0.00118 0.01108 48 5PY -0.00042 -0.00006 0.00170 0.01108 0.00118 49 5PZ -0.00006 -0.00042 0.00679 0.00118 0.00118 50 5 F 1S 0.00000 0.00000 0.00000 -0.00002 -0.00002 51 2S -0.00005 -0.00005 0.00000 0.00027 0.00027 52 3S -0.00020 -0.00020 0.00000 0.00062 0.00062 53 4PX -0.00002 -0.00002 0.00094 0.00277 0.01093 54 4PY -0.00017 -0.00002 0.00094 0.01093 0.00277 55 4PZ -0.00002 -0.00017 0.00377 0.00277 0.00277 56 5PX -0.00006 -0.00006 0.00170 0.00118 0.01108 57 5PY -0.00042 -0.00006 0.00170 0.01108 0.00118 58 5PZ -0.00006 -0.00042 0.00679 0.00118 0.00118 16 17 18 19 20 16 7D+2 0.17531 17 7D-2 0.00000 0.28458 18 8D 0 0.00000 0.00000 0.02375 19 8D+1 0.00000 0.00000 0.00000 0.00868 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00868 21 8D+2 0.01969 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00452 0.00000 0.00000 0.00000 23 2 F 1S 0.00000 -0.00002 0.00000 -0.00006 -0.00006 24 2S 0.00000 0.00027 0.00000 0.00098 0.00098 25 3S 0.00000 0.00062 0.00000 0.00056 0.00056 26 4PX 0.00282 0.00277 0.00148 0.00047 0.00219 27 4PY 0.00282 0.00277 0.00148 0.00219 0.00047 28 4PZ 0.00000 0.01093 0.00591 0.00047 0.00047 29 5PX 0.00510 0.00118 0.00215 0.00148 0.00252 30 5PY 0.00510 0.00118 0.00215 0.00252 0.00148 31 5PZ 0.00000 0.01108 0.00862 0.00148 0.00148 32 3 F 1S 0.00000 -0.00002 0.00000 -0.00006 -0.00006 33 2S 0.00000 0.00027 0.00000 0.00098 0.00098 34 3S 0.00000 0.00062 0.00000 0.00056 0.00056 35 4PX 0.00282 0.00277 0.00148 0.00047 0.00219 36 4PY 0.00282 0.00277 0.00148 0.00219 0.00047 37 4PZ 0.00000 0.01093 0.00591 0.00047 0.00047 38 5PX 0.00510 0.00118 0.00215 0.00148 0.00252 39 5PY 0.00510 0.00118 0.00215 0.00252 0.00148 40 5PZ 0.00000 0.01108 0.00862 0.00148 0.00148 41 4 F 1S 0.00000 -0.00002 0.00000 -0.00006 -0.00006 42 2S 0.00000 0.00027 0.00000 0.00098 0.00098 43 3S 0.00000 0.00062 0.00000 0.00056 0.00056 44 4PX 0.00282 0.00277 0.00148 0.00047 0.00219 45 4PY 0.00282 0.00277 0.00148 0.00219 0.00047 46 4PZ 0.00000 0.01093 0.00591 0.00047 0.00047 47 5PX 0.00510 0.00118 0.00215 0.00148 0.00252 48 5PY 0.00510 0.00118 0.00215 0.00252 0.00148 49 5PZ 0.00000 0.01108 0.00862 0.00148 0.00148 50 5 F 1S 0.00000 -0.00002 0.00000 -0.00006 -0.00006 51 2S 0.00000 0.00027 0.00000 0.00098 0.00098 52 3S 0.00000 0.00062 0.00000 0.00056 0.00056 53 4PX 0.00282 0.00277 0.00148 0.00047 0.00219 54 4PY 0.00282 0.00277 0.00148 0.00219 0.00047 55 4PZ 0.00000 0.01093 0.00591 0.00047 0.00047 56 5PX 0.00510 0.00118 0.00215 0.00148 0.00252 57 5PY 0.00510 0.00118 0.00215 0.00252 0.00148 58 5PZ 0.00000 0.01108 0.00862 0.00148 0.00148 21 22 23 24 25 21 8D+2 0.02375 22 8D-2 0.00000 0.00868 23 2 F 1S 0.00000 -0.00006 2.12611 24 2S 0.00000 0.00098 -0.07658 0.62014 25 3S 0.00000 0.00056 -0.04935 0.45560 0.54305 26 4PX 0.00444 0.00047 0.00000 0.00000 0.00000 27 4PY 0.00444 0.00047 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00219 0.00000 0.00000 0.00000 29 5PX 0.00646 0.00148 0.00000 0.00000 0.00000 30 5PY 0.00646 0.00148 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00252 0.00000 0.00000 0.00000 32 3 F 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 33 2S 0.00000 0.00098 0.00000 0.00000 0.00000 34 3S 0.00000 0.00056 0.00000 0.00000 -0.00002 35 4PX 0.00444 0.00047 0.00000 0.00000 0.00000 36 4PY 0.00444 0.00047 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00219 0.00000 0.00000 0.00000 38 5PX 0.00646 0.00148 0.00000 -0.00001 -0.00003 39 5PY 0.00646 0.00148 0.00000 -0.00001 -0.00003 40 5PZ 0.00000 0.00252 0.00000 0.00000 0.00000 41 4 F 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 42 2S 0.00000 0.00098 0.00000 0.00000 0.00000 43 3S 0.00000 0.00056 0.00000 0.00000 -0.00002 44 4PX 0.00444 0.00047 0.00000 0.00000 0.00000 45 4PY 0.00444 0.00047 0.00000 0.00000 0.00000 46 4PZ 0.00000 0.00219 0.00000 0.00000 0.00000 47 5PX 0.00646 0.00148 0.00000 -0.00001 -0.00003 48 5PY 0.00646 0.00148 0.00000 0.00000 0.00000 49 5PZ 0.00000 0.00252 0.00000 -0.00001 -0.00003 50 5 F 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 51 2S 0.00000 0.00098 0.00000 0.00000 0.00000 52 3S 0.00000 0.00056 0.00000 0.00000 -0.00002 53 4PX 0.00444 0.00047 0.00000 0.00000 0.00000 54 4PY 0.00444 0.00047 0.00000 0.00000 0.00000 55 4PZ 0.00000 0.00219 0.00000 0.00000 0.00000 56 5PX 0.00646 0.00148 0.00000 0.00000 0.00000 57 5PY 0.00646 0.00148 0.00000 -0.00001 -0.00003 58 5PZ 0.00000 0.00252 0.00000 -0.00001 -0.00003 26 27 28 29 30 26 4PX 1.03856 27 4PY 0.00000 1.03856 28 4PZ 0.00000 0.00000 1.03856 29 5PX 0.23793 0.00000 0.00000 0.22479 30 5PY 0.00000 0.23793 0.00000 0.00000 0.22479 31 5PZ 0.00000 0.00000 0.23793 0.00000 0.00000 32 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 34 3S 0.00000 0.00000 0.00000 -0.00003 -0.00003 35 4PX 0.00000 0.00000 0.00000 0.00002 0.00008 36 4PY 0.00000 0.00000 0.00000 0.00008 0.00002 37 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00002 0.00008 0.00000 0.00013 0.00070 39 5PY 0.00008 0.00002 0.00000 0.00070 0.00013 40 5PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 41 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 43 3S 0.00000 0.00000 0.00000 -0.00003 0.00000 44 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 45 4PY 0.00000 0.00000 0.00000 0.00000 -0.00006 46 4PZ 0.00000 0.00000 0.00000 0.00008 0.00000 47 5PX 0.00002 0.00000 0.00008 0.00013 0.00000 48 5PY 0.00000 -0.00006 0.00000 0.00000 -0.00085 49 5PZ 0.00008 0.00000 0.00002 0.00070 0.00000 50 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 52 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 53 4PX 0.00000 0.00000 0.00000 -0.00006 0.00000 54 4PY 0.00000 0.00000 0.00000 0.00000 0.00002 55 4PZ 0.00000 0.00000 0.00000 0.00000 0.00008 56 5PX -0.00006 0.00000 0.00000 -0.00085 0.00000 57 5PY 0.00000 0.00002 0.00008 0.00000 0.00013 58 5PZ 0.00000 0.00008 0.00002 0.00000 0.00070 31 32 33 34 35 31 5PZ 0.22479 32 3 F 1S 0.00000 2.12611 33 2S 0.00000 -0.07658 0.62014 34 3S 0.00000 -0.04935 0.45560 0.54305 35 4PX 0.00000 0.00000 0.00000 0.00000 1.03856 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ -0.00006 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00000 0.00000 0.00000 0.00000 0.23793 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00085 0.00000 0.00000 0.00000 0.00000 41 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S -0.00001 0.00000 0.00000 0.00000 0.00000 43 3S -0.00003 0.00000 0.00000 -0.00002 0.00000 44 4PX 0.00008 0.00000 0.00000 0.00000 0.00000 45 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 47 5PX 0.00070 0.00000 0.00000 0.00000 -0.00006 48 5PY 0.00000 0.00000 -0.00001 -0.00003 0.00000 49 5PZ 0.00013 0.00000 -0.00001 -0.00003 0.00000 50 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00001 0.00000 0.00000 0.00000 0.00000 52 3S -0.00003 0.00000 0.00000 -0.00002 0.00000 53 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 4PY 0.00008 0.00000 0.00000 0.00000 0.00000 55 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 56 5PX 0.00000 0.00000 -0.00001 -0.00003 0.00002 57 5PY 0.00070 0.00000 0.00000 0.00000 0.00000 58 5PZ 0.00013 0.00000 -0.00001 -0.00003 0.00008 36 37 38 39 40 36 4PY 1.03856 37 4PZ 0.00000 1.03856 38 5PX 0.00000 0.00000 0.22479 39 5PY 0.23793 0.00000 0.00000 0.22479 40 5PZ 0.00000 0.23793 0.00000 0.00000 0.22479 41 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 43 3S 0.00000 0.00000 0.00000 -0.00003 -0.00003 44 4PX 0.00000 0.00000 -0.00006 0.00000 0.00000 45 4PY 0.00000 0.00000 0.00000 0.00002 0.00008 46 4PZ 0.00000 0.00000 0.00000 0.00008 0.00002 47 5PX 0.00000 0.00000 -0.00085 0.00000 0.00000 48 5PY 0.00002 0.00008 0.00000 0.00013 0.00070 49 5PZ 0.00008 0.00002 0.00000 0.00070 0.00013 50 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 52 3S 0.00000 0.00000 -0.00003 0.00000 -0.00003 53 4PX 0.00000 0.00000 0.00002 0.00000 0.00008 54 4PY 0.00000 0.00000 0.00000 -0.00006 0.00000 55 4PZ 0.00000 0.00000 0.00008 0.00000 0.00002 56 5PX 0.00000 0.00008 0.00013 0.00000 0.00070 57 5PY -0.00006 0.00000 0.00000 -0.00085 0.00000 58 5PZ 0.00000 0.00002 0.00070 0.00000 0.00013 41 42 43 44 45 41 4 F 1S 2.12611 42 2S -0.07658 0.62014 43 3S -0.04935 0.45560 0.54305 44 4PX 0.00000 0.00000 0.00000 1.03856 45 4PY 0.00000 0.00000 0.00000 0.00000 1.03856 46 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 5PX 0.00000 0.00000 0.00000 0.23793 0.00000 48 5PY 0.00000 0.00000 0.00000 0.00000 0.23793 49 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 53 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 5PX 0.00000 -0.00001 -0.00003 0.00002 0.00008 57 5PY 0.00000 -0.00001 -0.00003 0.00008 0.00002 58 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PZ 1.03856 47 5PX 0.00000 0.22479 48 5PY 0.00000 0.00000 0.22479 49 5PZ 0.23793 0.00000 0.00000 0.22479 50 5 F 1S 0.00000 0.00000 0.00000 0.00000 2.12611 51 2S 0.00000 -0.00001 -0.00001 0.00000 -0.07658 52 3S 0.00000 -0.00003 -0.00003 0.00000 -0.04935 53 4PX 0.00000 0.00002 0.00008 0.00000 0.00000 54 4PY 0.00000 0.00008 0.00002 0.00000 0.00000 55 4PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 56 5PX 0.00000 0.00013 0.00070 0.00000 0.00000 57 5PY 0.00000 0.00070 0.00013 0.00000 0.00000 58 5PZ -0.00006 0.00000 0.00000 -0.00085 0.00000 51 52 53 54 55 51 2S 0.62014 52 3S 0.45560 0.54305 53 4PX 0.00000 0.00000 1.03856 54 4PY 0.00000 0.00000 0.00000 1.03856 55 4PZ 0.00000 0.00000 0.00000 0.00000 1.03856 56 5PX 0.00000 0.00000 0.23793 0.00000 0.00000 57 5PY 0.00000 0.00000 0.00000 0.23793 0.00000 58 5PZ 0.00000 0.00000 0.00000 0.00000 0.23793 56 57 58 56 5PX 0.22479 57 5PY 0.00000 0.22479 58 5PZ 0.00000 0.00000 0.22479 Gross orbital populations: 1 1 1 Ti 1S 1.99352 2 2S 0.19692 3 3S -0.01894 4 4PX 2.01255 5 4PY 2.01255 6 4PZ 2.01255 7 5PX 0.07848 8 5PY 0.07848 9 5PZ 0.07848 10 6PX -0.00522 11 6PY -0.00522 12 6PZ -0.00522 13 7D 0 0.25835 14 7D+1 0.41227 15 7D-1 0.41227 16 7D+2 0.25835 17 7D-2 0.41227 18 8D 0 0.13064 19 8D+1 0.05356 20 8D-1 0.05356 21 8D+2 0.13064 22 8D-2 0.05356 23 2 F 1S 1.99942 24 2S 1.00856 25 3S 0.95301 26 4PX 1.30701 27 4PY 1.30701 28 4PZ 1.30701 29 5PX 0.48896 30 5PY 0.48896 31 5PZ 0.48896 32 3 F 1S 1.99942 33 2S 1.00856 34 3S 0.95301 35 4PX 1.30701 36 4PY 1.30701 37 4PZ 1.30701 38 5PX 0.48896 39 5PY 0.48896 40 5PZ 0.48896 41 4 F 1S 1.99942 42 2S 1.00856 43 3S 0.95301 44 4PX 1.30701 45 4PY 1.30701 46 4PZ 1.30701 47 5PX 0.48896 48 5PY 0.48896 49 5PZ 0.48896 50 5 F 1S 1.99942 51 2S 1.00856 52 3S 0.95301 53 4PX 1.30701 54 4PY 1.30701 55 4PZ 1.30701 56 5PX 0.48896 57 5PY 0.48896 58 5PZ 0.48896 Condensed to atoms (all electrons): 1 2 3 4 5 1 Ti 9.885201 0.179805 0.179805 0.179805 0.179805 2 F 0.179805 9.166295 0.000932 0.000932 0.000932 3 F 0.179805 0.000932 9.166295 0.000932 0.000932 4 F 0.179805 0.000932 0.000932 9.166295 0.000932 5 F 0.179805 0.000932 0.000932 0.000932 9.166295 Mulliken atomic charges: 1 1 Ti 1.395579 2 F -0.348895 3 F -0.348895 4 F -0.348895 5 F -0.348895 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ti 1.395579 2 F -0.348895 3 F -0.348895 4 F -0.348895 5 F -0.348895 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 486.1846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2900 YY= -39.2900 ZZ= -39.2900 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -8.0531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.9682 YYYY= -163.9682 ZZZZ= -163.9682 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.4945 XXZZ= -59.4945 YYZZ= -59.4945 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.192813828629D+02 E-N=-1.512682738052D+03 KE= 4.216294414957D+02 Symmetry A KE= 1.028005764867D+02 Symmetry B1 KE= 1.062762883363D+02 Symmetry B2 KE= 1.062762883363D+02 Symmetry B3 KE= 1.062762883363D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.75108 37.17441 2 (T2)--O -24.75107 37.17517 3 (T2)--O -24.75107 37.17517 4 (T2)--O -24.75107 37.17517 5 (A1)--O -2.57731 1.34067 6 (T2)--O -1.70300 2.37327 7 (T2)--O -1.70300 2.37327 8 (T2)--O -1.70300 2.37327 9 (A1)--O -1.21179 3.92761 10 (T2)--O -1.19938 4.02129 11 (T2)--O -1.19938 4.02129 12 (T2)--O -1.19938 4.02129 13 (T2)--O -0.52016 3.21692 14 (T2)--O -0.52016 3.21692 15 (T2)--O -0.52016 3.21692 16 (E)--O -0.50894 2.91005 17 (E)--O -0.50894 2.91005 18 (A1)--O -0.49134 3.13750 19 (T2)--O -0.47403 3.09625 20 (T2)--O -0.47403 3.09625 21 (T2)--O -0.47403 3.09625 22 (T1)--O -0.45735 3.25525 23 (T1)--O -0.45735 3.25525 24 (T1)--O -0.45735 3.25525 25 (E)--V -0.16444 4.37818 26 (E)--V -0.16444 4.37818 27 (T2)--V -0.12065 4.41129 28 (T2)--V -0.12065 4.41129 29 (T2)--V -0.12065 4.41129 30 (A1)--V -0.02681 0.66769 31 (T2)--V 0.00870 0.18855 32 (T2)--V 0.00870 0.18855 33 (T2)--V 0.00870 0.18855 34 (T2)--V 0.10425 0.89764 35 (T2)--V 0.10425 0.89764 36 (T2)--V 0.10425 0.89764 37 (T2)--V 0.28342 1.25180 38 (T2)--V 0.28342 1.25180 39 (T2)--V 0.28342 1.25180 40 (E)--V 0.28758 1.55779 41 (E)--V 0.28758 1.55779 42 (A1)--V 0.44052 2.76806 43 (T1)--V 0.84033 3.52536 44 (T1)--V 0.84033 3.52536 45 (T1)--V 0.84033 3.52536 46 (T2)--V 0.85044 3.53732 47 (T2)--V 0.85044 3.53732 48 (T2)--V 0.85044 3.53732 49 (T2)--V 1.00450 3.67942 50 (T2)--V 1.00450 3.67942 51 (T2)--V 1.00450 3.67942 52 (E)--V 1.13223 3.50186 53 (E)--V 1.13223 3.50186 54 (A1)--V 1.39539 4.21657 55 (T2)--V 1.65470 5.15406 56 (T2)--V 1.65470 5.15406 57 (T2)--V 1.65470 5.15406 58 (A1)--V 3.56788 3.32195 Total kinetic energy from orbitals= 4.216294414957D+02 24 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 3211 LenC2= 401 LenP2D= 2383. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.000000329 3 9 -0.000000310 0.000000000 0.000000110 4 9 0.000000155 0.000000269 0.000000110 5 9 0.000000155 -0.000000269 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000329 RMS 0.000000170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000329 RMS 0.000000208 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.27175 R2 0.00000 0.27175 R3 0.00000 0.00000 0.27175 R4 0.00000 0.00000 0.00000 0.27175 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.27175 0.27175 0.27175 0.271751000.00000 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32729 0.00000 0.00000 0.00000 0.00000 3.32729 R2 3.32729 0.00000 0.00000 0.00000 0.00000 3.32729 R3 3.32729 0.00000 0.00000 0.00000 0.00000 3.32729 R4 3.32729 0.00000 0.00000 0.00000 0.00000 3.32729 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-7.982249D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7607 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7607 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7607 -DE/DX = 0.0 ! ! R4 R(1,5) 1.7607 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 22 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.760727 3 9 0 1.660029 0.000000 -0.586909 4 9 0 -0.830014 -1.437627 -0.586909 5 9 0 -0.830014 1.437627 -0.586909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ti 0.000000 2 F 1.760727 0.000000 3 F 1.760727 2.875255 0.000000 4 F 1.760727 2.875255 2.875255 0.000000 5 F 1.760727 2.875255 2.875255 2.875255 0.000000 Stoichiometry F4Ti Framework group TD[O(Ti),4C3(F)] Deg. of freedom 1 Full point group TD Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 22 0 0.000000 0.000000 0.000000 2 9 0 1.016556 1.016556 1.016556 3 9 0 -1.016556 -1.016556 1.016556 4 9 0 -1.016556 1.016556 -1.016556 5 9 0 1.016556 -1.016556 -1.016556 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177144 3.2177144 3.2177144 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.75108 -24.75107 -24.75107 -24.75107 -2.57731 Alpha occ. eigenvalues -- -1.70300 -1.70300 -1.70300 -1.21179 -1.19938 Alpha occ. eigenvalues -- -1.19938 -1.19938 -0.52016 -0.52016 -0.52016 Alpha occ. eigenvalues -- -0.50894 -0.50894 -0.49134 -0.47403 -0.47403 Alpha occ. eigenvalues -- -0.47403 -0.45735 -0.45735 -0.45735 Alpha virt. eigenvalues -- -0.16444 -0.16444 -0.12065 -0.12065 -0.12065 Alpha virt. eigenvalues -- -0.02681 0.00870 0.00870 0.00870 0.10425 Alpha virt. eigenvalues -- 0.10425 0.10425 0.28342 0.28342 0.28342 Alpha virt. eigenvalues -- 0.28758 0.28758 0.44052 0.84033 0.84033 Alpha virt. eigenvalues -- 0.84033 0.85044 0.85044 0.85044 1.00450 Alpha virt. eigenvalues -- 1.00450 1.00450 1.13223 1.13223 1.39539 Alpha virt. eigenvalues -- 1.65470 1.65470 1.65470 3.56788 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O EIGENVALUES -- -24.75108 -24.75107 -24.75107 -24.75107 -2.57731 1 1 Ti 1S 0.00149 0.00000 0.00000 0.00000 0.99455 2 2S 0.00167 0.00000 0.00000 0.00000 -0.01105 3 3S -0.00042 0.00000 0.00000 0.00000 0.00293 4 4PX 0.00000 0.00000 0.00000 0.00020 0.00000 5 4PY 0.00000 0.00020 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00020 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00066 0.00000 8 5PY 0.00000 0.00066 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00066 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00023 0.00000 11 6PY 0.00000 -0.00023 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 -0.00023 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00008 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00008 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00008 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00044 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00044 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00044 0.00000 0.00000 23 2 F 1S 0.49953 0.49953 0.49953 0.49953 -0.00404 24 2S 0.00238 0.00229 0.00229 0.00229 0.00842 25 3S -0.00130 -0.00112 -0.00112 -0.00112 0.00460 26 4PX -0.00022 -0.00020 -0.00020 -0.00020 -0.00495 27 4PY -0.00022 -0.00020 -0.00020 -0.00020 -0.00495 28 4PZ -0.00022 -0.00020 -0.00020 -0.00020 -0.00495 29 5PX 0.00025 0.00011 0.00011 0.00014 0.00151 30 5PY 0.00025 0.00014 0.00011 0.00011 0.00151 31 5PZ 0.00025 0.00011 0.00014 0.00011 0.00151 32 3 F 1S 0.49953 -0.49953 0.49953 -0.49953 -0.00404 33 2S 0.00238 -0.00229 0.00229 -0.00229 0.00842 34 3S -0.00130 0.00112 -0.00112 0.00112 0.00460 35 4PX 0.00022 -0.00020 0.00020 -0.00020 0.00495 36 4PY 0.00022 -0.00020 0.00020 -0.00020 0.00495 37 4PZ -0.00022 0.00020 -0.00020 0.00020 -0.00495 38 5PX -0.00025 0.00011 -0.00011 0.00014 -0.00151 39 5PY -0.00025 0.00014 -0.00011 0.00011 -0.00151 40 5PZ 0.00025 -0.00011 0.00014 -0.00011 0.00151 41 4 F 1S 0.49953 0.49953 -0.49953 -0.49953 -0.00404 42 2S 0.00238 0.00229 -0.00229 -0.00229 0.00842 43 3S -0.00130 -0.00112 0.00112 0.00112 0.00460 44 4PX 0.00022 0.00020 -0.00020 -0.00020 0.00495 45 4PY -0.00022 -0.00020 0.00020 0.00020 -0.00495 46 4PZ 0.00022 0.00020 -0.00020 -0.00020 0.00495 47 5PX -0.00025 -0.00011 0.00011 0.00014 -0.00151 48 5PY 0.00025 0.00014 -0.00011 -0.00011 0.00151 49 5PZ -0.00025 -0.00011 0.00014 0.00011 -0.00151 50 5 F 1S 0.49953 -0.49953 -0.49953 0.49953 -0.00404 51 2S 0.00238 -0.00229 -0.00229 0.00229 0.00842 52 3S -0.00130 0.00112 0.00112 -0.00112 0.00460 53 4PX -0.00022 0.00020 0.00020 -0.00020 -0.00495 54 4PY 0.00022 -0.00020 -0.00020 0.00020 0.00495 55 4PZ 0.00022 -0.00020 -0.00020 0.00020 0.00495 56 5PX 0.00025 -0.00011 -0.00011 0.00014 0.00151 57 5PY -0.00025 0.00014 0.00011 -0.00011 -0.00151 58 5PZ -0.00025 0.00011 0.00014 -0.00011 -0.00151 6 7 8 9 10 (T2)--O (T2)--O (T2)--O (A1)--O (T2)--O EIGENVALUES -- -1.70300 -1.70300 -1.70300 -1.21179 -1.19938 1 1 Ti 1S 0.00000 0.00000 0.00000 -0.10538 0.00000 2 2S 0.00000 0.00000 0.00000 0.07066 0.00000 3 3S 0.00000 0.00000 0.00000 -0.01234 0.00000 4 4PX 0.00000 0.97965 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.97965 0.00000 -0.23368 6 4PZ 0.97965 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00099 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00099 0.00000 0.02226 9 5PZ 0.00099 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 -0.00024 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 -0.00024 0.00000 -0.00281 12 6PZ -0.00024 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.01197 0.00000 0.06726 15 7D-1 0.00000 0.01197 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.01197 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 -0.00095 0.00000 0.00752 20 8D-1 0.00000 -0.00095 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 -0.00095 0.00000 0.00000 0.00000 0.00000 23 2 F 1S -0.01707 -0.01707 -0.01707 -0.12547 -0.12499 24 2S 0.03835 0.03835 0.03835 0.27349 0.27178 25 3S 0.02449 0.02449 0.02449 0.25265 0.25735 26 4PX -0.01615 -0.00958 -0.01615 -0.02404 -0.01980 27 4PY -0.01615 -0.01615 -0.00958 -0.02404 -0.02314 28 4PZ -0.00958 -0.01615 -0.01615 -0.02404 -0.01980 29 5PX 0.00067 0.00187 0.00067 -0.01099 -0.01266 30 5PY 0.00067 0.00067 0.00187 -0.01099 -0.01354 31 5PZ 0.00187 0.00067 0.00067 -0.01099 -0.01266 32 3 F 1S -0.01707 0.01707 0.01707 -0.12547 0.12499 33 2S 0.03835 -0.03835 -0.03835 0.27349 -0.27178 34 3S 0.02449 -0.02449 -0.02449 0.25265 -0.25735 35 4PX 0.01615 -0.00958 -0.01615 0.02404 -0.01980 36 4PY 0.01615 -0.01615 -0.00958 0.02404 -0.02314 37 4PZ -0.00958 0.01615 0.01615 -0.02404 0.01980 38 5PX -0.00067 0.00187 0.00067 0.01099 -0.01266 39 5PY -0.00067 0.00067 0.00187 0.01099 -0.01354 40 5PZ 0.00187 -0.00067 -0.00067 -0.01099 0.01266 41 4 F 1S 0.01707 0.01707 -0.01707 -0.12547 -0.12499 42 2S -0.03835 -0.03835 0.03835 0.27349 0.27178 43 3S -0.02449 -0.02449 0.02449 0.25265 0.25735 44 4PX -0.01615 -0.00958 0.01615 0.02404 0.01980 45 4PY 0.01615 0.01615 -0.00958 -0.02404 -0.02314 46 4PZ -0.00958 -0.01615 0.01615 0.02404 0.01980 47 5PX 0.00067 0.00187 -0.00067 0.01099 0.01266 48 5PY -0.00067 -0.00067 0.00187 -0.01099 -0.01354 49 5PZ 0.00187 0.00067 -0.00067 0.01099 0.01266 50 5 F 1S 0.01707 -0.01707 0.01707 -0.12547 0.12499 51 2S -0.03835 0.03835 -0.03835 0.27349 -0.27178 52 3S -0.02449 0.02449 -0.02449 0.25265 -0.25735 53 4PX 0.01615 -0.00958 0.01615 -0.02404 0.01980 54 4PY -0.01615 0.01615 -0.00958 0.02404 -0.02314 55 4PZ -0.00958 0.01615 -0.01615 0.02404 -0.01980 56 5PX -0.00067 0.00187 -0.00067 -0.01099 0.01266 57 5PY 0.00067 -0.00067 0.00187 0.01099 -0.01354 58 5PZ 0.00187 -0.00067 0.00067 0.01099 -0.01266 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (T2)--O (T2)--O EIGENVALUES -- -1.19938 -1.19938 -0.52016 -0.52016 -0.52016 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 -0.23368 0.00000 -0.08963 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.08963 6 4PZ -0.23368 0.00000 -0.08963 0.00000 0.00000 7 5PX 0.00000 0.02226 0.00000 -0.06529 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.06529 9 5PZ 0.02226 0.00000 -0.06529 0.00000 0.00000 10 6PX 0.00000 -0.00281 0.00000 0.00584 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00584 12 6PZ -0.00281 0.00000 0.00584 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.36999 15 7D-1 0.00000 0.06726 0.00000 0.36999 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.06726 0.00000 0.36999 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.02318 20 8D-1 0.00000 0.00752 0.00000 0.02318 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00752 0.00000 0.02318 0.00000 0.00000 23 2 F 1S -0.12499 -0.12499 0.01705 0.01705 0.01705 24 2S 0.27178 0.27178 -0.04063 -0.04063 -0.04063 25 3S 0.25735 0.25735 -0.03817 -0.03817 -0.03817 26 4PX -0.01980 -0.02314 -0.10367 -0.30275 -0.10367 27 4PY -0.01980 -0.01980 -0.10367 -0.10367 -0.30275 28 4PZ -0.02314 -0.01980 -0.30275 -0.10367 -0.10367 29 5PX -0.01266 -0.01354 -0.04329 -0.13145 -0.04329 30 5PY -0.01266 -0.01266 -0.04329 -0.04329 -0.13145 31 5PZ -0.01354 -0.01266 -0.13145 -0.04329 -0.04329 32 3 F 1S -0.12499 0.12499 0.01705 -0.01705 -0.01705 33 2S 0.27178 -0.27178 -0.04063 0.04063 0.04063 34 3S 0.25735 -0.25735 -0.03817 0.03817 0.03817 35 4PX 0.01980 -0.02314 0.10367 -0.30275 -0.10367 36 4PY 0.01980 -0.01980 0.10367 -0.10367 -0.30275 37 4PZ -0.02314 0.01980 -0.30275 0.10367 0.10367 38 5PX 0.01266 -0.01354 0.04329 -0.13145 -0.04329 39 5PY 0.01266 -0.01266 0.04329 -0.04329 -0.13145 40 5PZ -0.01354 0.01266 -0.13145 0.04329 0.04329 41 4 F 1S 0.12499 0.12499 -0.01705 -0.01705 0.01705 42 2S -0.27178 -0.27178 0.04063 0.04063 -0.04063 43 3S -0.25735 -0.25735 0.03817 0.03817 -0.03817 44 4PX -0.01980 -0.02314 -0.10367 -0.30275 0.10367 45 4PY 0.01980 0.01980 0.10367 0.10367 -0.30275 46 4PZ -0.02314 -0.01980 -0.30275 -0.10367 0.10367 47 5PX -0.01266 -0.01354 -0.04329 -0.13145 0.04329 48 5PY 0.01266 0.01266 0.04329 0.04329 -0.13145 49 5PZ -0.01354 -0.01266 -0.13145 -0.04329 0.04329 50 5 F 1S 0.12499 -0.12499 -0.01705 0.01705 -0.01705 51 2S -0.27178 0.27178 0.04063 -0.04063 0.04063 52 3S -0.25735 0.25735 0.03817 -0.03817 0.03817 53 4PX 0.01980 -0.02314 0.10367 -0.30275 0.10367 54 4PY -0.01980 0.01980 -0.10367 0.10367 -0.30275 55 4PZ -0.02314 0.01980 -0.30275 0.10367 -0.10367 56 5PX 0.01266 -0.01354 0.04329 -0.13145 0.04329 57 5PY -0.01266 0.01266 -0.04329 0.04329 -0.13145 58 5PZ -0.01354 0.01266 -0.13145 0.04329 -0.04329 16 17 18 19 20 (E)--O (E)--O (A1)--O (T2)--O (T2)--O EIGENVALUES -- -0.50894 -0.50894 -0.49134 -0.47403 -0.47403 1 1 Ti 1S 0.00000 0.00000 -0.07023 0.00000 0.00000 2 2S 0.00000 0.00000 0.24524 0.00000 0.00000 3 3S 0.00000 0.00000 -0.13349 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.17374 5 4PY 0.00000 0.00000 0.00000 0.17374 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.07290 8 5PY 0.00000 0.00000 0.00000 -0.07290 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.01965 11 6PY 0.00000 0.00000 0.00000 0.01965 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.28760 0.07029 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 -0.02704 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 -0.02704 16 7D+2 -0.07029 0.28760 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.10586 0.02587 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.06120 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.06120 21 8D+2 -0.02587 0.10586 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.00000 0.00000 0.01955 -0.00749 -0.00749 24 2S 0.00000 0.00000 -0.04931 0.02438 0.02438 25 3S 0.00000 0.00000 -0.05300 -0.00133 -0.00133 26 4PX -0.19084 0.19947 -0.21081 0.23641 -0.15557 27 4PY -0.07732 -0.26501 -0.21081 -0.15557 0.23641 28 4PZ 0.26816 0.06554 -0.21081 0.23641 0.23641 29 5PX -0.07935 0.08294 -0.09702 0.11948 -0.06342 30 5PY -0.03215 -0.11019 -0.09702 -0.06342 0.11948 31 5PZ 0.11150 0.02725 -0.09702 0.11948 0.11948 32 3 F 1S 0.00000 0.00000 0.01955 0.00749 0.00749 33 2S 0.00000 0.00000 -0.04931 -0.02438 -0.02438 34 3S 0.00000 0.00000 -0.05300 0.00133 0.00133 35 4PX 0.19084 -0.19947 0.21081 0.23641 -0.15557 36 4PY 0.07732 0.26501 0.21081 -0.15557 0.23641 37 4PZ 0.26816 0.06554 -0.21081 -0.23641 -0.23641 38 5PX 0.07935 -0.08294 0.09702 0.11948 -0.06342 39 5PY 0.03215 0.11019 0.09702 -0.06342 0.11948 40 5PZ 0.11150 0.02725 -0.09702 -0.11948 -0.11948 41 4 F 1S 0.00000 0.00000 0.01955 -0.00749 0.00749 42 2S 0.00000 0.00000 -0.04931 0.02438 -0.02438 43 3S 0.00000 0.00000 -0.05300 -0.00133 0.00133 44 4PX 0.19084 -0.19947 0.21081 -0.23641 -0.15557 45 4PY -0.07732 -0.26501 -0.21081 -0.15557 -0.23641 46 4PZ -0.26816 -0.06554 0.21081 -0.23641 0.23641 47 5PX 0.07935 -0.08294 0.09702 -0.11948 -0.06342 48 5PY -0.03215 -0.11019 -0.09702 -0.06342 -0.11948 49 5PZ -0.11150 -0.02725 0.09702 -0.11948 0.11948 50 5 F 1S 0.00000 0.00000 0.01955 0.00749 -0.00749 51 2S 0.00000 0.00000 -0.04931 -0.02438 0.02438 52 3S 0.00000 0.00000 -0.05300 0.00133 -0.00133 53 4PX -0.19084 0.19947 -0.21081 -0.23641 -0.15557 54 4PY 0.07732 0.26501 0.21081 -0.15557 -0.23641 55 4PZ -0.26816 -0.06554 0.21081 0.23641 -0.23641 56 5PX -0.07935 0.08294 -0.09702 -0.11948 -0.06342 57 5PY 0.03215 0.11019 0.09702 -0.06342 -0.11948 58 5PZ -0.11150 -0.02725 0.09702 0.11948 -0.11948 21 22 23 24 25 (T2)--O (T1)--O (T1)--O (T1)--O (E)--V EIGENVALUES -- -0.47403 -0.45735 -0.45735 -0.45735 -0.16444 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.17374 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ -0.07290 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.01965 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.91938 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 -0.10544 17 7D-2 -0.02704 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.12296 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 -0.01410 22 8D-2 0.06120 0.00000 0.00000 0.00000 0.00000 23 2 F 1S -0.00749 0.00000 0.00000 0.00000 0.00000 24 2S 0.02438 0.00000 0.00000 0.00000 0.00000 25 3S -0.00133 0.00000 0.00000 0.00000 0.00000 26 4PX 0.23641 0.27108 0.00000 0.27108 0.08940 27 4PY 0.23641 0.00000 0.27108 -0.27108 0.05977 28 4PZ -0.15557 -0.27108 -0.27108 0.00000 -0.14917 29 5PX 0.11948 0.13337 0.00000 0.13337 0.04930 30 5PY 0.11948 0.00000 0.13337 -0.13337 0.03296 31 5PZ -0.06342 -0.13337 -0.13337 0.00000 -0.08227 32 3 F 1S -0.00749 0.00000 0.00000 0.00000 0.00000 33 2S 0.02438 0.00000 0.00000 0.00000 0.00000 34 3S -0.00133 0.00000 0.00000 0.00000 0.00000 35 4PX -0.23641 0.27108 0.00000 -0.27108 -0.08940 36 4PY -0.23641 0.00000 0.27108 0.27108 -0.05977 37 4PZ -0.15557 0.27108 0.27108 0.00000 -0.14917 38 5PX -0.11948 0.13337 0.00000 -0.13337 -0.04930 39 5PY -0.11948 0.00000 0.13337 0.13337 -0.03296 40 5PZ -0.06342 0.13337 0.13337 0.00000 -0.08227 41 4 F 1S 0.00749 0.00000 0.00000 0.00000 0.00000 42 2S -0.02438 0.00000 0.00000 0.00000 0.00000 43 3S 0.00133 0.00000 0.00000 0.00000 0.00000 44 4PX 0.23641 -0.27108 0.00000 0.27108 -0.08940 45 4PY -0.23641 0.00000 -0.27108 0.27108 0.05977 46 4PZ -0.15557 0.27108 -0.27108 0.00000 0.14917 47 5PX 0.11948 -0.13337 0.00000 0.13337 -0.04930 48 5PY -0.11948 0.00000 -0.13337 0.13337 0.03296 49 5PZ -0.06342 0.13337 -0.13337 0.00000 0.08227 50 5 F 1S 0.00749 0.00000 0.00000 0.00000 0.00000 51 2S -0.02438 0.00000 0.00000 0.00000 0.00000 52 3S 0.00133 0.00000 0.00000 0.00000 0.00000 53 4PX -0.23641 -0.27108 0.00000 -0.27108 0.08940 54 4PY 0.23641 0.00000 -0.27108 -0.27108 -0.05977 55 4PZ -0.15557 -0.27108 0.27108 0.00000 0.14917 56 5PX -0.11948 -0.13337 0.00000 -0.13337 0.04930 57 5PY 0.11948 0.00000 -0.13337 -0.13337 -0.03296 58 5PZ -0.06342 -0.13337 0.13337 0.00000 0.08227 26 27 28 29 30 (E)--V (T2)--V (T2)--V (T2)--V (A1)--V EIGENVALUES -- -0.16444 -0.12065 -0.12065 -0.12065 -0.02681 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.03549 2 2S 0.00000 0.00000 0.00000 0.00000 0.38856 3 3S 0.00000 0.00000 0.00000 0.00000 0.94156 4 4PX 0.00000 0.00000 0.00000 0.14067 0.00000 5 4PY 0.00000 0.14067 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.14067 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.13663 0.00000 8 5PY 0.00000 -0.13663 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 -0.13663 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.07096 0.00000 11 6PY 0.00000 0.07096 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.07096 0.00000 0.00000 13 7D 0 0.10544 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.90699 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.90699 0.00000 16 7D+2 0.91938 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.90699 0.00000 0.00000 18 8D 0 0.01410 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.20426 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.20426 0.00000 21 8D+2 0.12296 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.20426 0.00000 0.00000 23 2 F 1S 0.00000 0.01396 0.01396 0.01396 0.03808 24 2S 0.00000 -0.01574 -0.01574 -0.01574 -0.08437 25 3S 0.00000 -0.10849 -0.10849 -0.10849 -0.24803 26 4PX -0.12063 0.04306 0.04306 0.19278 0.03422 27 4PY 0.13774 0.19278 0.04306 0.04306 0.03422 28 4PZ -0.01711 0.04306 0.19278 0.04306 0.03422 29 5PX -0.06653 0.04827 0.04827 0.13721 0.03182 30 5PY 0.07596 0.13721 0.04827 0.04827 0.03182 31 5PZ -0.00943 0.04827 0.13721 0.04827 0.03182 32 3 F 1S 0.00000 -0.01396 0.01396 -0.01396 0.03808 33 2S 0.00000 0.01574 -0.01574 0.01574 -0.08437 34 3S 0.00000 0.10849 -0.10849 0.10849 -0.24803 35 4PX 0.12063 0.04306 -0.04306 0.19278 -0.03422 36 4PY -0.13774 0.19278 -0.04306 0.04306 -0.03422 37 4PZ -0.01711 -0.04306 0.19278 -0.04306 0.03422 38 5PX 0.06653 0.04827 -0.04827 0.13721 -0.03182 39 5PY -0.07596 0.13721 -0.04827 0.04827 -0.03182 40 5PZ -0.00943 -0.04827 0.13721 -0.04827 0.03182 41 4 F 1S 0.00000 0.01396 -0.01396 -0.01396 0.03808 42 2S 0.00000 -0.01574 0.01574 0.01574 -0.08437 43 3S 0.00000 -0.10849 0.10849 0.10849 -0.24803 44 4PX 0.12063 -0.04306 0.04306 0.19278 -0.03422 45 4PY 0.13774 0.19278 -0.04306 -0.04306 0.03422 46 4PZ 0.01711 -0.04306 0.19278 0.04306 -0.03422 47 5PX 0.06653 -0.04827 0.04827 0.13721 -0.03182 48 5PY 0.07596 0.13721 -0.04827 -0.04827 0.03182 49 5PZ 0.00943 -0.04827 0.13721 0.04827 -0.03182 50 5 F 1S 0.00000 -0.01396 -0.01396 0.01396 0.03808 51 2S 0.00000 0.01574 0.01574 -0.01574 -0.08437 52 3S 0.00000 0.10849 0.10849 -0.10849 -0.24803 53 4PX -0.12063 -0.04306 -0.04306 0.19278 0.03422 54 4PY -0.13774 0.19278 0.04306 -0.04306 -0.03422 55 4PZ 0.01711 0.04306 0.19278 -0.04306 -0.03422 56 5PX -0.06653 -0.04827 -0.04827 0.13721 0.03182 57 5PY -0.07596 0.13721 0.04827 -0.04827 -0.03182 58 5PZ 0.00943 0.04827 0.13721 -0.04827 -0.03182 31 32 33 34 35 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V EIGENVALUES -- 0.00870 0.00870 0.00870 0.10425 0.10425 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 -0.03941 0.00000 0.00000 -0.12642 5 4PY 0.00000 0.00000 -0.03941 -0.12642 0.00000 6 4PZ -0.03941 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.07844 0.00000 0.00000 1.54490 8 5PY 0.00000 0.00000 0.07844 1.54490 0.00000 9 5PZ 0.07844 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.97105 0.00000 0.00000 -0.95208 11 6PY 0.00000 0.00000 0.97105 -0.95208 0.00000 12 6PZ 0.97105 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.05945 0.23695 0.00000 15 7D-1 0.00000 0.05945 0.00000 0.00000 0.23695 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.05945 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 -0.04371 -0.10414 0.00000 20 8D-1 0.00000 -0.04371 0.00000 0.00000 -0.10414 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 -0.04371 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.01302 0.01302 0.01302 0.02613 0.02613 24 2S -0.03550 -0.03550 -0.03550 -0.05697 -0.05697 25 3S -0.05847 -0.05847 -0.05847 -0.18778 -0.18778 26 4PX 0.01648 -0.05322 0.01648 0.06742 -0.06025 27 4PY 0.01648 0.01648 -0.05322 -0.06025 0.06742 28 4PZ -0.05322 0.01648 0.01648 0.06742 0.06742 29 5PX 0.00445 -0.03258 0.00445 0.04584 -0.05705 30 5PY 0.00445 0.00445 -0.03258 -0.05705 0.04584 31 5PZ -0.03258 0.00445 0.00445 0.04584 0.04584 32 3 F 1S 0.01302 -0.01302 -0.01302 -0.02613 -0.02613 33 2S -0.03550 0.03550 0.03550 0.05697 0.05697 34 3S -0.05847 0.05847 0.05847 0.18778 0.18778 35 4PX -0.01648 -0.05322 0.01648 0.06742 -0.06025 36 4PY -0.01648 0.01648 -0.05322 -0.06025 0.06742 37 4PZ -0.05322 -0.01648 -0.01648 -0.06742 -0.06742 38 5PX -0.00445 -0.03258 0.00445 0.04584 -0.05705 39 5PY -0.00445 0.00445 -0.03258 -0.05705 0.04584 40 5PZ -0.03258 -0.00445 -0.00445 -0.04584 -0.04584 41 4 F 1S -0.01302 -0.01302 0.01302 0.02613 -0.02613 42 2S 0.03550 0.03550 -0.03550 -0.05697 0.05697 43 3S 0.05847 0.05847 -0.05847 -0.18778 0.18778 44 4PX 0.01648 -0.05322 -0.01648 -0.06742 -0.06025 45 4PY -0.01648 -0.01648 -0.05322 -0.06025 -0.06742 46 4PZ -0.05322 0.01648 -0.01648 -0.06742 0.06742 47 5PX 0.00445 -0.03258 -0.00445 -0.04584 -0.05705 48 5PY -0.00445 -0.00445 -0.03258 -0.05705 -0.04584 49 5PZ -0.03258 0.00445 -0.00445 -0.04584 0.04584 50 5 F 1S -0.01302 0.01302 -0.01302 -0.02613 0.02613 51 2S 0.03550 -0.03550 0.03550 0.05697 -0.05697 52 3S 0.05847 -0.05847 0.05847 0.18778 -0.18778 53 4PX -0.01648 -0.05322 -0.01648 -0.06742 -0.06025 54 4PY 0.01648 -0.01648 -0.05322 -0.06025 -0.06742 55 4PZ -0.05322 -0.01648 0.01648 0.06742 -0.06742 56 5PX -0.00445 -0.03258 -0.00445 -0.04584 -0.05705 57 5PY 0.00445 -0.00445 -0.03258 -0.05705 -0.04584 58 5PZ -0.03258 -0.00445 0.00445 0.04584 -0.04584 36 37 38 39 40 (T2)--V (T2)--V (T2)--V (T2)--V (E)--V EIGENVALUES -- 0.10425 0.28342 0.28342 0.28342 0.28758 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.02556 0.00000 5 4PY 0.00000 0.02556 0.00000 0.00000 0.00000 6 4PZ -0.12642 0.00000 0.02556 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.61950 0.00000 8 5PY 0.00000 0.61950 0.00000 0.00000 0.00000 9 5PZ 1.54490 0.00000 0.61950 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.23429 0.00000 11 6PY 0.00000 -0.23429 0.00000 0.00000 0.00000 12 6PZ -0.95208 0.00000 -0.23429 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 -0.37822 14 7D+1 0.00000 -0.34836 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 -0.34836 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.12627 17 7D-2 0.23695 0.00000 -0.34836 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 1.26649 19 8D+1 0.00000 1.47904 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 1.47904 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 -0.42281 22 8D-2 -0.10414 0.00000 1.47904 0.00000 0.00000 23 2 F 1S 0.02613 0.02748 0.02748 0.02748 0.00000 24 2S -0.05697 -0.01966 -0.01966 -0.01966 0.00000 25 3S -0.18778 -0.48232 -0.48232 -0.48232 0.00000 26 4PX 0.06742 -0.07367 -0.07367 0.00156 0.10516 27 4PY 0.06742 0.00156 -0.07367 -0.07367 0.02810 28 4PZ -0.06025 -0.07367 0.00156 -0.07367 -0.13326 29 5PX 0.04584 -0.01250 -0.01250 0.13306 0.12657 30 5PY 0.04584 0.13306 -0.01250 -0.01250 0.03383 31 5PZ -0.05705 -0.01250 0.13306 -0.01250 -0.16040 32 3 F 1S 0.02613 -0.02748 0.02748 -0.02748 0.00000 33 2S -0.05697 0.01966 -0.01966 0.01966 0.00000 34 3S -0.18778 0.48232 -0.48232 0.48232 0.00000 35 4PX -0.06742 -0.07367 0.07367 0.00156 -0.10516 36 4PY -0.06742 0.00156 0.07367 -0.07367 -0.02810 37 4PZ -0.06025 0.07367 0.00156 0.07367 -0.13326 38 5PX -0.04584 -0.01250 0.01250 0.13306 -0.12657 39 5PY -0.04584 0.13306 0.01250 -0.01250 -0.03383 40 5PZ -0.05705 0.01250 0.13306 0.01250 -0.16040 41 4 F 1S -0.02613 0.02748 -0.02748 -0.02748 0.00000 42 2S 0.05697 -0.01966 0.01966 0.01966 0.00000 43 3S 0.18778 -0.48232 0.48232 0.48232 0.00000 44 4PX 0.06742 0.07367 -0.07367 0.00156 -0.10516 45 4PY -0.06742 0.00156 0.07367 0.07367 0.02810 46 4PZ -0.06025 0.07367 0.00156 -0.07367 0.13326 47 5PX 0.04584 0.01250 -0.01250 0.13306 -0.12657 48 5PY -0.04584 0.13306 0.01250 0.01250 0.03383 49 5PZ -0.05705 0.01250 0.13306 -0.01250 0.16040 50 5 F 1S -0.02613 -0.02748 -0.02748 0.02748 0.00000 51 2S 0.05697 0.01966 0.01966 -0.01966 0.00000 52 3S 0.18778 0.48232 0.48232 -0.48232 0.00000 53 4PX -0.06742 0.07367 0.07367 0.00156 0.10516 54 4PY 0.06742 0.00156 -0.07367 0.07367 -0.02810 55 4PZ -0.06025 -0.07367 0.00156 0.07367 0.13326 56 5PX -0.04584 0.01250 0.01250 0.13306 0.12657 57 5PY 0.04584 0.13306 -0.01250 0.01250 -0.03383 58 5PZ -0.05705 -0.01250 0.13306 0.01250 0.16040 41 42 43 44 45 (E)--V (A1)--V (T1)--V (T1)--V (T1)--V EIGENVALUES -- 0.28758 0.44052 0.84033 0.84033 0.84033 1 1 Ti 1S 0.00000 0.46610 0.00000 0.00000 0.00000 2 2S 0.00000 1.11502 0.00000 0.00000 0.00000 3 3S 0.00000 -1.02673 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 -0.12627 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 -0.37822 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.42281 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 1.26649 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.00000 0.01568 0.00000 0.00000 0.00000 24 2S 0.00000 -0.10812 0.00000 0.00000 0.00000 25 3S 0.00000 0.03190 0.00000 0.00000 0.00000 26 4PX -0.09317 0.21180 -0.30962 -0.30962 0.00000 27 4PY 0.13765 0.21180 0.00000 0.30962 -0.30962 28 4PZ -0.04449 0.21180 0.30962 0.00000 0.30962 29 5PX -0.11214 -0.16575 0.41003 0.41003 0.00000 30 5PY 0.16568 -0.16575 0.00000 -0.41003 0.41003 31 5PZ -0.05355 -0.16575 -0.41003 0.00000 -0.41003 32 3 F 1S 0.00000 0.01568 0.00000 0.00000 0.00000 33 2S 0.00000 -0.10812 0.00000 0.00000 0.00000 34 3S 0.00000 0.03190 0.00000 0.00000 0.00000 35 4PX 0.09317 -0.21180 -0.30962 0.30962 0.00000 36 4PY -0.13765 -0.21180 0.00000 -0.30962 -0.30962 37 4PZ -0.04449 0.21180 -0.30962 0.00000 -0.30962 38 5PX 0.11214 0.16575 0.41003 -0.41003 0.00000 39 5PY -0.16568 0.16575 0.00000 0.41003 0.41003 40 5PZ -0.05355 -0.16575 0.41003 0.00000 0.41003 41 4 F 1S 0.00000 0.01568 0.00000 0.00000 0.00000 42 2S 0.00000 -0.10812 0.00000 0.00000 0.00000 43 3S 0.00000 0.03190 0.00000 0.00000 0.00000 44 4PX 0.09317 -0.21180 0.30962 -0.30962 0.00000 45 4PY 0.13765 0.21180 0.00000 -0.30962 0.30962 46 4PZ 0.04449 -0.21180 -0.30962 0.00000 0.30962 47 5PX 0.11214 0.16575 -0.41003 0.41003 0.00000 48 5PY 0.16568 -0.16575 0.00000 0.41003 -0.41003 49 5PZ 0.05355 0.16575 0.41003 0.00000 -0.41003 50 5 F 1S 0.00000 0.01568 0.00000 0.00000 0.00000 51 2S 0.00000 -0.10812 0.00000 0.00000 0.00000 52 3S 0.00000 0.03190 0.00000 0.00000 0.00000 53 4PX -0.09317 0.21180 0.30962 0.30962 0.00000 54 4PY -0.13765 -0.21180 0.00000 0.30962 0.30962 55 4PZ 0.04449 -0.21180 0.30962 0.00000 -0.30962 56 5PX -0.11214 -0.16575 -0.41003 -0.41003 0.00000 57 5PY -0.16568 0.16575 0.00000 -0.41003 -0.41003 58 5PZ 0.05355 0.16575 -0.41003 0.00000 0.41003 46 47 48 49 50 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V EIGENVALUES -- 0.85044 0.85044 0.85044 1.00450 1.00450 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 -0.28364 0.15113 0.00000 5 4PY 0.00000 -0.28364 0.00000 0.00000 0.00000 6 4PZ -0.28364 0.00000 0.00000 0.00000 0.15113 7 5PX 0.00000 0.00000 -0.31524 -0.55118 0.00000 8 5PY 0.00000 -0.31524 0.00000 0.00000 0.00000 9 5PZ -0.31524 0.00000 0.00000 0.00000 -0.55118 10 6PX 0.00000 0.00000 0.17767 0.08962 0.00000 11 6PY 0.00000 0.17767 0.00000 0.00000 0.00000 12 6PZ 0.17767 0.00000 0.00000 0.00000 0.08962 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 -0.12707 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 -0.12707 0.14137 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 -0.12707 0.00000 0.00000 0.00000 0.14137 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.61066 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.61066 0.28815 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.61066 0.00000 0.00000 0.00000 0.28815 23 2 F 1S 0.00424 0.00424 0.00424 -0.00416 -0.00416 24 2S -0.03085 -0.03085 -0.03085 0.04519 0.04519 25 3S -0.06452 -0.06452 -0.06452 -0.05069 -0.05069 26 4PX 0.30297 0.30297 0.01631 -0.43974 0.00662 27 4PY 0.30297 0.01631 0.30297 0.00662 0.00662 28 4PZ 0.01631 0.30297 0.30297 0.00662 -0.43974 29 5PX -0.46147 -0.46147 0.04929 0.72713 -0.02150 30 5PY -0.46147 0.04929 -0.46147 -0.02150 -0.02150 31 5PZ 0.04929 -0.46147 -0.46147 -0.02150 0.72713 32 3 F 1S 0.00424 -0.00424 -0.00424 0.00416 -0.00416 33 2S -0.03085 0.03085 0.03085 -0.04519 0.04519 34 3S -0.06452 0.06452 0.06452 0.05069 -0.05069 35 4PX -0.30297 0.30297 0.01631 -0.43974 -0.00662 36 4PY -0.30297 0.01631 0.30297 0.00662 -0.00662 37 4PZ 0.01631 -0.30297 -0.30297 -0.00662 -0.43974 38 5PX 0.46147 -0.46147 0.04929 0.72713 0.02150 39 5PY 0.46147 0.04929 -0.46147 -0.02150 0.02150 40 5PZ 0.04929 0.46147 0.46147 0.02150 0.72713 41 4 F 1S -0.00424 0.00424 -0.00424 0.00416 0.00416 42 2S 0.03085 -0.03085 0.03085 -0.04519 -0.04519 43 3S 0.06452 -0.06452 0.06452 0.05069 0.05069 44 4PX 0.30297 -0.30297 0.01631 -0.43974 0.00662 45 4PY -0.30297 0.01631 -0.30297 -0.00662 -0.00662 46 4PZ 0.01631 -0.30297 0.30297 0.00662 -0.43974 47 5PX -0.46147 0.46147 0.04929 0.72713 -0.02150 48 5PY 0.46147 0.04929 0.46147 0.02150 0.02150 49 5PZ 0.04929 0.46147 -0.46147 -0.02150 0.72713 50 5 F 1S -0.00424 -0.00424 0.00424 -0.00416 0.00416 51 2S 0.03085 0.03085 -0.03085 0.04519 -0.04519 52 3S 0.06452 0.06452 -0.06452 -0.05069 0.05069 53 4PX -0.30297 -0.30297 0.01631 -0.43974 -0.00662 54 4PY 0.30297 0.01631 -0.30297 -0.00662 0.00662 55 4PZ 0.01631 0.30297 -0.30297 -0.00662 -0.43974 56 5PX 0.46147 0.46147 0.04929 0.72713 0.02150 57 5PY -0.46147 0.04929 0.46147 0.02150 -0.02150 58 5PZ 0.04929 -0.46147 0.46147 0.02150 0.72713 51 52 53 54 55 (T2)--V (E)--V (E)--V (A1)--V (T2)--V EIGENVALUES -- 1.00450 1.13223 1.13223 1.39539 1.65470 1 1 Ti 1S 0.00000 0.00000 0.00000 -0.61413 0.00000 2 2S 0.00000 0.00000 0.00000 -0.66100 0.00000 3 3S 0.00000 0.00000 0.00000 0.93031 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.13711 5 4PY 0.15113 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.85432 8 5PY -0.55118 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.25883 11 6PY 0.08962 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.01395 0.00477 0.00000 0.00000 14 7D+1 0.14137 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 -0.08824 16 7D+2 0.00000 -0.00477 0.01395 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 1.25053 0.42761 0.00000 0.00000 19 8D+1 0.28815 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 -0.58243 21 8D+2 0.00000 -0.42761 1.25053 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S -0.00416 0.00000 0.00000 -0.06548 0.06766 24 2S 0.04519 0.00000 0.00000 0.69689 -0.89261 25 3S -0.05069 0.00000 0.00000 -0.71764 1.21387 26 4PX 0.00662 -0.26575 0.23201 0.09569 -0.01610 27 4PY -0.43974 -0.06805 -0.34615 0.09569 -0.00924 28 4PZ 0.00662 0.33380 0.11414 0.09569 -0.00924 29 5PX -0.02150 0.59393 -0.51853 -0.16911 -0.01353 30 5PY 0.72713 0.15209 0.77362 -0.16911 -0.00836 31 5PZ -0.02150 -0.74602 -0.25510 -0.16911 -0.00836 32 3 F 1S 0.00416 0.00000 0.00000 -0.06548 -0.06766 33 2S -0.04519 0.00000 0.00000 0.69689 0.89261 34 3S 0.05069 0.00000 0.00000 -0.71764 -1.21387 35 4PX 0.00662 0.26575 -0.23201 -0.09569 -0.01610 36 4PY -0.43974 0.06805 0.34615 -0.09569 -0.00924 37 4PZ -0.00662 0.33380 0.11414 0.09569 0.00924 38 5PX -0.02150 -0.59393 0.51853 0.16911 -0.01353 39 5PY 0.72713 -0.15209 -0.77362 0.16911 -0.00836 40 5PZ 0.02150 -0.74602 -0.25510 -0.16911 0.00836 41 4 F 1S -0.00416 0.00000 0.00000 -0.06548 -0.06766 42 2S 0.04519 0.00000 0.00000 0.69689 0.89261 43 3S -0.05069 0.00000 0.00000 -0.71764 -1.21387 44 4PX -0.00662 0.26575 -0.23201 -0.09569 -0.01610 45 4PY -0.43974 -0.06805 -0.34615 0.09569 0.00924 46 4PZ -0.00662 -0.33380 -0.11414 -0.09569 -0.00924 47 5PX 0.02150 -0.59393 0.51853 0.16911 -0.01353 48 5PY 0.72713 0.15209 0.77362 -0.16911 0.00836 49 5PZ 0.02150 0.74602 0.25510 0.16911 -0.00836 50 5 F 1S 0.00416 0.00000 0.00000 -0.06548 0.06766 51 2S -0.04519 0.00000 0.00000 0.69689 -0.89261 52 3S 0.05069 0.00000 0.00000 -0.71764 1.21387 53 4PX -0.00662 -0.26575 0.23201 0.09569 -0.01610 54 4PY -0.43974 0.06805 0.34615 -0.09569 0.00924 55 4PZ 0.00662 -0.33380 -0.11414 -0.09569 0.00924 56 5PX 0.02150 0.59393 -0.51853 -0.16911 -0.01353 57 5PY 0.72713 -0.15209 -0.77362 0.16911 0.00836 58 5PZ -0.02150 0.74602 0.25510 0.16911 0.00836 56 57 58 (T2)--V (T2)--V (A1)--V EIGENVALUES -- 1.65470 1.65470 3.56788 1 1 Ti 1S 0.00000 0.00000 2.83414 2 2S 0.00000 0.00000 3.37857 3 3S 0.00000 0.00000 -1.71812 4 4PX 0.00000 0.00000 0.00000 5 4PY -0.13711 0.00000 0.00000 6 4PZ 0.00000 -0.13711 0.00000 7 5PX 0.00000 0.00000 0.00000 8 5PY -0.85432 0.00000 0.00000 9 5PZ 0.00000 -0.85432 0.00000 10 6PX 0.00000 0.00000 0.00000 11 6PY 0.25883 0.00000 0.00000 12 6PZ 0.00000 0.25883 0.00000 13 7D 0 0.00000 0.00000 0.00000 14 7D+1 -0.08824 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 17 7D-2 0.00000 -0.08824 0.00000 18 8D 0 0.00000 0.00000 0.00000 19 8D+1 -0.58243 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 22 8D-2 0.00000 -0.58243 0.00000 23 2 F 1S 0.06766 0.06766 -0.02317 24 2S -0.89261 -0.89261 0.61120 25 3S 1.21387 1.21387 -1.12284 26 4PX -0.00924 -0.00924 -0.12562 27 4PY -0.01610 -0.00924 -0.12562 28 4PZ -0.00924 -0.01610 -0.12562 29 5PX -0.00836 -0.00836 0.43092 30 5PY -0.01353 -0.00836 0.43092 31 5PZ -0.00836 -0.01353 0.43092 32 3 F 1S -0.06766 0.06766 -0.02317 33 2S 0.89261 -0.89261 0.61120 34 3S -1.21387 1.21387 -1.12284 35 4PX -0.00924 0.00924 0.12562 36 4PY -0.01610 0.00924 0.12562 37 4PZ 0.00924 -0.01610 -0.12562 38 5PX -0.00836 0.00836 -0.43092 39 5PY -0.01353 0.00836 -0.43092 40 5PZ 0.00836 -0.01353 0.43092 41 4 F 1S 0.06766 -0.06766 -0.02317 42 2S -0.89261 0.89261 0.61120 43 3S 1.21387 -1.21387 -1.12284 44 4PX 0.00924 -0.00924 0.12562 45 4PY -0.01610 0.00924 -0.12562 46 4PZ 0.00924 -0.01610 0.12562 47 5PX 0.00836 -0.00836 -0.43092 48 5PY -0.01353 0.00836 0.43092 49 5PZ 0.00836 -0.01353 -0.43092 50 5 F 1S -0.06766 -0.06766 -0.02317 51 2S 0.89261 0.89261 0.61120 52 3S -1.21387 -1.21387 -1.12284 53 4PX 0.00924 0.00924 -0.12562 54 4PY -0.01610 -0.00924 0.12562 55 4PZ -0.00924 -0.01610 0.12562 56 5PX 0.00836 0.00836 0.43092 57 5PY -0.01353 -0.00836 -0.43092 58 5PZ -0.00836 -0.01353 -0.43092 DENSITY MATRIX. 1 2 3 4 5 1 1 Ti 1S 2.01033 2 2S -0.07131 0.13052 3 3S 0.02718 -0.06728 0.03596 4 4PX 0.00000 0.00000 0.00000 2.10508 5 4PY 0.00000 0.00000 0.00000 0.00000 2.10508 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.02210 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.02210 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00662 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00662 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 -0.08370 15 7D-1 0.00000 0.00000 0.00000 -0.08370 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.01173 20 8D-1 0.00000 0.00000 0.00000 0.01173 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.01716 -0.00639 -0.00257 0.01950 0.01950 24 2S -0.03396 0.01429 0.00646 -0.03613 -0.03613 25 3S -0.03665 0.00960 0.00794 -0.06591 -0.06591 26 4PX 0.02483 -0.10669 0.05685 -0.00775 0.07834 27 4PY 0.02483 -0.10669 0.05685 0.07834 -0.00775 28 4PZ 0.02483 -0.10669 0.05685 0.07834 0.07834 29 5PX 0.01895 -0.04917 0.02618 0.01151 0.05652 30 5PY 0.01895 -0.04917 0.02618 0.05652 0.01151 31 5PZ 0.01895 -0.04917 0.02618 0.05652 0.05652 32 3 F 1S 0.01716 -0.00639 -0.00257 -0.01950 -0.01950 33 2S -0.03396 0.01429 0.00646 0.03613 0.03613 34 3S -0.03665 0.00960 0.00794 0.06591 0.06591 35 4PX -0.02483 0.10669 -0.05685 -0.00775 0.07834 36 4PY -0.02483 0.10669 -0.05685 0.07834 -0.00775 37 4PZ 0.02483 -0.10669 0.05685 -0.07834 -0.07834 38 5PX -0.01895 0.04917 -0.02618 0.01151 0.05652 39 5PY -0.01895 0.04917 -0.02618 0.05652 0.01151 40 5PZ 0.01895 -0.04917 0.02618 -0.05652 -0.05652 41 4 F 1S 0.01716 -0.00639 -0.00257 -0.01950 0.01950 42 2S -0.03396 0.01429 0.00646 0.03613 -0.03613 43 3S -0.03665 0.00960 0.00794 0.06591 -0.06591 44 4PX -0.02483 0.10669 -0.05685 -0.00775 -0.07834 45 4PY 0.02483 -0.10669 0.05685 -0.07834 -0.00775 46 4PZ -0.02483 0.10669 -0.05685 0.07834 -0.07834 47 5PX -0.01895 0.04917 -0.02618 0.01151 -0.05652 48 5PY 0.01895 -0.04917 0.02618 -0.05652 0.01151 49 5PZ -0.01895 0.04917 -0.02618 0.05652 -0.05652 50 5 F 1S 0.01716 -0.00639 -0.00257 0.01950 -0.01950 51 2S -0.03396 0.01429 0.00646 -0.03613 0.03613 52 3S -0.03665 0.00960 0.00794 -0.06591 0.06591 53 4PX 0.02483 -0.10669 0.05685 -0.00775 -0.07834 54 4PY -0.02483 0.10669 -0.05685 -0.07834 -0.00775 55 4PZ -0.02483 0.10669 -0.05685 -0.07834 0.07834 56 5PX 0.01895 -0.04917 0.02618 0.01151 -0.05652 57 5PY -0.01895 0.04917 -0.02618 -0.05652 0.01151 58 5PZ -0.01895 0.04917 -0.02618 -0.05652 0.05652 6 7 8 9 10 6 4PZ 2.10508 7 5PX 0.00000 0.02015 8 5PY 0.00000 0.00000 0.02015 9 5PZ -0.02210 0.00000 0.00000 0.02015 10 6PX 0.00000 -0.00375 0.00000 0.00000 0.00086 11 6PY 0.00000 0.00000 -0.00375 0.00000 0.00000 12 6PZ 0.00662 0.00000 0.00000 -0.00375 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 -0.04135 0.00000 0.00000 15 7D-1 0.00000 -0.04135 0.00000 0.00000 0.00287 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 -0.08370 0.00000 0.00000 -0.04135 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 -0.01162 0.00000 0.00000 20 8D-1 0.00000 -0.01162 0.00000 0.00000 0.00263 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.01173 0.00000 0.00000 -0.01162 0.00000 23 2 F 1S 0.01950 -0.00607 -0.00607 -0.00607 0.00039 24 2S -0.03613 0.01393 0.01393 0.01393 -0.00106 25 3S -0.06591 0.01668 0.01668 0.01668 -0.00195 26 4PX 0.07834 0.06116 -0.02185 -0.02185 -0.00951 27 4PY 0.07834 -0.02185 0.06116 -0.02185 0.00820 28 4PZ -0.00775 -0.02185 -0.02185 0.06116 0.00820 29 5PX 0.05652 0.02581 -0.01233 -0.01233 -0.00395 30 5PY 0.05652 -0.01233 0.02581 -0.01233 0.00426 31 5PZ 0.01151 -0.01233 -0.01233 0.02581 0.00426 32 3 F 1S 0.01950 0.00607 0.00607 -0.00607 -0.00039 33 2S -0.03613 -0.01393 -0.01393 0.01393 0.00106 34 3S -0.06591 -0.01668 -0.01668 0.01668 0.00195 35 4PX -0.07834 0.06116 -0.02185 0.02185 -0.00951 36 4PY -0.07834 -0.02185 0.06116 0.02185 0.00820 37 4PZ -0.00775 0.02185 0.02185 0.06116 -0.00820 38 5PX -0.05652 0.02581 -0.01233 0.01233 -0.00395 39 5PY -0.05652 -0.01233 0.02581 0.01233 0.00426 40 5PZ 0.01151 0.01233 0.01233 0.02581 -0.00426 41 4 F 1S -0.01950 0.00607 -0.00607 0.00607 -0.00039 42 2S 0.03613 -0.01393 0.01393 -0.01393 0.00106 43 3S 0.06591 -0.01668 0.01668 -0.01668 0.00195 44 4PX 0.07834 0.06116 0.02185 -0.02185 -0.00951 45 4PY -0.07834 0.02185 0.06116 0.02185 -0.00820 46 4PZ -0.00775 -0.02185 0.02185 0.06116 0.00820 47 5PX 0.05652 0.02581 0.01233 -0.01233 -0.00395 48 5PY -0.05652 0.01233 0.02581 0.01233 -0.00426 49 5PZ 0.01151 -0.01233 0.01233 0.02581 0.00426 50 5 F 1S -0.01950 -0.00607 0.00607 0.00607 0.00039 51 2S 0.03613 0.01393 -0.01393 -0.01393 -0.00106 52 3S 0.06591 0.01668 -0.01668 -0.01668 -0.00195 53 4PX -0.07834 0.06116 0.02185 0.02185 -0.00951 54 4PY 0.07834 0.02185 0.06116 -0.02185 -0.00820 55 4PZ -0.00775 0.02185 -0.02185 0.06116 -0.00820 56 5PX -0.05652 0.02581 0.01233 0.01233 -0.00395 57 5PY 0.05652 0.01233 0.02581 -0.01233 -0.00426 58 5PZ 0.01151 0.01233 -0.01233 0.02581 -0.00426 11 12 13 14 15 11 6PY 0.00086 12 6PZ 0.00000 0.00086 13 7D 0 0.00000 0.00000 0.17531 14 7D+1 0.00287 0.00000 0.00000 0.28458 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.28458 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00287 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.06453 0.00000 0.00000 19 8D+1 0.00263 0.00000 0.00000 0.01483 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.01483 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00263 0.00000 0.00000 0.00000 23 2 F 1S 0.00039 0.00039 0.00000 -0.00412 -0.00412 24 2S -0.00106 -0.00106 0.00000 0.00609 0.00609 25 3S -0.00195 -0.00195 0.00000 0.00703 0.00703 26 4PX 0.00820 0.00820 -0.08173 -0.09255 -0.21896 27 4PY -0.00951 0.00820 -0.08173 -0.21896 -0.09255 28 4PZ 0.00820 -0.00951 0.16347 -0.09255 -0.09255 29 5PX 0.00426 0.00426 -0.03398 -0.04018 -0.09562 30 5PY -0.00395 0.00426 -0.03398 -0.09562 -0.04018 31 5PZ 0.00426 -0.00395 0.06797 -0.04018 -0.04018 32 3 F 1S -0.00039 0.00039 0.00000 0.00412 0.00412 33 2S 0.00106 -0.00106 0.00000 -0.00609 -0.00609 34 3S 0.00195 -0.00195 0.00000 -0.00703 -0.00703 35 4PX 0.00820 -0.00820 0.08173 -0.09255 -0.21896 36 4PY -0.00951 -0.00820 0.08173 -0.21896 -0.09255 37 4PZ -0.00820 -0.00951 0.16347 0.09255 0.09255 38 5PX 0.00426 -0.00426 0.03398 -0.04018 -0.09562 39 5PY -0.00395 -0.00426 0.03398 -0.09562 -0.04018 40 5PZ -0.00426 -0.00395 0.06797 0.04018 0.04018 41 4 F 1S 0.00039 -0.00039 0.00000 -0.00412 0.00412 42 2S -0.00106 0.00106 0.00000 0.00609 -0.00609 43 3S -0.00195 0.00195 0.00000 0.00703 -0.00703 44 4PX -0.00820 0.00820 0.08173 0.09255 -0.21896 45 4PY -0.00951 -0.00820 -0.08173 -0.21896 0.09255 46 4PZ -0.00820 -0.00951 -0.16347 0.09255 -0.09255 47 5PX -0.00426 0.00426 0.03398 0.04018 -0.09562 48 5PY -0.00395 -0.00426 -0.03398 -0.09562 0.04018 49 5PZ -0.00426 -0.00395 -0.06797 0.04018 -0.04018 50 5 F 1S -0.00039 -0.00039 0.00000 0.00412 -0.00412 51 2S 0.00106 0.00106 0.00000 -0.00609 0.00609 52 3S 0.00195 0.00195 0.00000 -0.00703 0.00703 53 4PX -0.00820 -0.00820 -0.08173 0.09255 -0.21896 54 4PY -0.00951 0.00820 0.08173 -0.21896 0.09255 55 4PZ 0.00820 -0.00951 -0.16347 -0.09255 0.09255 56 5PX -0.00426 -0.00426 -0.03398 0.04018 -0.09562 57 5PY -0.00395 0.00426 0.03398 -0.09562 0.04018 58 5PZ 0.00426 -0.00395 -0.06797 -0.04018 0.04018 16 17 18 19 20 16 7D+2 0.17531 17 7D-2 0.00000 0.28458 18 8D 0 0.00000 0.00000 0.02375 19 8D+1 0.00000 0.00000 0.00000 0.00868 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00868 21 8D+2 0.06453 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.01483 0.00000 0.00000 0.00000 23 2 F 1S 0.00000 -0.00412 0.00000 -0.00154 -0.00154 24 2S 0.00000 0.00609 0.00000 0.00512 0.00512 25 3S 0.00000 0.00703 0.00000 0.00189 0.00189 26 4PX 0.14157 -0.09255 -0.03008 0.02386 -0.03341 27 4PY -0.14157 -0.09255 -0.03008 -0.03341 0.02386 28 4PZ 0.00000 -0.21896 0.06017 0.02386 0.02386 29 5PX 0.05886 -0.04018 -0.01251 0.01243 -0.01406 30 5PY -0.05886 -0.04018 -0.01251 -0.01406 0.01243 31 5PZ 0.00000 -0.09562 0.02502 0.01243 0.01243 32 3 F 1S 0.00000 -0.00412 0.00000 0.00154 0.00154 33 2S 0.00000 0.00609 0.00000 -0.00512 -0.00512 34 3S 0.00000 0.00703 0.00000 -0.00189 -0.00189 35 4PX -0.14157 0.09255 0.03008 0.02386 -0.03341 36 4PY 0.14157 0.09255 0.03008 -0.03341 0.02386 37 4PZ 0.00000 -0.21896 0.06017 -0.02386 -0.02386 38 5PX -0.05886 0.04018 0.01251 0.01243 -0.01406 39 5PY 0.05886 0.04018 0.01251 -0.01406 0.01243 40 5PZ 0.00000 -0.09562 0.02502 -0.01243 -0.01243 41 4 F 1S 0.00000 0.00412 0.00000 -0.00154 0.00154 42 2S 0.00000 -0.00609 0.00000 0.00512 -0.00512 43 3S 0.00000 -0.00703 0.00000 0.00189 -0.00189 44 4PX -0.14157 -0.09255 0.03008 -0.02386 -0.03341 45 4PY -0.14157 0.09255 -0.03008 -0.03341 -0.02386 46 4PZ 0.00000 -0.21896 -0.06017 -0.02386 0.02386 47 5PX -0.05886 -0.04018 0.01251 -0.01243 -0.01406 48 5PY -0.05886 0.04018 -0.01251 -0.01406 -0.01243 49 5PZ 0.00000 -0.09562 -0.02502 -0.01243 0.01243 50 5 F 1S 0.00000 0.00412 0.00000 0.00154 -0.00154 51 2S 0.00000 -0.00609 0.00000 -0.00512 0.00512 52 3S 0.00000 -0.00703 0.00000 -0.00189 0.00189 53 4PX 0.14157 0.09255 -0.03008 -0.02386 -0.03341 54 4PY 0.14157 -0.09255 0.03008 -0.03341 -0.02386 55 4PZ 0.00000 -0.21896 -0.06017 0.02386 -0.02386 56 5PX 0.05886 0.04018 -0.01251 -0.01243 -0.01406 57 5PY 0.05886 -0.04018 0.01251 -0.01406 -0.01243 58 5PZ 0.00000 -0.09562 -0.02502 0.01243 -0.01243 21 22 23 24 25 21 8D+2 0.02375 22 8D-2 0.00000 0.00868 23 2 F 1S 0.00000 -0.00154 2.12611 24 2S 0.00000 0.00512 -0.27437 0.62014 25 3S 0.00000 0.00189 -0.26952 0.57788 0.54305 26 4PX 0.05211 0.02386 -0.00803 0.02716 0.01391 27 4PY -0.05211 0.02386 -0.00803 0.02716 0.01391 28 4PZ 0.00000 -0.03341 -0.00803 0.02716 0.01391 29 5PX 0.02167 0.01243 -0.00091 0.00899 0.00107 30 5PY -0.02167 0.01243 -0.00091 0.00899 0.00107 31 5PZ 0.00000 -0.01406 -0.00091 0.00899 0.00107 32 3 F 1S 0.00000 -0.00154 -0.00024 0.00046 0.00076 33 2S 0.00000 0.00512 0.00046 -0.00056 -0.00130 34 3S 0.00000 0.00189 0.00076 -0.00130 -0.00325 35 4PX -0.05211 -0.02386 0.00031 -0.00386 0.00099 36 4PY 0.05211 -0.02386 0.00031 -0.00386 0.00099 37 4PZ 0.00000 -0.03341 -0.00093 -0.00465 0.02869 38 5PX -0.02167 -0.01243 0.00073 -0.00321 -0.00142 39 5PY 0.02167 -0.01243 0.00073 -0.00321 -0.00142 40 5PZ 0.00000 -0.01406 -0.00084 -0.00107 0.01507 41 4 F 1S 0.00000 0.00154 -0.00024 0.00046 0.00076 42 2S 0.00000 -0.00512 0.00046 -0.00056 -0.00130 43 3S 0.00000 -0.00189 0.00076 -0.00130 -0.00325 44 4PX -0.05211 0.02386 0.00031 -0.00386 0.00099 45 4PY -0.05211 -0.02386 -0.00093 -0.00465 0.02869 46 4PZ 0.00000 -0.03341 0.00031 -0.00386 0.00099 47 5PX -0.02167 0.01243 0.00073 -0.00321 -0.00142 48 5PY -0.02167 -0.01243 -0.00084 -0.00107 0.01507 49 5PZ 0.00000 -0.01406 0.00073 -0.00321 -0.00142 50 5 F 1S 0.00000 0.00154 -0.00024 0.00046 0.00076 51 2S 0.00000 -0.00512 0.00046 -0.00056 -0.00130 52 3S 0.00000 -0.00189 0.00076 -0.00130 -0.00325 53 4PX 0.05211 -0.02386 -0.00093 -0.00465 0.02869 54 4PY 0.05211 0.02386 0.00031 -0.00386 0.00099 55 4PZ 0.00000 -0.03341 0.00031 -0.00386 0.00099 56 5PX 0.02167 -0.01243 -0.00084 -0.00107 0.01507 57 5PY 0.02167 0.01243 0.00073 -0.00321 -0.00142 58 5PZ 0.00000 -0.01406 0.00073 -0.00321 -0.00142 26 27 28 29 30 26 4PX 1.03856 27 4PY -0.01763 1.03856 28 4PZ -0.01763 -0.01763 1.03856 29 5PX 0.48121 -0.00927 -0.00927 0.22479 30 5PY -0.00927 0.48121 -0.00927 -0.00391 0.22479 31 5PZ -0.00927 -0.00927 0.48121 -0.00391 -0.00391 32 3 F 1S -0.00031 -0.00031 -0.00093 -0.00073 -0.00073 33 2S 0.00386 0.00386 -0.00465 0.00321 0.00321 34 3S -0.00099 -0.00099 0.02869 0.00142 0.00142 35 4PX -0.00953 -0.02061 -0.02627 -0.00488 -0.01602 36 4PY -0.02061 -0.00953 -0.02627 -0.01602 -0.00488 37 4PZ 0.02627 0.02627 -0.08762 0.00796 0.00796 38 5PX -0.00488 -0.01602 -0.00796 -0.00245 -0.00980 39 5PY -0.01602 -0.00488 -0.00796 -0.00980 -0.00245 40 5PZ 0.02423 0.02423 -0.07180 0.00885 0.00885 41 4 F 1S -0.00031 -0.00093 -0.00031 -0.00073 -0.00084 42 2S 0.00386 -0.00465 0.00386 0.00321 -0.00107 43 3S -0.00099 0.02869 -0.00099 0.00142 0.01507 44 4PX -0.00953 -0.02627 -0.02061 -0.00488 -0.02423 45 4PY 0.02627 -0.08762 0.02627 0.00796 -0.07180 46 4PZ -0.02061 -0.02627 -0.00953 -0.01602 -0.02423 47 5PX -0.00488 -0.00796 -0.01602 -0.00245 -0.00885 48 5PY 0.02423 -0.07180 0.02423 0.00885 -0.04799 49 5PZ -0.01602 -0.00796 -0.00488 -0.00980 -0.00885 50 5 F 1S -0.00093 -0.00031 -0.00031 -0.00084 -0.00073 51 2S -0.00465 0.00386 0.00386 -0.00107 0.00321 52 3S 0.02869 -0.00099 -0.00099 0.01507 0.00142 53 4PX -0.08762 0.02627 0.02627 -0.07180 0.00796 54 4PY -0.02627 -0.00953 -0.02061 -0.02423 -0.00488 55 4PZ -0.02627 -0.02061 -0.00953 -0.02423 -0.01602 56 5PX -0.07180 0.02423 0.02423 -0.04799 0.00885 57 5PY -0.00796 -0.00488 -0.01602 -0.00885 -0.00245 58 5PZ -0.00796 -0.01602 -0.00488 -0.00885 -0.00980 31 32 33 34 35 31 5PZ 0.22479 32 3 F 1S -0.00084 2.12611 33 2S -0.00107 -0.27437 0.62014 34 3S 0.01507 -0.26952 0.57788 0.54305 35 4PX -0.02423 0.00803 -0.02716 -0.01391 1.03856 36 4PY -0.02423 0.00803 -0.02716 -0.01391 -0.01763 37 4PZ -0.07180 -0.00803 0.02716 0.01391 0.01763 38 5PX -0.00885 0.00091 -0.00899 -0.00107 0.48121 39 5PY -0.00885 0.00091 -0.00899 -0.00107 -0.00927 40 5PZ -0.04799 -0.00091 0.00899 0.00107 0.00927 41 4 F 1S -0.00073 -0.00024 0.00046 0.00076 0.00093 42 2S 0.00321 0.00046 -0.00056 -0.00130 0.00465 43 3S 0.00142 0.00076 -0.00130 -0.00325 -0.02869 44 4PX -0.01602 0.00093 0.00465 -0.02869 -0.08762 45 4PY 0.00796 -0.00031 0.00386 -0.00099 -0.02627 46 4PZ -0.00488 0.00031 -0.00386 0.00099 0.02627 47 5PX -0.00980 0.00084 0.00107 -0.01507 -0.07180 48 5PY 0.00885 -0.00073 0.00321 0.00142 -0.00796 49 5PZ -0.00245 0.00073 -0.00321 -0.00142 0.00796 50 5 F 1S -0.00073 -0.00024 0.00046 0.00076 0.00031 51 2S 0.00321 0.00046 -0.00056 -0.00130 -0.00386 52 3S 0.00142 0.00076 -0.00130 -0.00325 0.00099 53 4PX 0.00796 -0.00031 0.00386 -0.00099 -0.00953 54 4PY -0.01602 0.00093 0.00465 -0.02869 0.02627 55 4PZ -0.00488 0.00031 -0.00386 0.00099 0.02061 56 5PX 0.00885 -0.00073 0.00321 0.00142 -0.00488 57 5PY -0.00980 0.00084 0.00107 -0.01507 0.02423 58 5PZ -0.00245 0.00073 -0.00321 -0.00142 0.01602 36 37 38 39 40 36 4PY 1.03856 37 4PZ 0.01763 1.03856 38 5PX -0.00927 0.00927 0.22479 39 5PY 0.48121 0.00927 -0.00391 0.22479 40 5PZ 0.00927 0.48121 0.00391 0.00391 0.22479 41 4 F 1S 0.00031 -0.00031 0.00084 0.00073 -0.00073 42 2S -0.00386 0.00386 0.00107 -0.00321 0.00321 43 3S 0.00099 -0.00099 -0.01507 -0.00142 0.00142 44 4PX 0.02627 -0.02627 -0.07180 0.00796 -0.00796 45 4PY -0.00953 0.02061 -0.02423 -0.00488 0.01602 46 4PZ 0.02061 -0.00953 0.02423 0.01602 -0.00488 47 5PX 0.02423 -0.02423 -0.04799 0.00885 -0.00885 48 5PY -0.00488 0.01602 -0.00885 -0.00245 0.00980 49 5PZ 0.01602 -0.00488 0.00885 0.00980 -0.00245 50 5 F 1S 0.00093 -0.00031 0.00073 0.00084 -0.00073 51 2S 0.00465 0.00386 -0.00321 0.00107 0.00321 52 3S -0.02869 -0.00099 -0.00142 -0.01507 0.00142 53 4PX -0.02627 0.02061 -0.00488 -0.02423 0.01602 54 4PY -0.08762 -0.02627 0.00796 -0.07180 -0.00796 55 4PZ 0.02627 -0.00953 0.01602 0.02423 -0.00488 56 5PX -0.00796 0.01602 -0.00245 -0.00885 0.00980 57 5PY -0.07180 -0.02423 0.00885 -0.04799 -0.00885 58 5PZ 0.00796 -0.00488 0.00980 0.00885 -0.00245 41 42 43 44 45 41 4 F 1S 2.12611 42 2S -0.27437 0.62014 43 3S -0.26952 0.57788 0.54305 44 4PX 0.00803 -0.02716 -0.01391 1.03856 45 4PY -0.00803 0.02716 0.01391 0.01763 1.03856 46 4PZ 0.00803 -0.02716 -0.01391 -0.01763 0.01763 47 5PX 0.00091 -0.00899 -0.00107 0.48121 0.00927 48 5PY -0.00091 0.00899 0.00107 0.00927 0.48121 49 5PZ 0.00091 -0.00899 -0.00107 -0.00927 0.00927 50 5 F 1S -0.00024 0.00046 0.00076 0.00031 -0.00031 51 2S 0.00046 -0.00056 -0.00130 -0.00386 0.00386 52 3S 0.00076 -0.00130 -0.00325 0.00099 -0.00099 53 4PX -0.00031 0.00386 -0.00099 -0.00953 0.02061 54 4PY 0.00031 -0.00386 0.00099 0.02061 -0.00953 55 4PZ 0.00093 0.00465 -0.02869 0.02627 -0.02627 56 5PX -0.00073 0.00321 0.00142 -0.00488 0.01602 57 5PY 0.00073 -0.00321 -0.00142 0.01602 -0.00488 58 5PZ 0.00084 0.00107 -0.01507 0.02423 -0.02423 46 47 48 49 50 46 4PZ 1.03856 47 5PX -0.00927 0.22479 48 5PY 0.00927 0.00391 0.22479 49 5PZ 0.48121 -0.00391 0.00391 0.22479 50 5 F 1S 0.00093 0.00073 -0.00073 0.00084 2.12611 51 2S 0.00465 -0.00321 0.00321 0.00107 -0.27437 52 3S -0.02869 -0.00142 0.00142 -0.01507 -0.26952 53 4PX -0.02627 -0.00488 0.01602 -0.02423 -0.00803 54 4PY 0.02627 0.01602 -0.00488 0.02423 0.00803 55 4PZ -0.08762 0.00796 -0.00796 -0.07180 0.00803 56 5PX -0.00796 -0.00245 0.00980 -0.00885 -0.00091 57 5PY 0.00796 0.00980 -0.00245 0.00885 0.00091 58 5PZ -0.07180 0.00885 -0.00885 -0.04799 0.00091 51 52 53 54 55 51 2S 0.62014 52 3S 0.57788 0.54305 53 4PX 0.02716 0.01391 1.03856 54 4PY -0.02716 -0.01391 0.01763 1.03856 55 4PZ -0.02716 -0.01391 0.01763 -0.01763 1.03856 56 5PX 0.00899 0.00107 0.48121 0.00927 0.00927 57 5PY -0.00899 -0.00107 0.00927 0.48121 -0.00927 58 5PZ -0.00899 -0.00107 0.00927 -0.00927 0.48121 56 57 58 56 5PX 0.22479 57 5PY 0.00391 0.22479 58 5PZ 0.00391 -0.00391 0.22479 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ti 1S 2.01033 2 2S 0.02719 0.13052 3 3S 0.00765 -0.04331 0.03596 4 4PX 0.00000 0.00000 0.00000 2.10508 5 4PY 0.00000 0.00000 0.00000 0.00000 2.10508 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00397 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00397 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00031 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00031 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.00002 -0.00018 -0.00006 0.00003 0.00003 24 2S -0.00044 0.00218 0.00083 -0.00067 -0.00067 25 3S -0.00282 0.00270 0.00230 -0.00459 -0.00459 26 4PX -0.00039 0.00278 -0.00075 0.00011 -0.00178 27 4PY -0.00039 0.00278 -0.00075 -0.00178 0.00011 28 4PZ -0.00039 0.00278 -0.00075 -0.00178 -0.00178 29 5PX -0.00283 0.00253 -0.00188 -0.00038 -0.00658 30 5PY -0.00283 0.00253 -0.00188 -0.00658 -0.00038 31 5PZ -0.00283 0.00253 -0.00188 -0.00658 -0.00658 32 3 F 1S 0.00002 -0.00018 -0.00006 0.00003 0.00003 33 2S -0.00044 0.00218 0.00083 -0.00067 -0.00067 34 3S -0.00282 0.00270 0.00230 -0.00459 -0.00459 35 4PX -0.00039 0.00278 -0.00075 0.00011 -0.00178 36 4PY -0.00039 0.00278 -0.00075 -0.00178 0.00011 37 4PZ -0.00039 0.00278 -0.00075 -0.00178 -0.00178 38 5PX -0.00283 0.00253 -0.00188 -0.00038 -0.00658 39 5PY -0.00283 0.00253 -0.00188 -0.00658 -0.00038 40 5PZ -0.00283 0.00253 -0.00188 -0.00658 -0.00658 41 4 F 1S 0.00002 -0.00018 -0.00006 0.00003 0.00003 42 2S -0.00044 0.00218 0.00083 -0.00067 -0.00067 43 3S -0.00282 0.00270 0.00230 -0.00459 -0.00459 44 4PX -0.00039 0.00278 -0.00075 0.00011 -0.00178 45 4PY -0.00039 0.00278 -0.00075 -0.00178 0.00011 46 4PZ -0.00039 0.00278 -0.00075 -0.00178 -0.00178 47 5PX -0.00283 0.00253 -0.00188 -0.00038 -0.00658 48 5PY -0.00283 0.00253 -0.00188 -0.00658 -0.00038 49 5PZ -0.00283 0.00253 -0.00188 -0.00658 -0.00658 50 5 F 1S 0.00002 -0.00018 -0.00006 0.00003 0.00003 51 2S -0.00044 0.00218 0.00083 -0.00067 -0.00067 52 3S -0.00282 0.00270 0.00230 -0.00459 -0.00459 53 4PX -0.00039 0.00278 -0.00075 0.00011 -0.00178 54 4PY -0.00039 0.00278 -0.00075 -0.00178 0.00011 55 4PZ -0.00039 0.00278 -0.00075 -0.00178 -0.00178 56 5PX -0.00283 0.00253 -0.00188 -0.00038 -0.00658 57 5PY -0.00283 0.00253 -0.00188 -0.00658 -0.00038 58 5PZ -0.00283 0.00253 -0.00188 -0.00658 -0.00658 6 7 8 9 10 6 4PZ 2.10508 7 5PX 0.00000 0.02015 8 5PY 0.00000 0.00000 0.02015 9 5PZ -0.00397 0.00000 0.00000 0.02015 10 6PX 0.00000 -0.00246 0.00000 0.00000 0.00086 11 6PY 0.00000 0.00000 -0.00246 0.00000 0.00000 12 6PZ 0.00031 0.00000 0.00000 -0.00246 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.00003 -0.00014 -0.00014 -0.00014 0.00000 24 2S -0.00067 0.00176 0.00176 0.00176 -0.00005 25 3S -0.00459 0.00420 0.00420 0.00420 -0.00020 26 4PX -0.00178 0.00218 0.00046 0.00046 -0.00017 27 4PY -0.00178 0.00046 0.00218 0.00046 -0.00002 28 4PZ 0.00011 0.00046 0.00046 0.00218 -0.00002 29 5PX -0.00658 0.00496 0.00115 0.00115 -0.00042 30 5PY -0.00658 0.00115 0.00496 0.00115 -0.00006 31 5PZ -0.00038 0.00115 0.00115 0.00496 -0.00006 32 3 F 1S 0.00003 -0.00014 -0.00014 -0.00014 0.00000 33 2S -0.00067 0.00176 0.00176 0.00176 -0.00005 34 3S -0.00459 0.00420 0.00420 0.00420 -0.00020 35 4PX -0.00178 0.00218 0.00046 0.00046 -0.00017 36 4PY -0.00178 0.00046 0.00218 0.00046 -0.00002 37 4PZ 0.00011 0.00046 0.00046 0.00218 -0.00002 38 5PX -0.00658 0.00496 0.00115 0.00115 -0.00042 39 5PY -0.00658 0.00115 0.00496 0.00115 -0.00006 40 5PZ -0.00038 0.00115 0.00115 0.00496 -0.00006 41 4 F 1S 0.00003 -0.00014 -0.00014 -0.00014 0.00000 42 2S -0.00067 0.00176 0.00176 0.00176 -0.00005 43 3S -0.00459 0.00420 0.00420 0.00420 -0.00020 44 4PX -0.00178 0.00218 0.00046 0.00046 -0.00017 45 4PY -0.00178 0.00046 0.00218 0.00046 -0.00002 46 4PZ 0.00011 0.00046 0.00046 0.00218 -0.00002 47 5PX -0.00658 0.00496 0.00115 0.00115 -0.00042 48 5PY -0.00658 0.00115 0.00496 0.00115 -0.00006 49 5PZ -0.00038 0.00115 0.00115 0.00496 -0.00006 50 5 F 1S 0.00003 -0.00014 -0.00014 -0.00014 0.00000 51 2S -0.00067 0.00176 0.00176 0.00176 -0.00005 52 3S -0.00459 0.00420 0.00420 0.00420 -0.00020 53 4PX -0.00178 0.00218 0.00046 0.00046 -0.00017 54 4PY -0.00178 0.00046 0.00218 0.00046 -0.00002 55 4PZ 0.00011 0.00046 0.00046 0.00218 -0.00002 56 5PX -0.00658 0.00496 0.00115 0.00115 -0.00042 57 5PY -0.00658 0.00115 0.00496 0.00115 -0.00006 58 5PZ -0.00038 0.00115 0.00115 0.00496 -0.00006 11 12 13 14 15 11 6PY 0.00086 12 6PZ 0.00000 0.00086 13 7D 0 0.00000 0.00000 0.17531 14 7D+1 0.00000 0.00000 0.00000 0.28458 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.28458 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.01969 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00452 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00452 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.00000 0.00000 0.00000 -0.00002 -0.00002 24 2S -0.00005 -0.00005 0.00000 0.00027 0.00027 25 3S -0.00020 -0.00020 0.00000 0.00062 0.00062 26 4PX -0.00002 -0.00002 0.00094 0.00277 0.01093 27 4PY -0.00017 -0.00002 0.00094 0.01093 0.00277 28 4PZ -0.00002 -0.00017 0.00377 0.00277 0.00277 29 5PX -0.00006 -0.00006 0.00170 0.00118 0.01108 30 5PY -0.00042 -0.00006 0.00170 0.01108 0.00118 31 5PZ -0.00006 -0.00042 0.00679 0.00118 0.00118 32 3 F 1S 0.00000 0.00000 0.00000 -0.00002 -0.00002 33 2S -0.00005 -0.00005 0.00000 0.00027 0.00027 34 3S -0.00020 -0.00020 0.00000 0.00062 0.00062 35 4PX -0.00002 -0.00002 0.00094 0.00277 0.01093 36 4PY -0.00017 -0.00002 0.00094 0.01093 0.00277 37 4PZ -0.00002 -0.00017 0.00377 0.00277 0.00277 38 5PX -0.00006 -0.00006 0.00170 0.00118 0.01108 39 5PY -0.00042 -0.00006 0.00170 0.01108 0.00118 40 5PZ -0.00006 -0.00042 0.00679 0.00118 0.00118 41 4 F 1S 0.00000 0.00000 0.00000 -0.00002 -0.00002 42 2S -0.00005 -0.00005 0.00000 0.00027 0.00027 43 3S -0.00020 -0.00020 0.00000 0.00062 0.00062 44 4PX -0.00002 -0.00002 0.00094 0.00277 0.01093 45 4PY -0.00017 -0.00002 0.00094 0.01093 0.00277 46 4PZ -0.00002 -0.00017 0.00377 0.00277 0.00277 47 5PX -0.00006 -0.00006 0.00170 0.00118 0.01108 48 5PY -0.00042 -0.00006 0.00170 0.01108 0.00118 49 5PZ -0.00006 -0.00042 0.00679 0.00118 0.00118 50 5 F 1S 0.00000 0.00000 0.00000 -0.00002 -0.00002 51 2S -0.00005 -0.00005 0.00000 0.00027 0.00027 52 3S -0.00020 -0.00020 0.00000 0.00062 0.00062 53 4PX -0.00002 -0.00002 0.00094 0.00277 0.01093 54 4PY -0.00017 -0.00002 0.00094 0.01093 0.00277 55 4PZ -0.00002 -0.00017 0.00377 0.00277 0.00277 56 5PX -0.00006 -0.00006 0.00170 0.00118 0.01108 57 5PY -0.00042 -0.00006 0.00170 0.01108 0.00118 58 5PZ -0.00006 -0.00042 0.00679 0.00118 0.00118 16 17 18 19 20 16 7D+2 0.17531 17 7D-2 0.00000 0.28458 18 8D 0 0.00000 0.00000 0.02375 19 8D+1 0.00000 0.00000 0.00000 0.00868 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00868 21 8D+2 0.01969 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00452 0.00000 0.00000 0.00000 23 2 F 1S 0.00000 -0.00002 0.00000 -0.00006 -0.00006 24 2S 0.00000 0.00027 0.00000 0.00098 0.00098 25 3S 0.00000 0.00062 0.00000 0.00056 0.00056 26 4PX 0.00282 0.00277 0.00148 0.00047 0.00219 27 4PY 0.00282 0.00277 0.00148 0.00219 0.00047 28 4PZ 0.00000 0.01093 0.00591 0.00047 0.00047 29 5PX 0.00510 0.00118 0.00215 0.00148 0.00252 30 5PY 0.00510 0.00118 0.00215 0.00252 0.00148 31 5PZ 0.00000 0.01108 0.00862 0.00148 0.00148 32 3 F 1S 0.00000 -0.00002 0.00000 -0.00006 -0.00006 33 2S 0.00000 0.00027 0.00000 0.00098 0.00098 34 3S 0.00000 0.00062 0.00000 0.00056 0.00056 35 4PX 0.00282 0.00277 0.00148 0.00047 0.00219 36 4PY 0.00282 0.00277 0.00148 0.00219 0.00047 37 4PZ 0.00000 0.01093 0.00591 0.00047 0.00047 38 5PX 0.00510 0.00118 0.00215 0.00148 0.00252 39 5PY 0.00510 0.00118 0.00215 0.00252 0.00148 40 5PZ 0.00000 0.01108 0.00862 0.00148 0.00148 41 4 F 1S 0.00000 -0.00002 0.00000 -0.00006 -0.00006 42 2S 0.00000 0.00027 0.00000 0.00098 0.00098 43 3S 0.00000 0.00062 0.00000 0.00056 0.00056 44 4PX 0.00282 0.00277 0.00148 0.00047 0.00219 45 4PY 0.00282 0.00277 0.00148 0.00219 0.00047 46 4PZ 0.00000 0.01093 0.00591 0.00047 0.00047 47 5PX 0.00510 0.00118 0.00215 0.00148 0.00252 48 5PY 0.00510 0.00118 0.00215 0.00252 0.00148 49 5PZ 0.00000 0.01108 0.00862 0.00148 0.00148 50 5 F 1S 0.00000 -0.00002 0.00000 -0.00006 -0.00006 51 2S 0.00000 0.00027 0.00000 0.00098 0.00098 52 3S 0.00000 0.00062 0.00000 0.00056 0.00056 53 4PX 0.00282 0.00277 0.00148 0.00047 0.00219 54 4PY 0.00282 0.00277 0.00148 0.00219 0.00047 55 4PZ 0.00000 0.01093 0.00591 0.00047 0.00047 56 5PX 0.00510 0.00118 0.00215 0.00148 0.00252 57 5PY 0.00510 0.00118 0.00215 0.00252 0.00148 58 5PZ 0.00000 0.01108 0.00862 0.00148 0.00148 21 22 23 24 25 21 8D+2 0.02375 22 8D-2 0.00000 0.00868 23 2 F 1S 0.00000 -0.00006 2.12611 24 2S 0.00000 0.00098 -0.07658 0.62014 25 3S 0.00000 0.00056 -0.04935 0.45560 0.54305 26 4PX 0.00444 0.00047 0.00000 0.00000 0.00000 27 4PY 0.00444 0.00047 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00219 0.00000 0.00000 0.00000 29 5PX 0.00646 0.00148 0.00000 0.00000 0.00000 30 5PY 0.00646 0.00148 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00252 0.00000 0.00000 0.00000 32 3 F 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 33 2S 0.00000 0.00098 0.00000 0.00000 0.00000 34 3S 0.00000 0.00056 0.00000 0.00000 -0.00002 35 4PX 0.00444 0.00047 0.00000 0.00000 0.00000 36 4PY 0.00444 0.00047 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00219 0.00000 0.00000 0.00000 38 5PX 0.00646 0.00148 0.00000 -0.00001 -0.00003 39 5PY 0.00646 0.00148 0.00000 -0.00001 -0.00003 40 5PZ 0.00000 0.00252 0.00000 0.00000 0.00000 41 4 F 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 42 2S 0.00000 0.00098 0.00000 0.00000 0.00000 43 3S 0.00000 0.00056 0.00000 0.00000 -0.00002 44 4PX 0.00444 0.00047 0.00000 0.00000 0.00000 45 4PY 0.00444 0.00047 0.00000 0.00000 0.00000 46 4PZ 0.00000 0.00219 0.00000 0.00000 0.00000 47 5PX 0.00646 0.00148 0.00000 -0.00001 -0.00003 48 5PY 0.00646 0.00148 0.00000 0.00000 0.00000 49 5PZ 0.00000 0.00252 0.00000 -0.00001 -0.00003 50 5 F 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 51 2S 0.00000 0.00098 0.00000 0.00000 0.00000 52 3S 0.00000 0.00056 0.00000 0.00000 -0.00002 53 4PX 0.00444 0.00047 0.00000 0.00000 0.00000 54 4PY 0.00444 0.00047 0.00000 0.00000 0.00000 55 4PZ 0.00000 0.00219 0.00000 0.00000 0.00000 56 5PX 0.00646 0.00148 0.00000 0.00000 0.00000 57 5PY 0.00646 0.00148 0.00000 -0.00001 -0.00003 58 5PZ 0.00000 0.00252 0.00000 -0.00001 -0.00003 26 27 28 29 30 26 4PX 1.03856 27 4PY 0.00000 1.03856 28 4PZ 0.00000 0.00000 1.03856 29 5PX 0.23793 0.00000 0.00000 0.22479 30 5PY 0.00000 0.23793 0.00000 0.00000 0.22479 31 5PZ 0.00000 0.00000 0.23793 0.00000 0.00000 32 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 34 3S 0.00000 0.00000 0.00000 -0.00003 -0.00003 35 4PX 0.00000 0.00000 0.00000 0.00002 0.00008 36 4PY 0.00000 0.00000 0.00000 0.00008 0.00002 37 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00002 0.00008 0.00000 0.00013 0.00070 39 5PY 0.00008 0.00002 0.00000 0.00070 0.00013 40 5PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 41 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 43 3S 0.00000 0.00000 0.00000 -0.00003 0.00000 44 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 45 4PY 0.00000 0.00000 0.00000 0.00000 -0.00006 46 4PZ 0.00000 0.00000 0.00000 0.00008 0.00000 47 5PX 0.00002 0.00000 0.00008 0.00013 0.00000 48 5PY 0.00000 -0.00006 0.00000 0.00000 -0.00085 49 5PZ 0.00008 0.00000 0.00002 0.00070 0.00000 50 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 52 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 53 4PX 0.00000 0.00000 0.00000 -0.00006 0.00000 54 4PY 0.00000 0.00000 0.00000 0.00000 0.00002 55 4PZ 0.00000 0.00000 0.00000 0.00000 0.00008 56 5PX -0.00006 0.00000 0.00000 -0.00085 0.00000 57 5PY 0.00000 0.00002 0.00008 0.00000 0.00013 58 5PZ 0.00000 0.00008 0.00002 0.00000 0.00070 31 32 33 34 35 31 5PZ 0.22479 32 3 F 1S 0.00000 2.12611 33 2S 0.00000 -0.07658 0.62014 34 3S 0.00000 -0.04935 0.45560 0.54305 35 4PX 0.00000 0.00000 0.00000 0.00000 1.03856 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ -0.00006 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00000 0.00000 0.00000 0.00000 0.23793 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00085 0.00000 0.00000 0.00000 0.00000 41 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S -0.00001 0.00000 0.00000 0.00000 0.00000 43 3S -0.00003 0.00000 0.00000 -0.00002 0.00000 44 4PX 0.00008 0.00000 0.00000 0.00000 0.00000 45 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 47 5PX 0.00070 0.00000 0.00000 0.00000 -0.00006 48 5PY 0.00000 0.00000 -0.00001 -0.00003 0.00000 49 5PZ 0.00013 0.00000 -0.00001 -0.00003 0.00000 50 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00001 0.00000 0.00000 0.00000 0.00000 52 3S -0.00003 0.00000 0.00000 -0.00002 0.00000 53 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 4PY 0.00008 0.00000 0.00000 0.00000 0.00000 55 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 56 5PX 0.00000 0.00000 -0.00001 -0.00003 0.00002 57 5PY 0.00070 0.00000 0.00000 0.00000 0.00000 58 5PZ 0.00013 0.00000 -0.00001 -0.00003 0.00008 36 37 38 39 40 36 4PY 1.03856 37 4PZ 0.00000 1.03856 38 5PX 0.00000 0.00000 0.22479 39 5PY 0.23793 0.00000 0.00000 0.22479 40 5PZ 0.00000 0.23793 0.00000 0.00000 0.22479 41 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 43 3S 0.00000 0.00000 0.00000 -0.00003 -0.00003 44 4PX 0.00000 0.00000 -0.00006 0.00000 0.00000 45 4PY 0.00000 0.00000 0.00000 0.00002 0.00008 46 4PZ 0.00000 0.00000 0.00000 0.00008 0.00002 47 5PX 0.00000 0.00000 -0.00085 0.00000 0.00000 48 5PY 0.00002 0.00008 0.00000 0.00013 0.00070 49 5PZ 0.00008 0.00002 0.00000 0.00070 0.00013 50 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 52 3S 0.00000 0.00000 -0.00003 0.00000 -0.00003 53 4PX 0.00000 0.00000 0.00002 0.00000 0.00008 54 4PY 0.00000 0.00000 0.00000 -0.00006 0.00000 55 4PZ 0.00000 0.00000 0.00008 0.00000 0.00002 56 5PX 0.00000 0.00008 0.00013 0.00000 0.00070 57 5PY -0.00006 0.00000 0.00000 -0.00085 0.00000 58 5PZ 0.00000 0.00002 0.00070 0.00000 0.00013 41 42 43 44 45 41 4 F 1S 2.12611 42 2S -0.07658 0.62014 43 3S -0.04935 0.45560 0.54305 44 4PX 0.00000 0.00000 0.00000 1.03856 45 4PY 0.00000 0.00000 0.00000 0.00000 1.03856 46 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 5PX 0.00000 0.00000 0.00000 0.23793 0.00000 48 5PY 0.00000 0.00000 0.00000 0.00000 0.23793 49 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 53 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 5PX 0.00000 -0.00001 -0.00003 0.00002 0.00008 57 5PY 0.00000 -0.00001 -0.00003 0.00008 0.00002 58 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PZ 1.03856 47 5PX 0.00000 0.22479 48 5PY 0.00000 0.00000 0.22479 49 5PZ 0.23793 0.00000 0.00000 0.22479 50 5 F 1S 0.00000 0.00000 0.00000 0.00000 2.12611 51 2S 0.00000 -0.00001 -0.00001 0.00000 -0.07658 52 3S 0.00000 -0.00003 -0.00003 0.00000 -0.04935 53 4PX 0.00000 0.00002 0.00008 0.00000 0.00000 54 4PY 0.00000 0.00008 0.00002 0.00000 0.00000 55 4PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 56 5PX 0.00000 0.00013 0.00070 0.00000 0.00000 57 5PY 0.00000 0.00070 0.00013 0.00000 0.00000 58 5PZ -0.00006 0.00000 0.00000 -0.00085 0.00000 51 52 53 54 55 51 2S 0.62014 52 3S 0.45560 0.54305 53 4PX 0.00000 0.00000 1.03856 54 4PY 0.00000 0.00000 0.00000 1.03856 55 4PZ 0.00000 0.00000 0.00000 0.00000 1.03856 56 5PX 0.00000 0.00000 0.23793 0.00000 0.00000 57 5PY 0.00000 0.00000 0.00000 0.23793 0.00000 58 5PZ 0.00000 0.00000 0.00000 0.00000 0.23793 56 57 58 56 5PX 0.22479 57 5PY 0.00000 0.22479 58 5PZ 0.00000 0.00000 0.22479 Gross orbital populations: 1 1 1 Ti 1S 1.99352 2 2S 0.19692 3 3S -0.01894 4 4PX 2.01255 5 4PY 2.01255 6 4PZ 2.01255 7 5PX 0.07848 8 5PY 0.07848 9 5PZ 0.07848 10 6PX -0.00522 11 6PY -0.00522 12 6PZ -0.00522 13 7D 0 0.25835 14 7D+1 0.41227 15 7D-1 0.41227 16 7D+2 0.25835 17 7D-2 0.41227 18 8D 0 0.13064 19 8D+1 0.05356 20 8D-1 0.05356 21 8D+2 0.13064 22 8D-2 0.05356 23 2 F 1S 1.99942 24 2S 1.00856 25 3S 0.95301 26 4PX 1.30701 27 4PY 1.30701 28 4PZ 1.30701 29 5PX 0.48896 30 5PY 0.48896 31 5PZ 0.48896 32 3 F 1S 1.99942 33 2S 1.00856 34 3S 0.95301 35 4PX 1.30701 36 4PY 1.30701 37 4PZ 1.30701 38 5PX 0.48896 39 5PY 0.48896 40 5PZ 0.48896 41 4 F 1S 1.99942 42 2S 1.00856 43 3S 0.95301 44 4PX 1.30701 45 4PY 1.30701 46 4PZ 1.30701 47 5PX 0.48896 48 5PY 0.48896 49 5PZ 0.48896 50 5 F 1S 1.99942 51 2S 1.00856 52 3S 0.95301 53 4PX 1.30701 54 4PY 1.30701 55 4PZ 1.30701 56 5PX 0.48896 57 5PY 0.48896 58 5PZ 0.48896 Condensed to atoms (all electrons): 1 2 3 4 5 1 Ti 9.885201 0.179805 0.179805 0.179805 0.179805 2 F 0.179805 9.166295 0.000932 0.000932 0.000932 3 F 0.179805 0.000932 9.166295 0.000932 0.000932 4 F 0.179805 0.000932 0.000932 9.166295 0.000932 5 F 0.179805 0.000932 0.000932 0.000932 9.166295 Mulliken atomic charges: 1 1 Ti 1.395579 2 F -0.348895 3 F -0.348895 4 F -0.348895 5 F -0.348895 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ti 1.395579 2 F -0.348895 3 F -0.348895 4 F -0.348895 5 F -0.348895 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 486.1846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2900 YY= -39.2900 ZZ= -39.2900 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -8.0531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.9682 YYYY= -163.9682 ZZZZ= -163.9682 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.4945 XXZZ= -59.4945 YYZZ= -59.4945 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.192813828629D+02 E-N=-1.512682738052D+03 KE= 4.216294414957D+02 Symmetry A KE= 1.028005764867D+02 Symmetry B1 KE= 1.062762883363D+02 Symmetry B2 KE= 1.062762883363D+02 Symmetry B3 KE= 1.062762883363D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.75108 37.17441 2 (T2)--O -24.75107 37.17517 3 (T2)--O -24.75107 37.17517 4 (T2)--O -24.75107 37.17517 5 (A1)--O -2.57731 1.34067 6 (T2)--O -1.70300 2.37327 7 (T2)--O -1.70300 2.37327 8 (T2)--O -1.70300 2.37327 9 (A1)--O -1.21179 3.92761 10 (T2)--O -1.19938 4.02129 11 (T2)--O -1.19938 4.02129 12 (T2)--O -1.19938 4.02129 13 (T2)--O -0.52016 3.21692 14 (T2)--O -0.52016 3.21692 15 (T2)--O -0.52016 3.21692 16 (E)--O -0.50894 2.91005 17 (E)--O -0.50894 2.91005 18 (A1)--O -0.49134 3.13750 19 (T2)--O -0.47403 3.09625 20 (T2)--O -0.47403 3.09625 21 (T2)--O -0.47403 3.09625 22 (T1)--O -0.45735 3.25525 23 (T1)--O -0.45735 3.25525 24 (T1)--O -0.45735 3.25525 25 (E)--V -0.16444 4.37818 26 (E)--V -0.16444 4.37818 27 (T2)--V -0.12065 4.41129 28 (T2)--V -0.12065 4.41129 29 (T2)--V -0.12065 4.41129 30 (A1)--V -0.02681 0.66769 31 (T2)--V 0.00870 0.18855 32 (T2)--V 0.00870 0.18855 33 (T2)--V 0.00870 0.18855 34 (T2)--V 0.10425 0.89764 35 (T2)--V 0.10425 0.89764 36 (T2)--V 0.10425 0.89764 37 (T2)--V 0.28342 1.25180 38 (T2)--V 0.28342 1.25180 39 (T2)--V 0.28342 1.25180 40 (E)--V 0.28758 1.55779 41 (E)--V 0.28758 1.55779 42 (A1)--V 0.44052 2.76806 43 (T1)--V 0.84033 3.52536 44 (T1)--V 0.84033 3.52536 45 (T1)--V 0.84033 3.52536 46 (T2)--V 0.85044 3.53732 47 (T2)--V 0.85044 3.53732 48 (T2)--V 0.85044 3.53732 49 (T2)--V 1.00450 3.67942 50 (T2)--V 1.00450 3.67942 51 (T2)--V 1.00450 3.67942 52 (E)--V 1.13223 3.50186 53 (E)--V 1.13223 3.50186 54 (A1)--V 1.39539 4.21657 55 (T2)--V 1.65470 5.15406 56 (T2)--V 1.65470 5.15406 57 (T2)--V 1.65470 5.15406 58 (A1)--V 3.56788 3.32195 Total kinetic energy from orbitals= 4.216294414957D+02 Final structure in terms of initial Z-matrix: Ti F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 F,1,B4,2,A3,3,D2,0 Variables: B1=1.76072664 B2=1.76072664 B3=1.76072664 B4=1.76072664 A1=109.47122063 A2=109.47122063 A3=109.47122063 D1=120. D2=-120. 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2DZ|F4Ti1|PCUSER|05-Dec-2008|0||# opt fre q rb3lyp/lanl2dz geom=connectivity pop=full||TiF4 opt freq mo||0,1|Ti, 0.,0.,0.|F,0.,0.,1.76072664|F,1.6600289959,0.,-0.58690888|F,-0.8300144 98,-1.4376272815,-0.58690888|F,-0.830014498,1.4376272815,-0.58690888|| Version=IA32W-G03RevE.01|State=1-A1|HF=-457.8168836|RMSD=8.654e-009|RM SF=1.701e-007|Thermal=0.|Dipole=0.,0.,0.|PG=TD [O(Ti1),4C3(F1)]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 05 15:38:59 2008. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ---------------- TiF4 opt freq mo ---------------- Redundant internal coordinates taken from checkpoint file: tif4_optfreqmo.chk Charge = 0 Multiplicity = 1 Ti,0,0.,0.,0. F,0,0.,0.,1.76072664 F,0,1.6600289959,0.,-0.58690888 F,0,-0.830014498,-1.4376272815,-0.58690888 F,0,-0.830014498,1.4376272815,-0.58690888 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7607 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7607 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7607 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.7607 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 22 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.760727 3 9 0 1.660029 0.000000 -0.586909 4 9 0 -0.830014 -1.437627 -0.586909 5 9 0 -0.830014 1.437627 -0.586909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ti 0.000000 2 F 1.760727 0.000000 3 F 1.760727 2.875255 0.000000 4 F 1.760727 2.875255 2.875255 0.000000 5 F 1.760727 2.875255 2.875255 2.875255 0.000000 Stoichiometry F4Ti Framework group TD[O(Ti),4C3(F)] Deg. of freedom 1 Full point group TD Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 22 0 0.000000 0.000000 0.000000 2 9 0 1.016556 1.016556 1.016556 3 9 0 -1.016556 -1.016556 1.016556 4 9 0 -1.016556 1.016556 -1.016556 5 9 0 1.016556 -1.016556 -1.016556 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177144 3.2177144 3.2177144 Standard basis: LANL2DZ (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 153 primitive gaussians, 60 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 219.2813828629 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 24 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 3211 LenC2= 401 LenP2D= 2383. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 58 RedAO= T NBF= 16 14 14 14 NBsUse= 58 1.00D-06 NBFU= 16 14 14 14 Initial guess read from the checkpoint file: tif4_optfreqmo.chk Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) 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. Keep R1 integrals in memory in canonical form, NReq= 3449251. SCF Done: E(RB+HF-LYP) = -457.816883627 A.U. after 1 cycles Convg = 0.2542D-09 -V/T = 2.0858 S**2 = 0.0000 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 58 NOA= 24 NOB= 24 NVA= 34 NVB= 34 24 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 3211 LenC2= 401 LenP2D= 2383. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2496232. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 5 vectors were produced by pass 6. 4 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 8.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 66 with in-core refinement. Isotropic polarizability for W= 0.000000 28.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.75108 -24.75107 -24.75107 -24.75107 -2.57731 Alpha occ. eigenvalues -- -1.70300 -1.70300 -1.70300 -1.21179 -1.19938 Alpha occ. eigenvalues -- -1.19938 -1.19938 -0.52016 -0.52016 -0.52016 Alpha occ. eigenvalues -- -0.50894 -0.50894 -0.49134 -0.47403 -0.47403 Alpha occ. eigenvalues -- -0.47403 -0.45735 -0.45735 -0.45735 Alpha virt. eigenvalues -- -0.16444 -0.16444 -0.12065 -0.12065 -0.12065 Alpha virt. eigenvalues -- -0.02681 0.00870 0.00870 0.00870 0.10425 Alpha virt. eigenvalues -- 0.10425 0.10425 0.28342 0.28342 0.28342 Alpha virt. eigenvalues -- 0.28758 0.28758 0.44052 0.84033 0.84033 Alpha virt. eigenvalues -- 0.84033 0.85044 0.85044 0.85044 1.00450 Alpha virt. eigenvalues -- 1.00450 1.00450 1.13223 1.13223 1.39539 Alpha virt. eigenvalues -- 1.65470 1.65470 1.65470 3.56788 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O EIGENVALUES -- -24.75108 -24.75107 -24.75107 -24.75107 -2.57731 1 1 Ti 1S 0.00149 0.00000 0.00000 0.00000 0.99455 2 2S 0.00167 0.00000 0.00000 0.00000 -0.01105 3 3S -0.00042 0.00000 0.00000 0.00000 0.00293 4 4PX 0.00000 0.00020 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00020 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00020 0.00000 7 5PX 0.00000 0.00066 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00066 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00066 0.00000 10 6PX 0.00000 -0.00023 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 -0.00023 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 -0.00023 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00008 0.00000 0.00000 15 7D-1 0.00000 0.00008 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00008 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00044 0.00000 0.00000 20 8D-1 0.00000 0.00044 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00044 0.00000 23 2 F 1S 0.49953 0.49953 0.49953 0.49953 -0.00404 24 2S 0.00238 0.00229 0.00229 0.00229 0.00842 25 3S -0.00130 -0.00112 -0.00112 -0.00112 0.00460 26 4PX -0.00022 -0.00020 -0.00020 -0.00020 -0.00495 27 4PY -0.00022 -0.00020 -0.00020 -0.00020 -0.00495 28 4PZ -0.00022 -0.00020 -0.00020 -0.00020 -0.00495 29 5PX 0.00025 0.00014 0.00011 0.00011 0.00151 30 5PY 0.00025 0.00011 0.00014 0.00011 0.00151 31 5PZ 0.00025 0.00011 0.00011 0.00014 0.00151 32 3 F 1S 0.49953 -0.49953 -0.49953 0.49953 -0.00404 33 2S 0.00238 -0.00229 -0.00229 0.00229 0.00842 34 3S -0.00130 0.00112 0.00112 -0.00112 0.00460 35 4PX 0.00022 -0.00020 -0.00020 0.00020 0.00495 36 4PY 0.00022 -0.00020 -0.00020 0.00020 0.00495 37 4PZ -0.00022 0.00020 0.00020 -0.00020 -0.00495 38 5PX -0.00025 0.00014 0.00011 -0.00011 -0.00151 39 5PY -0.00025 0.00011 0.00014 -0.00011 -0.00151 40 5PZ 0.00025 -0.00011 -0.00011 0.00014 0.00151 41 4 F 1S 0.49953 -0.49953 0.49953 -0.49953 -0.00404 42 2S 0.00238 -0.00229 0.00229 -0.00229 0.00842 43 3S -0.00130 0.00112 -0.00112 0.00112 0.00460 44 4PX 0.00022 -0.00020 0.00020 -0.00020 0.00495 45 4PY -0.00022 0.00020 -0.00020 0.00020 -0.00495 46 4PZ 0.00022 -0.00020 0.00020 -0.00020 0.00495 47 5PX -0.00025 0.00014 -0.00011 0.00011 -0.00151 48 5PY 0.00025 -0.00011 0.00014 -0.00011 0.00151 49 5PZ -0.00025 0.00011 -0.00011 0.00014 -0.00151 50 5 F 1S 0.49953 0.49953 -0.49953 -0.49953 -0.00404 51 2S 0.00238 0.00229 -0.00229 -0.00229 0.00842 52 3S -0.00130 -0.00112 0.00112 0.00112 0.00460 53 4PX -0.00022 -0.00020 0.00020 0.00020 -0.00495 54 4PY 0.00022 0.00020 -0.00020 -0.00020 0.00495 55 4PZ 0.00022 0.00020 -0.00020 -0.00020 0.00495 56 5PX 0.00025 0.00014 -0.00011 -0.00011 0.00151 57 5PY -0.00025 -0.00011 0.00014 0.00011 -0.00151 58 5PZ -0.00025 -0.00011 0.00011 0.00014 -0.00151 6 7 8 9 10 (T2)--O (T2)--O (T2)--O (A1)--O (T2)--O EIGENVALUES -- -1.70300 -1.70300 -1.70300 -1.21179 -1.19938 1 1 Ti 1S 0.00000 0.00000 0.00000 -0.10538 0.00000 2 2S 0.00000 0.00000 0.00000 0.07066 0.00000 3 3S 0.00000 0.00000 0.00000 -0.01234 0.00000 4 4PX 0.97965 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.97965 0.00000 0.00000 6 4PZ 0.00000 0.97965 0.00000 0.00000 -0.23368 7 5PX 0.00099 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00099 0.00000 0.00000 9 5PZ 0.00000 0.00099 0.00000 0.00000 0.02226 10 6PX -0.00024 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 -0.00024 0.00000 0.00000 12 6PZ 0.00000 -0.00024 0.00000 0.00000 -0.00281 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.01197 0.00000 0.00000 15 7D-1 0.01197 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.01197 0.00000 0.00000 0.06726 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 -0.00095 0.00000 0.00000 20 8D-1 -0.00095 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 -0.00095 0.00000 0.00000 0.00752 23 2 F 1S -0.01707 -0.01707 -0.01707 -0.12547 -0.12499 24 2S 0.03835 0.03835 0.03835 0.27349 0.27178 25 3S 0.02449 0.02449 0.02449 0.25265 0.25735 26 4PX -0.00958 -0.01615 -0.01615 -0.02404 -0.01980 27 4PY -0.01615 -0.01615 -0.00958 -0.02404 -0.01980 28 4PZ -0.01615 -0.00958 -0.01615 -0.02404 -0.02314 29 5PX 0.00187 0.00067 0.00067 -0.01099 -0.01266 30 5PY 0.00067 0.00067 0.00187 -0.01099 -0.01266 31 5PZ 0.00067 0.00187 0.00067 -0.01099 -0.01354 32 3 F 1S 0.01707 -0.01707 0.01707 -0.12547 -0.12499 33 2S -0.03835 0.03835 -0.03835 0.27349 0.27178 34 3S -0.02449 0.02449 -0.02449 0.25265 0.25735 35 4PX -0.00958 0.01615 -0.01615 0.02404 0.01980 36 4PY -0.01615 0.01615 -0.00958 0.02404 0.01980 37 4PZ 0.01615 -0.00958 0.01615 -0.02404 -0.02314 38 5PX 0.00187 -0.00067 0.00067 0.01099 0.01266 39 5PY 0.00067 -0.00067 0.00187 0.01099 0.01266 40 5PZ -0.00067 0.00187 -0.00067 -0.01099 -0.01354 41 4 F 1S 0.01707 0.01707 -0.01707 -0.12547 0.12499 42 2S -0.03835 -0.03835 0.03835 0.27349 -0.27178 43 3S -0.02449 -0.02449 0.02449 0.25265 -0.25735 44 4PX -0.00958 -0.01615 0.01615 0.02404 -0.01980 45 4PY 0.01615 0.01615 -0.00958 -0.02404 0.01980 46 4PZ -0.01615 -0.00958 0.01615 0.02404 -0.02314 47 5PX 0.00187 0.00067 -0.00067 0.01099 -0.01266 48 5PY -0.00067 -0.00067 0.00187 -0.01099 0.01266 49 5PZ 0.00067 0.00187 -0.00067 0.01099 -0.01354 50 5 F 1S -0.01707 0.01707 0.01707 -0.12547 0.12499 51 2S 0.03835 -0.03835 -0.03835 0.27349 -0.27178 52 3S 0.02449 -0.02449 -0.02449 0.25265 -0.25735 53 4PX -0.00958 0.01615 0.01615 -0.02404 0.01980 54 4PY 0.01615 -0.01615 -0.00958 0.02404 -0.01980 55 4PZ 0.01615 -0.00958 -0.01615 0.02404 -0.02314 56 5PX 0.00187 -0.00067 -0.00067 -0.01099 0.01266 57 5PY -0.00067 0.00067 0.00187 0.01099 -0.01266 58 5PZ -0.00067 0.00187 0.00067 0.01099 -0.01354 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (T2)--O (T2)--O EIGENVALUES -- -1.19938 -1.19938 -0.52016 -0.52016 -0.52016 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 -0.23368 -0.08963 0.00000 0.00000 5 4PY -0.23368 0.00000 0.00000 -0.08963 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.08963 7 5PX 0.00000 0.02226 -0.06529 0.00000 0.00000 8 5PY 0.02226 0.00000 0.00000 -0.06529 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06529 10 6PX 0.00000 -0.00281 0.00584 0.00000 0.00000 11 6PY -0.00281 0.00000 0.00000 0.00584 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00584 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.06726 0.00000 0.00000 0.36999 0.00000 15 7D-1 0.00000 0.06726 0.36999 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.36999 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00752 0.00000 0.00000 0.02318 0.00000 20 8D-1 0.00000 0.00752 0.02318 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.02318 23 2 F 1S -0.12499 -0.12499 0.01705 0.01705 0.01705 24 2S 0.27178 0.27178 -0.04063 -0.04063 -0.04063 25 3S 0.25735 0.25735 -0.03817 -0.03817 -0.03817 26 4PX -0.01980 -0.02314 -0.30275 -0.10367 -0.10367 27 4PY -0.02314 -0.01980 -0.10367 -0.30275 -0.10367 28 4PZ -0.01980 -0.01980 -0.10367 -0.10367 -0.30275 29 5PX -0.01266 -0.01354 -0.13145 -0.04329 -0.04329 30 5PY -0.01354 -0.01266 -0.04329 -0.13145 -0.04329 31 5PZ -0.01266 -0.01266 -0.04329 -0.04329 -0.13145 32 3 F 1S 0.12499 0.12499 -0.01705 -0.01705 0.01705 33 2S -0.27178 -0.27178 0.04063 0.04063 -0.04063 34 3S -0.25735 -0.25735 0.03817 0.03817 -0.03817 35 4PX -0.01980 -0.02314 -0.30275 -0.10367 0.10367 36 4PY -0.02314 -0.01980 -0.10367 -0.30275 0.10367 37 4PZ 0.01980 0.01980 0.10367 0.10367 -0.30275 38 5PX -0.01266 -0.01354 -0.13145 -0.04329 0.04329 39 5PY -0.01354 -0.01266 -0.04329 -0.13145 0.04329 40 5PZ 0.01266 0.01266 0.04329 0.04329 -0.13145 41 4 F 1S -0.12499 0.12499 -0.01705 0.01705 -0.01705 42 2S 0.27178 -0.27178 0.04063 -0.04063 0.04063 43 3S 0.25735 -0.25735 0.03817 -0.03817 0.03817 44 4PX 0.01980 -0.02314 -0.30275 0.10367 -0.10367 45 4PY -0.02314 0.01980 0.10367 -0.30275 0.10367 46 4PZ 0.01980 -0.01980 -0.10367 0.10367 -0.30275 47 5PX 0.01266 -0.01354 -0.13145 0.04329 -0.04329 48 5PY -0.01354 0.01266 0.04329 -0.13145 0.04329 49 5PZ 0.01266 -0.01266 -0.04329 0.04329 -0.13145 50 5 F 1S 0.12499 -0.12499 0.01705 -0.01705 -0.01705 51 2S -0.27178 0.27178 -0.04063 0.04063 0.04063 52 3S -0.25735 0.25735 -0.03817 0.03817 0.03817 53 4PX 0.01980 -0.02314 -0.30275 0.10367 0.10367 54 4PY -0.02314 0.01980 0.10367 -0.30275 -0.10367 55 4PZ -0.01980 0.01980 0.10367 -0.10367 -0.30275 56 5PX 0.01266 -0.01354 -0.13145 0.04329 0.04329 57 5PY -0.01354 0.01266 0.04329 -0.13145 -0.04329 58 5PZ -0.01266 0.01266 0.04329 -0.04329 -0.13145 16 17 18 19 20 (E)--O (E)--O (A1)--O (T2)--O (T2)--O EIGENVALUES -- -0.50894 -0.50894 -0.49134 -0.47403 -0.47403 1 1 Ti 1S 0.00000 0.00000 -0.07023 0.00000 0.00000 2 2S 0.00000 0.00000 0.24524 0.00000 0.00000 3 3S 0.00000 0.00000 -0.13349 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.17374 6 4PZ 0.00000 0.00000 0.00000 0.17374 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.07290 9 5PZ 0.00000 0.00000 0.00000 -0.07290 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.01965 12 6PZ 0.00000 0.00000 0.00000 0.01965 0.00000 13 7D 0 -0.16902 -0.24308 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 -0.02704 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.24308 -0.16902 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 -0.02704 0.00000 18 8D 0 -0.06221 -0.08948 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.06120 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.08948 -0.06221 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.06120 0.00000 23 2 F 1S 0.00000 0.00000 0.01955 -0.00749 -0.00749 24 2S 0.00000 0.00000 -0.04931 0.02438 0.02438 25 3S 0.00000 0.00000 -0.05300 -0.00133 -0.00133 26 4PX 0.27509 -0.02315 -0.21081 0.23641 0.23641 27 4PY -0.11749 0.24981 -0.21081 0.23641 -0.15557 28 4PZ -0.15759 -0.22665 -0.21081 -0.15557 0.23641 29 5PX 0.11438 -0.00963 -0.09702 0.11948 0.11948 30 5PY -0.04885 0.10387 -0.09702 0.11948 -0.06342 31 5PZ -0.06553 -0.09424 -0.09702 -0.06342 0.11948 32 3 F 1S 0.00000 0.00000 0.01955 -0.00749 0.00749 33 2S 0.00000 0.00000 -0.04931 0.02438 -0.02438 34 3S 0.00000 0.00000 -0.05300 -0.00133 0.00133 35 4PX -0.27509 0.02315 0.21081 -0.23641 0.23641 36 4PY 0.11749 -0.24981 0.21081 -0.23641 -0.15557 37 4PZ -0.15759 -0.22665 -0.21081 -0.15557 -0.23641 38 5PX -0.11438 0.00963 0.09702 -0.11948 0.11948 39 5PY 0.04885 -0.10387 0.09702 -0.11948 -0.06342 40 5PZ -0.06553 -0.09424 -0.09702 -0.06342 -0.11948 41 4 F 1S 0.00000 0.00000 0.01955 0.00749 -0.00749 42 2S 0.00000 0.00000 -0.04931 -0.02438 0.02438 43 3S 0.00000 0.00000 -0.05300 0.00133 -0.00133 44 4PX -0.27509 0.02315 0.21081 0.23641 -0.23641 45 4PY -0.11749 0.24981 -0.21081 -0.23641 -0.15557 46 4PZ 0.15759 0.22665 0.21081 -0.15557 -0.23641 47 5PX -0.11438 0.00963 0.09702 0.11948 -0.11948 48 5PY -0.04885 0.10387 -0.09702 -0.11948 -0.06342 49 5PZ 0.06553 0.09424 0.09702 -0.06342 -0.11948 50 5 F 1S 0.00000 0.00000 0.01955 0.00749 0.00749 51 2S 0.00000 0.00000 -0.04931 -0.02438 -0.02438 52 3S 0.00000 0.00000 -0.05300 0.00133 0.00133 53 4PX 0.27509 -0.02315 -0.21081 -0.23641 -0.23641 54 4PY 0.11749 -0.24981 0.21081 0.23641 -0.15557 55 4PZ 0.15759 0.22665 0.21081 -0.15557 0.23641 56 5PX 0.11438 -0.00963 -0.09702 -0.11948 -0.11948 57 5PY 0.04885 -0.10387 0.09702 0.11948 -0.06342 58 5PZ 0.06553 0.09424 0.09702 -0.06342 0.11948 21 22 23 24 25 (T2)--O (T1)--O (T1)--O (T1)--O (E)--V EIGENVALUES -- -0.47403 -0.45735 -0.45735 -0.45735 -0.16444 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.17374 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX -0.07290 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.01965 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 -0.40978 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 -0.02704 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.82973 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 -0.05480 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.06120 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.11097 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S -0.00749 0.00000 0.00000 0.00000 0.00000 24 2S 0.02438 0.00000 0.00000 0.00000 0.00000 25 3S -0.00133 0.00000 0.00000 0.00000 0.00000 26 4PX -0.15557 0.27108 0.27108 0.00000 -0.14983 27 4PY 0.23641 -0.27108 0.00000 0.27108 0.08334 28 4PZ 0.23641 0.00000 -0.27108 -0.27108 0.06649 29 5PX -0.06342 0.13337 0.13337 0.00000 -0.08263 30 5PY 0.11948 -0.13337 0.00000 0.13337 0.04597 31 5PZ 0.11948 0.00000 -0.13337 -0.13337 0.03667 32 3 F 1S 0.00749 0.00000 0.00000 0.00000 0.00000 33 2S -0.02438 0.00000 0.00000 0.00000 0.00000 34 3S 0.00133 0.00000 0.00000 0.00000 0.00000 35 4PX -0.15557 -0.27108 0.27108 0.00000 0.14983 36 4PY 0.23641 0.27108 0.00000 0.27108 -0.08334 37 4PZ -0.23641 0.00000 0.27108 0.27108 0.06649 38 5PX -0.06342 -0.13337 0.13337 0.00000 0.08263 39 5PY 0.11948 0.13337 0.00000 0.13337 -0.04597 40 5PZ -0.11948 0.00000 0.13337 0.13337 0.03667 41 4 F 1S 0.00749 0.00000 0.00000 0.00000 0.00000 42 2S -0.02438 0.00000 0.00000 0.00000 0.00000 43 3S 0.00133 0.00000 0.00000 0.00000 0.00000 44 4PX -0.15557 0.27108 -0.27108 0.00000 0.14983 45 4PY -0.23641 0.27108 0.00000 -0.27108 0.08334 46 4PZ 0.23641 0.00000 0.27108 -0.27108 -0.06649 47 5PX -0.06342 0.13337 -0.13337 0.00000 0.08263 48 5PY -0.11948 0.13337 0.00000 -0.13337 0.04597 49 5PZ 0.11948 0.00000 0.13337 -0.13337 -0.03667 50 5 F 1S -0.00749 0.00000 0.00000 0.00000 0.00000 51 2S 0.02438 0.00000 0.00000 0.00000 0.00000 52 3S -0.00133 0.00000 0.00000 0.00000 0.00000 53 4PX -0.15557 -0.27108 -0.27108 0.00000 -0.14983 54 4PY -0.23641 -0.27108 0.00000 -0.27108 -0.08334 55 4PZ -0.23641 0.00000 -0.27108 0.27108 -0.06649 56 5PX -0.06342 -0.13337 -0.13337 0.00000 -0.08263 57 5PY -0.11948 -0.13337 0.00000 -0.13337 -0.04597 58 5PZ -0.11948 0.00000 -0.13337 0.13337 -0.03667 26 27 28 29 30 (E)--V (T2)--V (T2)--V (T2)--V (A1)--V EIGENVALUES -- -0.16444 -0.12065 -0.12065 -0.12065 -0.02681 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.03549 2 2S 0.00000 0.00000 0.00000 0.00000 0.38856 3 3S 0.00000 0.00000 0.00000 0.00000 0.94156 4 4PX 0.00000 0.00000 0.00000 0.14067 0.00000 5 4PY 0.00000 0.00000 0.14067 0.00000 0.00000 6 4PZ 0.00000 0.14067 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.13663 0.00000 8 5PY 0.00000 0.00000 -0.13663 0.00000 0.00000 9 5PZ 0.00000 -0.13663 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.07096 0.00000 11 6PY 0.00000 0.00000 0.07096 0.00000 0.00000 12 6PZ 0.00000 0.07096 0.00000 0.00000 0.00000 13 7D 0 0.82973 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.90699 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.90699 0.00000 16 7D+2 0.40978 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.90699 0.00000 0.00000 0.00000 18 8D 0 0.11097 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.20426 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.20426 0.00000 21 8D+2 0.05480 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.20426 0.00000 0.00000 0.00000 23 2 F 1S 0.00000 0.01396 0.01396 0.01396 0.03808 24 2S 0.00000 -0.01574 -0.01574 -0.01574 -0.08437 25 3S 0.00000 -0.10849 -0.10849 -0.10849 -0.24803 26 4PX 0.00973 0.04306 0.04306 0.19278 0.03422 27 4PY 0.12489 0.04306 0.19278 0.04306 0.03422 28 4PZ -0.13462 0.19278 0.04306 0.04306 0.03422 29 5PX 0.00537 0.04827 0.04827 0.13721 0.03182 30 5PY 0.06888 0.04827 0.13721 0.04827 0.03182 31 5PZ -0.07425 0.13721 0.04827 0.04827 0.03182 32 3 F 1S 0.00000 0.01396 -0.01396 -0.01396 0.03808 33 2S 0.00000 -0.01574 0.01574 0.01574 -0.08437 34 3S 0.00000 -0.10849 0.10849 0.10849 -0.24803 35 4PX -0.00973 -0.04306 0.04306 0.19278 -0.03422 36 4PY -0.12489 -0.04306 0.19278 0.04306 -0.03422 37 4PZ -0.13462 0.19278 -0.04306 -0.04306 0.03422 38 5PX -0.00537 -0.04827 0.04827 0.13721 -0.03182 39 5PY -0.06888 -0.04827 0.13721 0.04827 -0.03182 40 5PZ -0.07425 0.13721 -0.04827 -0.04827 0.03182 41 4 F 1S 0.00000 -0.01396 0.01396 -0.01396 0.03808 42 2S 0.00000 0.01574 -0.01574 0.01574 -0.08437 43 3S 0.00000 0.10849 -0.10849 0.10849 -0.24803 44 4PX -0.00973 0.04306 -0.04306 0.19278 -0.03422 45 4PY 0.12489 -0.04306 0.19278 -0.04306 0.03422 46 4PZ 0.13462 0.19278 -0.04306 0.04306 -0.03422 47 5PX -0.00537 0.04827 -0.04827 0.13721 -0.03182 48 5PY 0.06888 -0.04827 0.13721 -0.04827 0.03182 49 5PZ 0.07425 0.13721 -0.04827 0.04827 -0.03182 50 5 F 1S 0.00000 -0.01396 -0.01396 0.01396 0.03808 51 2S 0.00000 0.01574 0.01574 -0.01574 -0.08437 52 3S 0.00000 0.10849 0.10849 -0.10849 -0.24803 53 4PX 0.00973 -0.04306 -0.04306 0.19278 0.03422 54 4PY -0.12489 0.04306 0.19278 -0.04306 -0.03422 55 4PZ 0.13462 0.19278 0.04306 -0.04306 -0.03422 56 5PX 0.00537 -0.04827 -0.04827 0.13721 0.03182 57 5PY -0.06888 0.04827 0.13721 -0.04827 -0.03182 58 5PZ 0.07425 0.13721 0.04827 -0.04827 -0.03182 31 32 33 34 35 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V EIGENVALUES -- 0.00870 0.00870 0.00870 0.10425 0.10425 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX -0.03941 0.00000 0.00000 -0.12642 0.00000 5 4PY 0.00000 -0.03941 0.00000 0.00000 -0.12642 6 4PZ 0.00000 0.00000 -0.03941 0.00000 0.00000 7 5PX 0.07844 0.00000 0.00000 1.54490 0.00000 8 5PY 0.00000 0.07844 0.00000 0.00000 1.54490 9 5PZ 0.00000 0.00000 0.07844 0.00000 0.00000 10 6PX 0.97105 0.00000 0.00000 -0.95208 0.00000 11 6PY 0.00000 0.97105 0.00000 0.00000 -0.95208 12 6PZ 0.00000 0.00000 0.97105 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.05945 0.00000 0.00000 0.23695 15 7D-1 0.05945 0.00000 0.00000 0.23695 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.05945 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 -0.04371 0.00000 0.00000 -0.10414 20 8D-1 -0.04371 0.00000 0.00000 -0.10414 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 -0.04371 0.00000 0.00000 23 2 F 1S 0.01302 0.01302 0.01302 0.02613 0.02613 24 2S -0.03550 -0.03550 -0.03550 -0.05697 -0.05697 25 3S -0.05847 -0.05847 -0.05847 -0.18778 -0.18778 26 4PX -0.05322 0.01648 0.01648 -0.06025 0.06742 27 4PY 0.01648 -0.05322 0.01648 0.06742 -0.06025 28 4PZ 0.01648 0.01648 -0.05322 0.06742 0.06742 29 5PX -0.03258 0.00445 0.00445 -0.05705 0.04584 30 5PY 0.00445 -0.03258 0.00445 0.04584 -0.05705 31 5PZ 0.00445 0.00445 -0.03258 0.04584 0.04584 32 3 F 1S -0.01302 -0.01302 0.01302 -0.02613 -0.02613 33 2S 0.03550 0.03550 -0.03550 0.05697 0.05697 34 3S 0.05847 0.05847 -0.05847 0.18778 0.18778 35 4PX -0.05322 0.01648 -0.01648 -0.06025 0.06742 36 4PY 0.01648 -0.05322 -0.01648 0.06742 -0.06025 37 4PZ -0.01648 -0.01648 -0.05322 -0.06742 -0.06742 38 5PX -0.03258 0.00445 -0.00445 -0.05705 0.04584 39 5PY 0.00445 -0.03258 -0.00445 0.04584 -0.05705 40 5PZ -0.00445 -0.00445 -0.03258 -0.04584 -0.04584 41 4 F 1S -0.01302 0.01302 -0.01302 -0.02613 0.02613 42 2S 0.03550 -0.03550 0.03550 0.05697 -0.05697 43 3S 0.05847 -0.05847 0.05847 0.18778 -0.18778 44 4PX -0.05322 -0.01648 0.01648 -0.06025 -0.06742 45 4PY -0.01648 -0.05322 -0.01648 -0.06742 -0.06025 46 4PZ 0.01648 -0.01648 -0.05322 0.06742 -0.06742 47 5PX -0.03258 -0.00445 0.00445 -0.05705 -0.04584 48 5PY -0.00445 -0.03258 -0.00445 -0.04584 -0.05705 49 5PZ 0.00445 -0.00445 -0.03258 0.04584 -0.04584 50 5 F 1S 0.01302 -0.01302 -0.01302 0.02613 -0.02613 51 2S -0.03550 0.03550 0.03550 -0.05697 0.05697 52 3S -0.05847 0.05847 0.05847 -0.18778 0.18778 53 4PX -0.05322 -0.01648 -0.01648 -0.06025 -0.06742 54 4PY -0.01648 -0.05322 0.01648 -0.06742 -0.06025 55 4PZ -0.01648 0.01648 -0.05322 -0.06742 0.06742 56 5PX -0.03258 -0.00445 -0.00445 -0.05705 -0.04584 57 5PY -0.00445 -0.03258 0.00445 -0.04584 -0.05705 58 5PZ -0.00445 0.00445 -0.03258 -0.04584 0.04584 36 37 38 39 40 (T2)--V (T2)--V (T2)--V (T2)--V (E)--V EIGENVALUES -- 0.10425 0.28342 0.28342 0.28342 0.28758 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.02556 0.00000 5 4PY 0.00000 0.02556 0.00000 0.00000 0.00000 6 4PZ -0.12642 0.00000 0.02556 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.61950 0.00000 8 5PY 0.00000 0.61950 0.00000 0.00000 0.00000 9 5PZ 1.54490 0.00000 0.61950 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.23429 0.00000 11 6PY 0.00000 -0.23429 0.00000 0.00000 0.00000 12 6PZ -0.95208 0.00000 -0.23429 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.07823 14 7D+1 0.00000 -0.34836 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 -0.34836 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 -0.39099 17 7D-2 0.23695 0.00000 -0.34836 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 -0.26195 19 8D+1 0.00000 1.47904 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 1.47904 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 1.30925 22 8D-2 -0.10414 0.00000 1.47904 0.00000 0.00000 23 2 F 1S 0.02613 0.02748 0.02748 0.02748 0.00000 24 2S -0.05697 -0.01966 -0.01966 -0.01966 0.00000 25 3S -0.18778 -0.48232 -0.48232 -0.48232 0.00000 26 4PX 0.06742 -0.07367 -0.07367 0.00156 -0.13309 27 4PY 0.06742 0.00156 -0.07367 -0.07367 0.10553 28 4PZ -0.06025 -0.07367 0.00156 -0.07367 0.02756 29 5PX 0.04584 -0.01250 -0.01250 0.13306 -0.16019 30 5PY 0.04584 0.13306 -0.01250 -0.01250 0.12701 31 5PZ -0.05705 -0.01250 0.13306 -0.01250 0.03318 32 3 F 1S 0.02613 -0.02748 0.02748 -0.02748 0.00000 33 2S -0.05697 0.01966 -0.01966 0.01966 0.00000 34 3S -0.18778 0.48232 -0.48232 0.48232 0.00000 35 4PX -0.06742 -0.07367 0.07367 0.00156 0.13309 36 4PY -0.06742 0.00156 0.07367 -0.07367 -0.10553 37 4PZ -0.06025 0.07367 0.00156 0.07367 0.02756 38 5PX -0.04584 -0.01250 0.01250 0.13306 0.16019 39 5PY -0.04584 0.13306 0.01250 -0.01250 -0.12701 40 5PZ -0.05705 0.01250 0.13306 0.01250 0.03318 41 4 F 1S -0.02613 0.02748 -0.02748 -0.02748 0.00000 42 2S 0.05697 -0.01966 0.01966 0.01966 0.00000 43 3S 0.18778 -0.48232 0.48232 0.48232 0.00000 44 4PX 0.06742 0.07367 -0.07367 0.00156 0.13309 45 4PY -0.06742 0.00156 0.07367 0.07367 0.10553 46 4PZ -0.06025 0.07367 0.00156 -0.07367 -0.02756 47 5PX 0.04584 0.01250 -0.01250 0.13306 0.16019 48 5PY -0.04584 0.13306 0.01250 0.01250 0.12701 49 5PZ -0.05705 0.01250 0.13306 -0.01250 -0.03318 50 5 F 1S -0.02613 -0.02748 -0.02748 0.02748 0.00000 51 2S 0.05697 0.01966 0.01966 -0.01966 0.00000 52 3S 0.18778 0.48232 0.48232 -0.48232 0.00000 53 4PX -0.06742 0.07367 0.07367 0.00156 -0.13309 54 4PY 0.06742 0.00156 -0.07367 0.07367 -0.10553 55 4PZ -0.06025 -0.07367 0.00156 0.07367 -0.02756 56 5PX -0.04584 0.01250 0.01250 0.13306 -0.16019 57 5PY 0.04584 0.13306 -0.01250 0.01250 -0.12701 58 5PZ -0.05705 -0.01250 0.13306 0.01250 -0.03318 41 42 43 44 45 (E)--V (A1)--V (T1)--V (T1)--V (T1)--V EIGENVALUES -- 0.28758 0.44052 0.84033 0.84033 0.84033 1 1 Ti 1S 0.00000 0.46610 0.00000 0.00000 0.00000 2 2S 0.00000 1.11502 0.00000 0.00000 0.00000 3 3S 0.00000 -1.02673 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 -0.39099 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 -0.07823 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 1.30925 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.26195 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.00000 0.01568 0.00000 0.00000 0.00000 24 2S 0.00000 -0.10812 0.00000 0.00000 0.00000 25 3S 0.00000 0.03190 0.00000 0.00000 0.00000 26 4PX 0.04501 0.21180 -0.30962 -0.30962 0.00000 27 4PY 0.09275 0.21180 0.30962 0.00000 -0.30962 28 4PZ -0.13776 0.21180 0.00000 0.30962 0.30962 29 5PX 0.05418 -0.16575 0.41003 0.41003 0.00000 30 5PY 0.11164 -0.16575 -0.41003 0.00000 0.41003 31 5PZ -0.16582 -0.16575 0.00000 -0.41003 -0.41003 32 3 F 1S 0.00000 0.01568 0.00000 0.00000 0.00000 33 2S 0.00000 -0.10812 0.00000 0.00000 0.00000 34 3S 0.00000 0.03190 0.00000 0.00000 0.00000 35 4PX -0.04501 -0.21180 0.30962 -0.30962 0.00000 36 4PY -0.09275 -0.21180 -0.30962 0.00000 -0.30962 37 4PZ -0.13776 0.21180 0.00000 -0.30962 -0.30962 38 5PX -0.05418 0.16575 -0.41003 0.41003 0.00000 39 5PY -0.11164 0.16575 0.41003 0.00000 0.41003 40 5PZ -0.16582 -0.16575 0.00000 0.41003 0.41003 41 4 F 1S 0.00000 0.01568 0.00000 0.00000 0.00000 42 2S 0.00000 -0.10812 0.00000 0.00000 0.00000 43 3S 0.00000 0.03190 0.00000 0.00000 0.00000 44 4PX -0.04501 -0.21180 -0.30962 0.30962 0.00000 45 4PY 0.09275 0.21180 -0.30962 0.00000 0.30962 46 4PZ 0.13776 -0.21180 0.00000 -0.30962 0.30962 47 5PX -0.05418 0.16575 0.41003 -0.41003 0.00000 48 5PY 0.11164 -0.16575 0.41003 0.00000 -0.41003 49 5PZ 0.16582 0.16575 0.00000 0.41003 -0.41003 50 5 F 1S 0.00000 0.01568 0.00000 0.00000 0.00000 51 2S 0.00000 -0.10812 0.00000 0.00000 0.00000 52 3S 0.00000 0.03190 0.00000 0.00000 0.00000 53 4PX 0.04501 0.21180 0.30962 0.30962 0.00000 54 4PY -0.09275 -0.21180 0.30962 0.00000 0.30962 55 4PZ 0.13776 -0.21180 0.00000 0.30962 -0.30962 56 5PX 0.05418 -0.16575 -0.41003 -0.41003 0.00000 57 5PY -0.11164 0.16575 -0.41003 0.00000 -0.41003 58 5PZ 0.16582 0.16575 0.00000 -0.41003 0.41003 46 47 48 49 50 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V EIGENVALUES -- 0.85044 0.85044 0.85044 1.00450 1.00450 1 1 Ti 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 -0.28364 0.15113 0.00000 5 4PY 0.00000 -0.28364 0.00000 0.00000 0.15113 6 4PZ -0.28364 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 -0.31524 -0.55118 0.00000 8 5PY 0.00000 -0.31524 0.00000 0.00000 -0.55118 9 5PZ -0.31524 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.17767 0.08962 0.00000 11 6PY 0.00000 0.17767 0.00000 0.00000 0.08962 12 6PZ 0.17767 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 -0.12707 0.00000 0.00000 0.14137 15 7D-1 0.00000 0.00000 -0.12707 0.14137 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 -0.12707 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.61066 0.00000 0.00000 0.28815 20 8D-1 0.00000 0.00000 0.61066 0.28815 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.61066 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.00424 0.00424 0.00424 -0.00416 -0.00416 24 2S -0.03085 -0.03085 -0.03085 0.04519 0.04519 25 3S -0.06452 -0.06452 -0.06452 -0.05069 -0.05069 26 4PX 0.30297 0.30297 0.01631 -0.43974 0.00662 27 4PY 0.30297 0.01631 0.30297 0.00662 -0.43974 28 4PZ 0.01631 0.30297 0.30297 0.00662 0.00662 29 5PX -0.46147 -0.46147 0.04929 0.72713 -0.02150 30 5PY -0.46147 0.04929 -0.46147 -0.02150 0.72713 31 5PZ 0.04929 -0.46147 -0.46147 -0.02150 -0.02150 32 3 F 1S 0.00424 -0.00424 -0.00424 0.00416 0.00416 33 2S -0.03085 0.03085 0.03085 -0.04519 -0.04519 34 3S -0.06452 0.06452 0.06452 0.05069 0.05069 35 4PX -0.30297 0.30297 0.01631 -0.43974 0.00662 36 4PY -0.30297 0.01631 0.30297 0.00662 -0.43974 37 4PZ 0.01631 -0.30297 -0.30297 -0.00662 -0.00662 38 5PX 0.46147 -0.46147 0.04929 0.72713 -0.02150 39 5PY 0.46147 0.04929 -0.46147 -0.02150 0.72713 40 5PZ 0.04929 0.46147 0.46147 0.02150 0.02150 41 4 F 1S -0.00424 0.00424 -0.00424 0.00416 -0.00416 42 2S 0.03085 -0.03085 0.03085 -0.04519 0.04519 43 3S 0.06452 -0.06452 0.06452 0.05069 -0.05069 44 4PX 0.30297 -0.30297 0.01631 -0.43974 -0.00662 45 4PY -0.30297 0.01631 -0.30297 -0.00662 -0.43974 46 4PZ 0.01631 -0.30297 0.30297 0.00662 -0.00662 47 5PX -0.46147 0.46147 0.04929 0.72713 0.02150 48 5PY 0.46147 0.04929 0.46147 0.02150 0.72713 49 5PZ 0.04929 0.46147 -0.46147 -0.02150 0.02150 50 5 F 1S -0.00424 -0.00424 0.00424 -0.00416 0.00416 51 2S 0.03085 0.03085 -0.03085 0.04519 -0.04519 52 3S 0.06452 0.06452 -0.06452 -0.05069 0.05069 53 4PX -0.30297 -0.30297 0.01631 -0.43974 -0.00662 54 4PY 0.30297 0.01631 -0.30297 -0.00662 -0.43974 55 4PZ 0.01631 0.30297 -0.30297 -0.00662 0.00662 56 5PX 0.46147 0.46147 0.04929 0.72713 0.02150 57 5PY -0.46147 0.04929 0.46147 0.02150 0.72713 58 5PZ 0.04929 -0.46147 0.46147 0.02150 -0.02150 51 52 53 54 55 (T2)--V (E)--V (E)--V (A1)--V (T2)--V EIGENVALUES -- 1.00450 1.13223 1.13223 1.39539 1.65470 1 1 Ti 1S 0.00000 0.00000 0.00000 -0.61413 0.00000 2 2S 0.00000 0.00000 0.00000 -0.66100 0.00000 3 3S 0.00000 0.00000 0.00000 0.93031 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.13711 6 4PZ 0.15113 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.85432 9 5PZ -0.55118 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.25883 12 6PZ 0.08962 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 -0.00156 0.01466 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 -0.08824 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.01466 0.00156 0.00000 0.00000 17 7D-2 0.14137 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 -0.13964 1.31422 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 -0.58243 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 1.31422 0.13964 0.00000 0.00000 22 8D-2 0.28815 0.00000 0.00000 0.00000 0.00000 23 2 F 1S -0.00416 0.00000 0.00000 -0.06548 0.06766 24 2S 0.04519 0.00000 0.00000 0.69689 -0.89261 25 3S -0.05069 0.00000 0.00000 -0.71764 1.21387 26 4PX 0.00662 0.32244 -0.14312 0.09569 -0.00924 27 4PY 0.00662 -0.28517 -0.20768 0.09569 -0.01610 28 4PZ -0.43974 -0.03727 0.35080 0.09569 -0.00924 29 5PX -0.02150 -0.72063 0.31987 -0.16911 -0.00836 30 5PY -0.02150 0.63733 0.46415 -0.16911 -0.01353 31 5PZ 0.72713 0.08330 -0.78402 -0.16911 -0.00836 32 3 F 1S -0.00416 0.00000 0.00000 -0.06548 -0.06766 33 2S 0.04519 0.00000 0.00000 0.69689 0.89261 34 3S -0.05069 0.00000 0.00000 -0.71764 -1.21387 35 4PX -0.00662 -0.32244 0.14312 -0.09569 -0.00924 36 4PY -0.00662 0.28517 0.20768 -0.09569 -0.01610 37 4PZ -0.43974 -0.03727 0.35080 0.09569 0.00924 38 5PX 0.02150 0.72063 -0.31987 0.16911 -0.00836 39 5PY 0.02150 -0.63733 -0.46415 0.16911 -0.01353 40 5PZ 0.72713 0.08330 -0.78402 -0.16911 0.00836 41 4 F 1S 0.00416 0.00000 0.00000 -0.06548 0.06766 42 2S -0.04519 0.00000 0.00000 0.69689 -0.89261 43 3S 0.05069 0.00000 0.00000 -0.71764 1.21387 44 4PX 0.00662 -0.32244 0.14312 -0.09569 0.00924 45 4PY -0.00662 -0.28517 -0.20768 0.09569 -0.01610 46 4PZ -0.43974 0.03727 -0.35080 -0.09569 0.00924 47 5PX -0.02150 0.72063 -0.31987 0.16911 0.00836 48 5PY 0.02150 0.63733 0.46415 -0.16911 -0.01353 49 5PZ 0.72713 -0.08330 0.78402 0.16911 0.00836 50 5 F 1S 0.00416 0.00000 0.00000 -0.06548 -0.06766 51 2S -0.04519 0.00000 0.00000 0.69689 0.89261 52 3S 0.05069 0.00000 0.00000 -0.71764 -1.21387 53 4PX -0.00662 0.32244 -0.14312 0.09569 0.00924 54 4PY 0.00662 0.28517 0.20768 -0.09569 -0.01610 55 4PZ -0.43974 0.03727 -0.35080 -0.09569 -0.00924 56 5PX 0.02150 -0.72063 0.31987 -0.16911 0.00836 57 5PY -0.02150 -0.63733 -0.46415 0.16911 -0.01353 58 5PZ 0.72713 -0.08330 0.78402 0.16911 -0.00836 56 57 58 (T2)--V (T2)--V (A1)--V EIGENVALUES -- 1.65470 1.65470 3.56788 1 1 Ti 1S 0.00000 0.00000 2.83414 2 2S 0.00000 0.00000 3.37857 3 3S 0.00000 0.00000 -1.71812 4 4PX 0.00000 -0.13711 0.00000 5 4PY 0.00000 0.00000 0.00000 6 4PZ -0.13711 0.00000 0.00000 7 5PX 0.00000 -0.85432 0.00000 8 5PY 0.00000 0.00000 0.00000 9 5PZ -0.85432 0.00000 0.00000 10 6PX 0.00000 0.25883 0.00000 11 6PY 0.00000 0.00000 0.00000 12 6PZ 0.25883 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 15 7D-1 0.00000 -0.08824 0.00000 16 7D+2 0.00000 0.00000 0.00000 17 7D-2 -0.08824 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 20 8D-1 0.00000 -0.58243 0.00000 21 8D+2 0.00000 0.00000 0.00000 22 8D-2 -0.58243 0.00000 0.00000 23 2 F 1S 0.06766 0.06766 -0.02317 24 2S -0.89261 -0.89261 0.61120 25 3S 1.21387 1.21387 -1.12284 26 4PX -0.00924 -0.01610 -0.12562 27 4PY -0.00924 -0.00924 -0.12562 28 4PZ -0.01610 -0.00924 -0.12562 29 5PX -0.00836 -0.01353 0.43092 30 5PY -0.00836 -0.00836 0.43092 31 5PZ -0.01353 -0.00836 0.43092 32 3 F 1S 0.06766 -0.06766 -0.02317 33 2S -0.89261 0.89261 0.61120 34 3S 1.21387 -1.21387 -1.12284 35 4PX 0.00924 -0.01610 0.12562 36 4PY 0.00924 -0.00924 0.12562 37 4PZ -0.01610 0.00924 -0.12562 38 5PX 0.00836 -0.01353 -0.43092 39 5PY 0.00836 -0.00836 -0.43092 40 5PZ -0.01353 0.00836 0.43092 41 4 F 1S -0.06766 -0.06766 -0.02317 42 2S 0.89261 0.89261 0.61120 43 3S -1.21387 -1.21387 -1.12284 44 4PX -0.00924 -0.01610 0.12562 45 4PY 0.00924 0.00924 -0.12562 46 4PZ -0.01610 -0.00924 0.12562 47 5PX -0.00836 -0.01353 -0.43092 48 5PY 0.00836 0.00836 0.43092 49 5PZ -0.01353 -0.00836 -0.43092 50 5 F 1S -0.06766 0.06766 -0.02317 51 2S 0.89261 -0.89261 0.61120 52 3S -1.21387 1.21387 -1.12284 53 4PX 0.00924 -0.01610 -0.12562 54 4PY -0.00924 0.00924 0.12562 55 4PZ -0.01610 0.00924 0.12562 56 5PX 0.00836 -0.01353 0.43092 57 5PY -0.00836 0.00836 -0.43092 58 5PZ -0.01353 0.00836 -0.43092 DENSITY MATRIX. 1 2 3 4 5 1 1 Ti 1S 2.01033 2 2S -0.07131 0.13052 3 3S 0.02718 -0.06728 0.03596 4 4PX 0.00000 0.00000 0.00000 2.10508 5 4PY 0.00000 0.00000 0.00000 0.00000 2.10508 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.02210 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.02210 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00662 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00662 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 -0.08370 15 7D-1 0.00000 0.00000 0.00000 -0.08370 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.01173 20 8D-1 0.00000 0.00000 0.00000 0.01173 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.01716 -0.00639 -0.00257 0.01950 0.01950 24 2S -0.03396 0.01429 0.00646 -0.03613 -0.03613 25 3S -0.03665 0.00960 0.00794 -0.06591 -0.06591 26 4PX 0.02483 -0.10669 0.05685 -0.00775 0.07834 27 4PY 0.02483 -0.10669 0.05685 0.07834 -0.00775 28 4PZ 0.02483 -0.10669 0.05685 0.07834 0.07834 29 5PX 0.01895 -0.04917 0.02618 0.01151 0.05652 30 5PY 0.01895 -0.04917 0.02618 0.05652 0.01151 31 5PZ 0.01895 -0.04917 0.02618 0.05652 0.05652 32 3 F 1S 0.01716 -0.00639 -0.00257 -0.01950 -0.01950 33 2S -0.03396 0.01429 0.00646 0.03613 0.03613 34 3S -0.03665 0.00960 0.00794 0.06591 0.06591 35 4PX -0.02483 0.10669 -0.05685 -0.00775 0.07834 36 4PY -0.02483 0.10669 -0.05685 0.07834 -0.00775 37 4PZ 0.02483 -0.10669 0.05685 -0.07834 -0.07834 38 5PX -0.01895 0.04917 -0.02618 0.01151 0.05652 39 5PY -0.01895 0.04917 -0.02618 0.05652 0.01151 40 5PZ 0.01895 -0.04917 0.02618 -0.05652 -0.05652 41 4 F 1S 0.01716 -0.00639 -0.00257 -0.01950 0.01950 42 2S -0.03396 0.01429 0.00646 0.03613 -0.03613 43 3S -0.03665 0.00960 0.00794 0.06591 -0.06591 44 4PX -0.02483 0.10669 -0.05685 -0.00775 -0.07834 45 4PY 0.02483 -0.10669 0.05685 -0.07834 -0.00775 46 4PZ -0.02483 0.10669 -0.05685 0.07834 -0.07834 47 5PX -0.01895 0.04917 -0.02618 0.01151 -0.05652 48 5PY 0.01895 -0.04917 0.02618 -0.05652 0.01151 49 5PZ -0.01895 0.04917 -0.02618 0.05652 -0.05652 50 5 F 1S 0.01716 -0.00639 -0.00257 0.01950 -0.01950 51 2S -0.03396 0.01429 0.00646 -0.03613 0.03613 52 3S -0.03665 0.00960 0.00794 -0.06591 0.06591 53 4PX 0.02483 -0.10669 0.05685 -0.00775 -0.07834 54 4PY -0.02483 0.10669 -0.05685 -0.07834 -0.00775 55 4PZ -0.02483 0.10669 -0.05685 -0.07834 0.07834 56 5PX 0.01895 -0.04917 0.02618 0.01151 -0.05652 57 5PY -0.01895 0.04917 -0.02618 -0.05652 0.01151 58 5PZ -0.01895 0.04917 -0.02618 -0.05652 0.05652 6 7 8 9 10 6 4PZ 2.10508 7 5PX 0.00000 0.02015 8 5PY 0.00000 0.00000 0.02015 9 5PZ -0.02210 0.00000 0.00000 0.02015 10 6PX 0.00000 -0.00375 0.00000 0.00000 0.00086 11 6PY 0.00000 0.00000 -0.00375 0.00000 0.00000 12 6PZ 0.00662 0.00000 0.00000 -0.00375 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 -0.04135 0.00000 0.00000 15 7D-1 0.00000 -0.04135 0.00000 0.00000 0.00287 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 -0.08370 0.00000 0.00000 -0.04135 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 -0.01162 0.00000 0.00000 20 8D-1 0.00000 -0.01162 0.00000 0.00000 0.00263 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.01173 0.00000 0.00000 -0.01162 0.00000 23 2 F 1S 0.01950 -0.00607 -0.00607 -0.00607 0.00039 24 2S -0.03613 0.01393 0.01393 0.01393 -0.00106 25 3S -0.06591 0.01668 0.01668 0.01668 -0.00195 26 4PX 0.07834 0.06116 -0.02185 -0.02185 -0.00951 27 4PY 0.07834 -0.02185 0.06116 -0.02185 0.00820 28 4PZ -0.00775 -0.02185 -0.02185 0.06116 0.00820 29 5PX 0.05652 0.02581 -0.01233 -0.01233 -0.00395 30 5PY 0.05652 -0.01233 0.02581 -0.01233 0.00426 31 5PZ 0.01151 -0.01233 -0.01233 0.02581 0.00426 32 3 F 1S 0.01950 0.00607 0.00607 -0.00607 -0.00039 33 2S -0.03613 -0.01393 -0.01393 0.01393 0.00106 34 3S -0.06591 -0.01668 -0.01668 0.01668 0.00195 35 4PX -0.07834 0.06116 -0.02185 0.02185 -0.00951 36 4PY -0.07834 -0.02185 0.06116 0.02185 0.00820 37 4PZ -0.00775 0.02185 0.02185 0.06116 -0.00820 38 5PX -0.05652 0.02581 -0.01233 0.01233 -0.00395 39 5PY -0.05652 -0.01233 0.02581 0.01233 0.00426 40 5PZ 0.01151 0.01233 0.01233 0.02581 -0.00426 41 4 F 1S -0.01950 0.00607 -0.00607 0.00607 -0.00039 42 2S 0.03613 -0.01393 0.01393 -0.01393 0.00106 43 3S 0.06591 -0.01668 0.01668 -0.01668 0.00195 44 4PX 0.07834 0.06116 0.02185 -0.02185 -0.00951 45 4PY -0.07834 0.02185 0.06116 0.02185 -0.00820 46 4PZ -0.00775 -0.02185 0.02185 0.06116 0.00820 47 5PX 0.05652 0.02581 0.01233 -0.01233 -0.00395 48 5PY -0.05652 0.01233 0.02581 0.01233 -0.00426 49 5PZ 0.01151 -0.01233 0.01233 0.02581 0.00426 50 5 F 1S -0.01950 -0.00607 0.00607 0.00607 0.00039 51 2S 0.03613 0.01393 -0.01393 -0.01393 -0.00106 52 3S 0.06591 0.01668 -0.01668 -0.01668 -0.00195 53 4PX -0.07834 0.06116 0.02185 0.02185 -0.00951 54 4PY 0.07834 0.02185 0.06116 -0.02185 -0.00820 55 4PZ -0.00775 0.02185 -0.02185 0.06116 -0.00820 56 5PX -0.05652 0.02581 0.01233 0.01233 -0.00395 57 5PY 0.05652 0.01233 0.02581 -0.01233 -0.00426 58 5PZ 0.01151 0.01233 -0.01233 0.02581 -0.00426 11 12 13 14 15 11 6PY 0.00086 12 6PZ 0.00000 0.00086 13 7D 0 0.00000 0.00000 0.17531 14 7D+1 0.00287 0.00000 0.00000 0.28458 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.28458 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00287 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.06453 0.00000 0.00000 19 8D+1 0.00263 0.00000 0.00000 0.01483 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.01483 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00263 0.00000 0.00000 0.00000 23 2 F 1S 0.00039 0.00039 0.00000 -0.00412 -0.00412 24 2S -0.00106 -0.00106 0.00000 0.00609 0.00609 25 3S -0.00195 -0.00195 0.00000 0.00703 0.00703 26 4PX 0.00820 0.00820 -0.08173 -0.09255 -0.21896 27 4PY -0.00951 0.00820 -0.08173 -0.21896 -0.09255 28 4PZ 0.00820 -0.00951 0.16347 -0.09255 -0.09255 29 5PX 0.00426 0.00426 -0.03398 -0.04018 -0.09562 30 5PY -0.00395 0.00426 -0.03398 -0.09562 -0.04018 31 5PZ 0.00426 -0.00395 0.06797 -0.04018 -0.04018 32 3 F 1S -0.00039 0.00039 0.00000 0.00412 0.00412 33 2S 0.00106 -0.00106 0.00000 -0.00609 -0.00609 34 3S 0.00195 -0.00195 0.00000 -0.00703 -0.00703 35 4PX 0.00820 -0.00820 0.08173 -0.09255 -0.21896 36 4PY -0.00951 -0.00820 0.08173 -0.21896 -0.09255 37 4PZ -0.00820 -0.00951 0.16347 0.09255 0.09255 38 5PX 0.00426 -0.00426 0.03398 -0.04018 -0.09562 39 5PY -0.00395 -0.00426 0.03398 -0.09562 -0.04018 40 5PZ -0.00426 -0.00395 0.06797 0.04018 0.04018 41 4 F 1S 0.00039 -0.00039 0.00000 -0.00412 0.00412 42 2S -0.00106 0.00106 0.00000 0.00609 -0.00609 43 3S -0.00195 0.00195 0.00000 0.00703 -0.00703 44 4PX -0.00820 0.00820 0.08173 0.09255 -0.21896 45 4PY -0.00951 -0.00820 -0.08173 -0.21896 0.09255 46 4PZ -0.00820 -0.00951 -0.16347 0.09255 -0.09255 47 5PX -0.00426 0.00426 0.03398 0.04018 -0.09562 48 5PY -0.00395 -0.00426 -0.03398 -0.09562 0.04018 49 5PZ -0.00426 -0.00395 -0.06797 0.04018 -0.04018 50 5 F 1S -0.00039 -0.00039 0.00000 0.00412 -0.00412 51 2S 0.00106 0.00106 0.00000 -0.00609 0.00609 52 3S 0.00195 0.00195 0.00000 -0.00703 0.00703 53 4PX -0.00820 -0.00820 -0.08173 0.09255 -0.21896 54 4PY -0.00951 0.00820 0.08173 -0.21896 0.09255 55 4PZ 0.00820 -0.00951 -0.16347 -0.09255 0.09255 56 5PX -0.00426 -0.00426 -0.03398 0.04018 -0.09562 57 5PY -0.00395 0.00426 0.03398 -0.09562 0.04018 58 5PZ 0.00426 -0.00395 -0.06797 -0.04018 0.04018 16 17 18 19 20 16 7D+2 0.17531 17 7D-2 0.00000 0.28458 18 8D 0 0.00000 0.00000 0.02375 19 8D+1 0.00000 0.00000 0.00000 0.00868 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00868 21 8D+2 0.06453 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.01483 0.00000 0.00000 0.00000 23 2 F 1S 0.00000 -0.00412 0.00000 -0.00154 -0.00154 24 2S 0.00000 0.00609 0.00000 0.00512 0.00512 25 3S 0.00000 0.00703 0.00000 0.00189 0.00189 26 4PX 0.14157 -0.09255 -0.03008 0.02386 -0.03341 27 4PY -0.14157 -0.09255 -0.03008 -0.03341 0.02386 28 4PZ 0.00000 -0.21896 0.06017 0.02386 0.02386 29 5PX 0.05886 -0.04018 -0.01251 0.01243 -0.01406 30 5PY -0.05886 -0.04018 -0.01251 -0.01406 0.01243 31 5PZ 0.00000 -0.09562 0.02502 0.01243 0.01243 32 3 F 1S 0.00000 -0.00412 0.00000 0.00154 0.00154 33 2S 0.00000 0.00609 0.00000 -0.00512 -0.00512 34 3S 0.00000 0.00703 0.00000 -0.00189 -0.00189 35 4PX -0.14157 0.09255 0.03008 0.02386 -0.03341 36 4PY 0.14157 0.09255 0.03008 -0.03341 0.02386 37 4PZ 0.00000 -0.21896 0.06017 -0.02386 -0.02386 38 5PX -0.05886 0.04018 0.01251 0.01243 -0.01406 39 5PY 0.05886 0.04018 0.01251 -0.01406 0.01243 40 5PZ 0.00000 -0.09562 0.02502 -0.01243 -0.01243 41 4 F 1S 0.00000 0.00412 0.00000 -0.00154 0.00154 42 2S 0.00000 -0.00609 0.00000 0.00512 -0.00512 43 3S 0.00000 -0.00703 0.00000 0.00189 -0.00189 44 4PX -0.14157 -0.09255 0.03008 -0.02386 -0.03341 45 4PY -0.14157 0.09255 -0.03008 -0.03341 -0.02386 46 4PZ 0.00000 -0.21896 -0.06017 -0.02386 0.02386 47 5PX -0.05886 -0.04018 0.01251 -0.01243 -0.01406 48 5PY -0.05886 0.04018 -0.01251 -0.01406 -0.01243 49 5PZ 0.00000 -0.09562 -0.02502 -0.01243 0.01243 50 5 F 1S 0.00000 0.00412 0.00000 0.00154 -0.00154 51 2S 0.00000 -0.00609 0.00000 -0.00512 0.00512 52 3S 0.00000 -0.00703 0.00000 -0.00189 0.00189 53 4PX 0.14157 0.09255 -0.03008 -0.02386 -0.03341 54 4PY 0.14157 -0.09255 0.03008 -0.03341 -0.02386 55 4PZ 0.00000 -0.21896 -0.06017 0.02386 -0.02386 56 5PX 0.05886 0.04018 -0.01251 -0.01243 -0.01406 57 5PY 0.05886 -0.04018 0.01251 -0.01406 -0.01243 58 5PZ 0.00000 -0.09562 -0.02502 0.01243 -0.01243 21 22 23 24 25 21 8D+2 0.02375 22 8D-2 0.00000 0.00868 23 2 F 1S 0.00000 -0.00154 2.12611 24 2S 0.00000 0.00512 -0.27437 0.62014 25 3S 0.00000 0.00189 -0.26952 0.57788 0.54305 26 4PX 0.05211 0.02386 -0.00803 0.02716 0.01391 27 4PY -0.05211 0.02386 -0.00803 0.02716 0.01391 28 4PZ 0.00000 -0.03341 -0.00803 0.02716 0.01391 29 5PX 0.02167 0.01243 -0.00091 0.00899 0.00107 30 5PY -0.02167 0.01243 -0.00091 0.00899 0.00107 31 5PZ 0.00000 -0.01406 -0.00091 0.00899 0.00107 32 3 F 1S 0.00000 -0.00154 -0.00024 0.00046 0.00076 33 2S 0.00000 0.00512 0.00046 -0.00056 -0.00130 34 3S 0.00000 0.00189 0.00076 -0.00130 -0.00325 35 4PX -0.05211 -0.02386 0.00031 -0.00386 0.00099 36 4PY 0.05211 -0.02386 0.00031 -0.00386 0.00099 37 4PZ 0.00000 -0.03341 -0.00093 -0.00465 0.02869 38 5PX -0.02167 -0.01243 0.00073 -0.00321 -0.00142 39 5PY 0.02167 -0.01243 0.00073 -0.00321 -0.00142 40 5PZ 0.00000 -0.01406 -0.00084 -0.00107 0.01507 41 4 F 1S 0.00000 0.00154 -0.00024 0.00046 0.00076 42 2S 0.00000 -0.00512 0.00046 -0.00056 -0.00130 43 3S 0.00000 -0.00189 0.00076 -0.00130 -0.00325 44 4PX -0.05211 0.02386 0.00031 -0.00386 0.00099 45 4PY -0.05211 -0.02386 -0.00093 -0.00465 0.02869 46 4PZ 0.00000 -0.03341 0.00031 -0.00386 0.00099 47 5PX -0.02167 0.01243 0.00073 -0.00321 -0.00142 48 5PY -0.02167 -0.01243 -0.00084 -0.00107 0.01507 49 5PZ 0.00000 -0.01406 0.00073 -0.00321 -0.00142 50 5 F 1S 0.00000 0.00154 -0.00024 0.00046 0.00076 51 2S 0.00000 -0.00512 0.00046 -0.00056 -0.00130 52 3S 0.00000 -0.00189 0.00076 -0.00130 -0.00325 53 4PX 0.05211 -0.02386 -0.00093 -0.00465 0.02869 54 4PY 0.05211 0.02386 0.00031 -0.00386 0.00099 55 4PZ 0.00000 -0.03341 0.00031 -0.00386 0.00099 56 5PX 0.02167 -0.01243 -0.00084 -0.00107 0.01507 57 5PY 0.02167 0.01243 0.00073 -0.00321 -0.00142 58 5PZ 0.00000 -0.01406 0.00073 -0.00321 -0.00142 26 27 28 29 30 26 4PX 1.03856 27 4PY -0.01763 1.03856 28 4PZ -0.01763 -0.01763 1.03856 29 5PX 0.48121 -0.00927 -0.00927 0.22479 30 5PY -0.00927 0.48121 -0.00927 -0.00391 0.22479 31 5PZ -0.00927 -0.00927 0.48121 -0.00391 -0.00391 32 3 F 1S -0.00031 -0.00031 -0.00093 -0.00073 -0.00073 33 2S 0.00386 0.00386 -0.00465 0.00321 0.00321 34 3S -0.00099 -0.00099 0.02869 0.00142 0.00142 35 4PX -0.00953 -0.02061 -0.02627 -0.00488 -0.01602 36 4PY -0.02061 -0.00953 -0.02627 -0.01602 -0.00488 37 4PZ 0.02627 0.02627 -0.08762 0.00796 0.00796 38 5PX -0.00488 -0.01602 -0.00796 -0.00245 -0.00980 39 5PY -0.01602 -0.00488 -0.00796 -0.00980 -0.00245 40 5PZ 0.02423 0.02423 -0.07180 0.00885 0.00885 41 4 F 1S -0.00031 -0.00093 -0.00031 -0.00073 -0.00084 42 2S 0.00386 -0.00465 0.00386 0.00321 -0.00107 43 3S -0.00099 0.02869 -0.00099 0.00142 0.01507 44 4PX -0.00953 -0.02627 -0.02061 -0.00488 -0.02423 45 4PY 0.02627 -0.08762 0.02627 0.00796 -0.07180 46 4PZ -0.02061 -0.02627 -0.00953 -0.01602 -0.02423 47 5PX -0.00488 -0.00796 -0.01602 -0.00245 -0.00885 48 5PY 0.02423 -0.07180 0.02423 0.00885 -0.04799 49 5PZ -0.01602 -0.00796 -0.00488 -0.00980 -0.00885 50 5 F 1S -0.00093 -0.00031 -0.00031 -0.00084 -0.00073 51 2S -0.00465 0.00386 0.00386 -0.00107 0.00321 52 3S 0.02869 -0.00099 -0.00099 0.01507 0.00142 53 4PX -0.08762 0.02627 0.02627 -0.07180 0.00796 54 4PY -0.02627 -0.00953 -0.02061 -0.02423 -0.00488 55 4PZ -0.02627 -0.02061 -0.00953 -0.02423 -0.01602 56 5PX -0.07180 0.02423 0.02423 -0.04799 0.00885 57 5PY -0.00796 -0.00488 -0.01602 -0.00885 -0.00245 58 5PZ -0.00796 -0.01602 -0.00488 -0.00885 -0.00980 31 32 33 34 35 31 5PZ 0.22479 32 3 F 1S -0.00084 2.12611 33 2S -0.00107 -0.27437 0.62014 34 3S 0.01507 -0.26952 0.57788 0.54305 35 4PX -0.02423 0.00803 -0.02716 -0.01391 1.03856 36 4PY -0.02423 0.00803 -0.02716 -0.01391 -0.01763 37 4PZ -0.07180 -0.00803 0.02716 0.01391 0.01763 38 5PX -0.00885 0.00091 -0.00899 -0.00107 0.48121 39 5PY -0.00885 0.00091 -0.00899 -0.00107 -0.00927 40 5PZ -0.04799 -0.00091 0.00899 0.00107 0.00927 41 4 F 1S -0.00073 -0.00024 0.00046 0.00076 0.00093 42 2S 0.00321 0.00046 -0.00056 -0.00130 0.00465 43 3S 0.00142 0.00076 -0.00130 -0.00325 -0.02869 44 4PX -0.01602 0.00093 0.00465 -0.02869 -0.08762 45 4PY 0.00796 -0.00031 0.00386 -0.00099 -0.02627 46 4PZ -0.00488 0.00031 -0.00386 0.00099 0.02627 47 5PX -0.00980 0.00084 0.00107 -0.01507 -0.07180 48 5PY 0.00885 -0.00073 0.00321 0.00142 -0.00796 49 5PZ -0.00245 0.00073 -0.00321 -0.00142 0.00796 50 5 F 1S -0.00073 -0.00024 0.00046 0.00076 0.00031 51 2S 0.00321 0.00046 -0.00056 -0.00130 -0.00386 52 3S 0.00142 0.00076 -0.00130 -0.00325 0.00099 53 4PX 0.00796 -0.00031 0.00386 -0.00099 -0.00953 54 4PY -0.01602 0.00093 0.00465 -0.02869 0.02627 55 4PZ -0.00488 0.00031 -0.00386 0.00099 0.02061 56 5PX 0.00885 -0.00073 0.00321 0.00142 -0.00488 57 5PY -0.00980 0.00084 0.00107 -0.01507 0.02423 58 5PZ -0.00245 0.00073 -0.00321 -0.00142 0.01602 36 37 38 39 40 36 4PY 1.03856 37 4PZ 0.01763 1.03856 38 5PX -0.00927 0.00927 0.22479 39 5PY 0.48121 0.00927 -0.00391 0.22479 40 5PZ 0.00927 0.48121 0.00391 0.00391 0.22479 41 4 F 1S 0.00031 -0.00031 0.00084 0.00073 -0.00073 42 2S -0.00386 0.00386 0.00107 -0.00321 0.00321 43 3S 0.00099 -0.00099 -0.01507 -0.00142 0.00142 44 4PX 0.02627 -0.02627 -0.07180 0.00796 -0.00796 45 4PY -0.00953 0.02061 -0.02423 -0.00488 0.01602 46 4PZ 0.02061 -0.00953 0.02423 0.01602 -0.00488 47 5PX 0.02423 -0.02423 -0.04799 0.00885 -0.00885 48 5PY -0.00488 0.01602 -0.00885 -0.00245 0.00980 49 5PZ 0.01602 -0.00488 0.00885 0.00980 -0.00245 50 5 F 1S 0.00093 -0.00031 0.00073 0.00084 -0.00073 51 2S 0.00465 0.00386 -0.00321 0.00107 0.00321 52 3S -0.02869 -0.00099 -0.00142 -0.01507 0.00142 53 4PX -0.02627 0.02061 -0.00488 -0.02423 0.01602 54 4PY -0.08762 -0.02627 0.00796 -0.07180 -0.00796 55 4PZ 0.02627 -0.00953 0.01602 0.02423 -0.00488 56 5PX -0.00796 0.01602 -0.00245 -0.00885 0.00980 57 5PY -0.07180 -0.02423 0.00885 -0.04799 -0.00885 58 5PZ 0.00796 -0.00488 0.00980 0.00885 -0.00245 41 42 43 44 45 41 4 F 1S 2.12611 42 2S -0.27437 0.62014 43 3S -0.26952 0.57788 0.54305 44 4PX 0.00803 -0.02716 -0.01391 1.03856 45 4PY -0.00803 0.02716 0.01391 0.01763 1.03856 46 4PZ 0.00803 -0.02716 -0.01391 -0.01763 0.01763 47 5PX 0.00091 -0.00899 -0.00107 0.48121 0.00927 48 5PY -0.00091 0.00899 0.00107 0.00927 0.48121 49 5PZ 0.00091 -0.00899 -0.00107 -0.00927 0.00927 50 5 F 1S -0.00024 0.00046 0.00076 0.00031 -0.00031 51 2S 0.00046 -0.00056 -0.00130 -0.00386 0.00386 52 3S 0.00076 -0.00130 -0.00325 0.00099 -0.00099 53 4PX -0.00031 0.00386 -0.00099 -0.00953 0.02061 54 4PY 0.00031 -0.00386 0.00099 0.02061 -0.00953 55 4PZ 0.00093 0.00465 -0.02869 0.02627 -0.02627 56 5PX -0.00073 0.00321 0.00142 -0.00488 0.01602 57 5PY 0.00073 -0.00321 -0.00142 0.01602 -0.00488 58 5PZ 0.00084 0.00107 -0.01507 0.02423 -0.02423 46 47 48 49 50 46 4PZ 1.03856 47 5PX -0.00927 0.22479 48 5PY 0.00927 0.00391 0.22479 49 5PZ 0.48121 -0.00391 0.00391 0.22479 50 5 F 1S 0.00093 0.00073 -0.00073 0.00084 2.12611 51 2S 0.00465 -0.00321 0.00321 0.00107 -0.27437 52 3S -0.02869 -0.00142 0.00142 -0.01507 -0.26952 53 4PX -0.02627 -0.00488 0.01602 -0.02423 -0.00803 54 4PY 0.02627 0.01602 -0.00488 0.02423 0.00803 55 4PZ -0.08762 0.00796 -0.00796 -0.07180 0.00803 56 5PX -0.00796 -0.00245 0.00980 -0.00885 -0.00091 57 5PY 0.00796 0.00980 -0.00245 0.00885 0.00091 58 5PZ -0.07180 0.00885 -0.00885 -0.04799 0.00091 51 52 53 54 55 51 2S 0.62014 52 3S 0.57788 0.54305 53 4PX 0.02716 0.01391 1.03856 54 4PY -0.02716 -0.01391 0.01763 1.03856 55 4PZ -0.02716 -0.01391 0.01763 -0.01763 1.03856 56 5PX 0.00899 0.00107 0.48121 0.00927 0.00927 57 5PY -0.00899 -0.00107 0.00927 0.48121 -0.00927 58 5PZ -0.00899 -0.00107 0.00927 -0.00927 0.48121 56 57 58 56 5PX 0.22479 57 5PY 0.00391 0.22479 58 5PZ 0.00391 -0.00391 0.22479 Full Mulliken population analysis: 1 2 3 4 5 1 1 Ti 1S 2.01033 2 2S 0.02719 0.13052 3 3S 0.00765 -0.04331 0.03596 4 4PX 0.00000 0.00000 0.00000 2.10508 5 4PY 0.00000 0.00000 0.00000 0.00000 2.10508 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00397 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00397 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00031 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00031 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.00002 -0.00018 -0.00006 0.00003 0.00003 24 2S -0.00044 0.00218 0.00083 -0.00067 -0.00067 25 3S -0.00282 0.00270 0.00230 -0.00459 -0.00459 26 4PX -0.00039 0.00278 -0.00075 0.00011 -0.00178 27 4PY -0.00039 0.00278 -0.00075 -0.00178 0.00011 28 4PZ -0.00039 0.00278 -0.00075 -0.00178 -0.00178 29 5PX -0.00283 0.00253 -0.00188 -0.00038 -0.00658 30 5PY -0.00283 0.00253 -0.00188 -0.00658 -0.00038 31 5PZ -0.00283 0.00253 -0.00188 -0.00658 -0.00658 32 3 F 1S 0.00002 -0.00018 -0.00006 0.00003 0.00003 33 2S -0.00044 0.00218 0.00083 -0.00067 -0.00067 34 3S -0.00282 0.00270 0.00230 -0.00459 -0.00459 35 4PX -0.00039 0.00278 -0.00075 0.00011 -0.00178 36 4PY -0.00039 0.00278 -0.00075 -0.00178 0.00011 37 4PZ -0.00039 0.00278 -0.00075 -0.00178 -0.00178 38 5PX -0.00283 0.00253 -0.00188 -0.00038 -0.00658 39 5PY -0.00283 0.00253 -0.00188 -0.00658 -0.00038 40 5PZ -0.00283 0.00253 -0.00188 -0.00658 -0.00658 41 4 F 1S 0.00002 -0.00018 -0.00006 0.00003 0.00003 42 2S -0.00044 0.00218 0.00083 -0.00067 -0.00067 43 3S -0.00282 0.00270 0.00230 -0.00459 -0.00459 44 4PX -0.00039 0.00278 -0.00075 0.00011 -0.00178 45 4PY -0.00039 0.00278 -0.00075 -0.00178 0.00011 46 4PZ -0.00039 0.00278 -0.00075 -0.00178 -0.00178 47 5PX -0.00283 0.00253 -0.00188 -0.00038 -0.00658 48 5PY -0.00283 0.00253 -0.00188 -0.00658 -0.00038 49 5PZ -0.00283 0.00253 -0.00188 -0.00658 -0.00658 50 5 F 1S 0.00002 -0.00018 -0.00006 0.00003 0.00003 51 2S -0.00044 0.00218 0.00083 -0.00067 -0.00067 52 3S -0.00282 0.00270 0.00230 -0.00459 -0.00459 53 4PX -0.00039 0.00278 -0.00075 0.00011 -0.00178 54 4PY -0.00039 0.00278 -0.00075 -0.00178 0.00011 55 4PZ -0.00039 0.00278 -0.00075 -0.00178 -0.00178 56 5PX -0.00283 0.00253 -0.00188 -0.00038 -0.00658 57 5PY -0.00283 0.00253 -0.00188 -0.00658 -0.00038 58 5PZ -0.00283 0.00253 -0.00188 -0.00658 -0.00658 6 7 8 9 10 6 4PZ 2.10508 7 5PX 0.00000 0.02015 8 5PY 0.00000 0.00000 0.02015 9 5PZ -0.00397 0.00000 0.00000 0.02015 10 6PX 0.00000 -0.00246 0.00000 0.00000 0.00086 11 6PY 0.00000 0.00000 -0.00246 0.00000 0.00000 12 6PZ 0.00031 0.00000 0.00000 -0.00246 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.00003 -0.00014 -0.00014 -0.00014 0.00000 24 2S -0.00067 0.00176 0.00176 0.00176 -0.00005 25 3S -0.00459 0.00420 0.00420 0.00420 -0.00020 26 4PX -0.00178 0.00218 0.00046 0.00046 -0.00017 27 4PY -0.00178 0.00046 0.00218 0.00046 -0.00002 28 4PZ 0.00011 0.00046 0.00046 0.00218 -0.00002 29 5PX -0.00658 0.00496 0.00115 0.00115 -0.00042 30 5PY -0.00658 0.00115 0.00496 0.00115 -0.00006 31 5PZ -0.00038 0.00115 0.00115 0.00496 -0.00006 32 3 F 1S 0.00003 -0.00014 -0.00014 -0.00014 0.00000 33 2S -0.00067 0.00176 0.00176 0.00176 -0.00005 34 3S -0.00459 0.00420 0.00420 0.00420 -0.00020 35 4PX -0.00178 0.00218 0.00046 0.00046 -0.00017 36 4PY -0.00178 0.00046 0.00218 0.00046 -0.00002 37 4PZ 0.00011 0.00046 0.00046 0.00218 -0.00002 38 5PX -0.00658 0.00496 0.00115 0.00115 -0.00042 39 5PY -0.00658 0.00115 0.00496 0.00115 -0.00006 40 5PZ -0.00038 0.00115 0.00115 0.00496 -0.00006 41 4 F 1S 0.00003 -0.00014 -0.00014 -0.00014 0.00000 42 2S -0.00067 0.00176 0.00176 0.00176 -0.00005 43 3S -0.00459 0.00420 0.00420 0.00420 -0.00020 44 4PX -0.00178 0.00218 0.00046 0.00046 -0.00017 45 4PY -0.00178 0.00046 0.00218 0.00046 -0.00002 46 4PZ 0.00011 0.00046 0.00046 0.00218 -0.00002 47 5PX -0.00658 0.00496 0.00115 0.00115 -0.00042 48 5PY -0.00658 0.00115 0.00496 0.00115 -0.00006 49 5PZ -0.00038 0.00115 0.00115 0.00496 -0.00006 50 5 F 1S 0.00003 -0.00014 -0.00014 -0.00014 0.00000 51 2S -0.00067 0.00176 0.00176 0.00176 -0.00005 52 3S -0.00459 0.00420 0.00420 0.00420 -0.00020 53 4PX -0.00178 0.00218 0.00046 0.00046 -0.00017 54 4PY -0.00178 0.00046 0.00218 0.00046 -0.00002 55 4PZ 0.00011 0.00046 0.00046 0.00218 -0.00002 56 5PX -0.00658 0.00496 0.00115 0.00115 -0.00042 57 5PY -0.00658 0.00115 0.00496 0.00115 -0.00006 58 5PZ -0.00038 0.00115 0.00115 0.00496 -0.00006 11 12 13 14 15 11 6PY 0.00086 12 6PZ 0.00000 0.00086 13 7D 0 0.00000 0.00000 0.17531 14 7D+1 0.00000 0.00000 0.00000 0.28458 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.28458 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.01969 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00452 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00452 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 F 1S 0.00000 0.00000 0.00000 -0.00002 -0.00002 24 2S -0.00005 -0.00005 0.00000 0.00027 0.00027 25 3S -0.00020 -0.00020 0.00000 0.00062 0.00062 26 4PX -0.00002 -0.00002 0.00094 0.00277 0.01093 27 4PY -0.00017 -0.00002 0.00094 0.01093 0.00277 28 4PZ -0.00002 -0.00017 0.00377 0.00277 0.00277 29 5PX -0.00006 -0.00006 0.00170 0.00118 0.01108 30 5PY -0.00042 -0.00006 0.00170 0.01108 0.00118 31 5PZ -0.00006 -0.00042 0.00679 0.00118 0.00118 32 3 F 1S 0.00000 0.00000 0.00000 -0.00002 -0.00002 33 2S -0.00005 -0.00005 0.00000 0.00027 0.00027 34 3S -0.00020 -0.00020 0.00000 0.00062 0.00062 35 4PX -0.00002 -0.00002 0.00094 0.00277 0.01093 36 4PY -0.00017 -0.00002 0.00094 0.01093 0.00277 37 4PZ -0.00002 -0.00017 0.00377 0.00277 0.00277 38 5PX -0.00006 -0.00006 0.00170 0.00118 0.01108 39 5PY -0.00042 -0.00006 0.00170 0.01108 0.00118 40 5PZ -0.00006 -0.00042 0.00679 0.00118 0.00118 41 4 F 1S 0.00000 0.00000 0.00000 -0.00002 -0.00002 42 2S -0.00005 -0.00005 0.00000 0.00027 0.00027 43 3S -0.00020 -0.00020 0.00000 0.00062 0.00062 44 4PX -0.00002 -0.00002 0.00094 0.00277 0.01093 45 4PY -0.00017 -0.00002 0.00094 0.01093 0.00277 46 4PZ -0.00002 -0.00017 0.00377 0.00277 0.00277 47 5PX -0.00006 -0.00006 0.00170 0.00118 0.01108 48 5PY -0.00042 -0.00006 0.00170 0.01108 0.00118 49 5PZ -0.00006 -0.00042 0.00679 0.00118 0.00118 50 5 F 1S 0.00000 0.00000 0.00000 -0.00002 -0.00002 51 2S -0.00005 -0.00005 0.00000 0.00027 0.00027 52 3S -0.00020 -0.00020 0.00000 0.00062 0.00062 53 4PX -0.00002 -0.00002 0.00094 0.00277 0.01093 54 4PY -0.00017 -0.00002 0.00094 0.01093 0.00277 55 4PZ -0.00002 -0.00017 0.00377 0.00277 0.00277 56 5PX -0.00006 -0.00006 0.00170 0.00118 0.01108 57 5PY -0.00042 -0.00006 0.00170 0.01108 0.00118 58 5PZ -0.00006 -0.00042 0.00679 0.00118 0.00118 16 17 18 19 20 16 7D+2 0.17531 17 7D-2 0.00000 0.28458 18 8D 0 0.00000 0.00000 0.02375 19 8D+1 0.00000 0.00000 0.00000 0.00868 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00868 21 8D+2 0.01969 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00452 0.00000 0.00000 0.00000 23 2 F 1S 0.00000 -0.00002 0.00000 -0.00006 -0.00006 24 2S 0.00000 0.00027 0.00000 0.00098 0.00098 25 3S 0.00000 0.00062 0.00000 0.00056 0.00056 26 4PX 0.00282 0.00277 0.00148 0.00047 0.00219 27 4PY 0.00282 0.00277 0.00148 0.00219 0.00047 28 4PZ 0.00000 0.01093 0.00591 0.00047 0.00047 29 5PX 0.00510 0.00118 0.00215 0.00148 0.00252 30 5PY 0.00510 0.00118 0.00215 0.00252 0.00148 31 5PZ 0.00000 0.01108 0.00862 0.00148 0.00148 32 3 F 1S 0.00000 -0.00002 0.00000 -0.00006 -0.00006 33 2S 0.00000 0.00027 0.00000 0.00098 0.00098 34 3S 0.00000 0.00062 0.00000 0.00056 0.00056 35 4PX 0.00282 0.00277 0.00148 0.00047 0.00219 36 4PY 0.00282 0.00277 0.00148 0.00219 0.00047 37 4PZ 0.00000 0.01093 0.00591 0.00047 0.00047 38 5PX 0.00510 0.00118 0.00215 0.00148 0.00252 39 5PY 0.00510 0.00118 0.00215 0.00252 0.00148 40 5PZ 0.00000 0.01108 0.00862 0.00148 0.00148 41 4 F 1S 0.00000 -0.00002 0.00000 -0.00006 -0.00006 42 2S 0.00000 0.00027 0.00000 0.00098 0.00098 43 3S 0.00000 0.00062 0.00000 0.00056 0.00056 44 4PX 0.00282 0.00277 0.00148 0.00047 0.00219 45 4PY 0.00282 0.00277 0.00148 0.00219 0.00047 46 4PZ 0.00000 0.01093 0.00591 0.00047 0.00047 47 5PX 0.00510 0.00118 0.00215 0.00148 0.00252 48 5PY 0.00510 0.00118 0.00215 0.00252 0.00148 49 5PZ 0.00000 0.01108 0.00862 0.00148 0.00148 50 5 F 1S 0.00000 -0.00002 0.00000 -0.00006 -0.00006 51 2S 0.00000 0.00027 0.00000 0.00098 0.00098 52 3S 0.00000 0.00062 0.00000 0.00056 0.00056 53 4PX 0.00282 0.00277 0.00148 0.00047 0.00219 54 4PY 0.00282 0.00277 0.00148 0.00219 0.00047 55 4PZ 0.00000 0.01093 0.00591 0.00047 0.00047 56 5PX 0.00510 0.00118 0.00215 0.00148 0.00252 57 5PY 0.00510 0.00118 0.00215 0.00252 0.00148 58 5PZ 0.00000 0.01108 0.00862 0.00148 0.00148 21 22 23 24 25 21 8D+2 0.02375 22 8D-2 0.00000 0.00868 23 2 F 1S 0.00000 -0.00006 2.12611 24 2S 0.00000 0.00098 -0.07658 0.62014 25 3S 0.00000 0.00056 -0.04935 0.45560 0.54305 26 4PX 0.00444 0.00047 0.00000 0.00000 0.00000 27 4PY 0.00444 0.00047 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00219 0.00000 0.00000 0.00000 29 5PX 0.00646 0.00148 0.00000 0.00000 0.00000 30 5PY 0.00646 0.00148 0.00000 0.00000 0.00000 31 5PZ 0.00000 0.00252 0.00000 0.00000 0.00000 32 3 F 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 33 2S 0.00000 0.00098 0.00000 0.00000 0.00000 34 3S 0.00000 0.00056 0.00000 0.00000 -0.00002 35 4PX 0.00444 0.00047 0.00000 0.00000 0.00000 36 4PY 0.00444 0.00047 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00219 0.00000 0.00000 0.00000 38 5PX 0.00646 0.00148 0.00000 -0.00001 -0.00003 39 5PY 0.00646 0.00148 0.00000 -0.00001 -0.00003 40 5PZ 0.00000 0.00252 0.00000 0.00000 0.00000 41 4 F 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 42 2S 0.00000 0.00098 0.00000 0.00000 0.00000 43 3S 0.00000 0.00056 0.00000 0.00000 -0.00002 44 4PX 0.00444 0.00047 0.00000 0.00000 0.00000 45 4PY 0.00444 0.00047 0.00000 0.00000 0.00000 46 4PZ 0.00000 0.00219 0.00000 0.00000 0.00000 47 5PX 0.00646 0.00148 0.00000 -0.00001 -0.00003 48 5PY 0.00646 0.00148 0.00000 0.00000 0.00000 49 5PZ 0.00000 0.00252 0.00000 -0.00001 -0.00003 50 5 F 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 51 2S 0.00000 0.00098 0.00000 0.00000 0.00000 52 3S 0.00000 0.00056 0.00000 0.00000 -0.00002 53 4PX 0.00444 0.00047 0.00000 0.00000 0.00000 54 4PY 0.00444 0.00047 0.00000 0.00000 0.00000 55 4PZ 0.00000 0.00219 0.00000 0.00000 0.00000 56 5PX 0.00646 0.00148 0.00000 0.00000 0.00000 57 5PY 0.00646 0.00148 0.00000 -0.00001 -0.00003 58 5PZ 0.00000 0.00252 0.00000 -0.00001 -0.00003 26 27 28 29 30 26 4PX 1.03856 27 4PY 0.00000 1.03856 28 4PZ 0.00000 0.00000 1.03856 29 5PX 0.23793 0.00000 0.00000 0.22479 30 5PY 0.00000 0.23793 0.00000 0.00000 0.22479 31 5PZ 0.00000 0.00000 0.23793 0.00000 0.00000 32 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 34 3S 0.00000 0.00000 0.00000 -0.00003 -0.00003 35 4PX 0.00000 0.00000 0.00000 0.00002 0.00008 36 4PY 0.00000 0.00000 0.00000 0.00008 0.00002 37 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00002 0.00008 0.00000 0.00013 0.00070 39 5PY 0.00008 0.00002 0.00000 0.00070 0.00013 40 5PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 41 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 43 3S 0.00000 0.00000 0.00000 -0.00003 0.00000 44 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 45 4PY 0.00000 0.00000 0.00000 0.00000 -0.00006 46 4PZ 0.00000 0.00000 0.00000 0.00008 0.00000 47 5PX 0.00002 0.00000 0.00008 0.00013 0.00000 48 5PY 0.00000 -0.00006 0.00000 0.00000 -0.00085 49 5PZ 0.00008 0.00000 0.00002 0.00070 0.00000 50 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 52 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 53 4PX 0.00000 0.00000 0.00000 -0.00006 0.00000 54 4PY 0.00000 0.00000 0.00000 0.00000 0.00002 55 4PZ 0.00000 0.00000 0.00000 0.00000 0.00008 56 5PX -0.00006 0.00000 0.00000 -0.00085 0.00000 57 5PY 0.00000 0.00002 0.00008 0.00000 0.00013 58 5PZ 0.00000 0.00008 0.00002 0.00000 0.00070 31 32 33 34 35 31 5PZ 0.22479 32 3 F 1S 0.00000 2.12611 33 2S 0.00000 -0.07658 0.62014 34 3S 0.00000 -0.04935 0.45560 0.54305 35 4PX 0.00000 0.00000 0.00000 0.00000 1.03856 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ -0.00006 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00000 0.00000 0.00000 0.00000 0.23793 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ -0.00085 0.00000 0.00000 0.00000 0.00000 41 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S -0.00001 0.00000 0.00000 0.00000 0.00000 43 3S -0.00003 0.00000 0.00000 -0.00002 0.00000 44 4PX 0.00008 0.00000 0.00000 0.00000 0.00000 45 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 47 5PX 0.00070 0.00000 0.00000 0.00000 -0.00006 48 5PY 0.00000 0.00000 -0.00001 -0.00003 0.00000 49 5PZ 0.00013 0.00000 -0.00001 -0.00003 0.00000 50 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00001 0.00000 0.00000 0.00000 0.00000 52 3S -0.00003 0.00000 0.00000 -0.00002 0.00000 53 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 4PY 0.00008 0.00000 0.00000 0.00000 0.00000 55 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 56 5PX 0.00000 0.00000 -0.00001 -0.00003 0.00002 57 5PY 0.00070 0.00000 0.00000 0.00000 0.00000 58 5PZ 0.00013 0.00000 -0.00001 -0.00003 0.00008 36 37 38 39 40 36 4PY 1.03856 37 4PZ 0.00000 1.03856 38 5PX 0.00000 0.00000 0.22479 39 5PY 0.23793 0.00000 0.00000 0.22479 40 5PZ 0.00000 0.23793 0.00000 0.00000 0.22479 41 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 43 3S 0.00000 0.00000 0.00000 -0.00003 -0.00003 44 4PX 0.00000 0.00000 -0.00006 0.00000 0.00000 45 4PY 0.00000 0.00000 0.00000 0.00002 0.00008 46 4PZ 0.00000 0.00000 0.00000 0.00008 0.00002 47 5PX 0.00000 0.00000 -0.00085 0.00000 0.00000 48 5PY 0.00002 0.00008 0.00000 0.00013 0.00070 49 5PZ 0.00008 0.00002 0.00000 0.00070 0.00013 50 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 52 3S 0.00000 0.00000 -0.00003 0.00000 -0.00003 53 4PX 0.00000 0.00000 0.00002 0.00000 0.00008 54 4PY 0.00000 0.00000 0.00000 -0.00006 0.00000 55 4PZ 0.00000 0.00000 0.00008 0.00000 0.00002 56 5PX 0.00000 0.00008 0.00013 0.00000 0.00070 57 5PY -0.00006 0.00000 0.00000 -0.00085 0.00000 58 5PZ 0.00000 0.00002 0.00070 0.00000 0.00013 41 42 43 44 45 41 4 F 1S 2.12611 42 2S -0.07658 0.62014 43 3S -0.04935 0.45560 0.54305 44 4PX 0.00000 0.00000 0.00000 1.03856 45 4PY 0.00000 0.00000 0.00000 0.00000 1.03856 46 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 5PX 0.00000 0.00000 0.00000 0.23793 0.00000 48 5PY 0.00000 0.00000 0.00000 0.00000 0.23793 49 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 53 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 5PX 0.00000 -0.00001 -0.00003 0.00002 0.00008 57 5PY 0.00000 -0.00001 -0.00003 0.00008 0.00002 58 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PZ 1.03856 47 5PX 0.00000 0.22479 48 5PY 0.00000 0.00000 0.22479 49 5PZ 0.23793 0.00000 0.00000 0.22479 50 5 F 1S 0.00000 0.00000 0.00000 0.00000 2.12611 51 2S 0.00000 -0.00001 -0.00001 0.00000 -0.07658 52 3S 0.00000 -0.00003 -0.00003 0.00000 -0.04935 53 4PX 0.00000 0.00002 0.00008 0.00000 0.00000 54 4PY 0.00000 0.00008 0.00002 0.00000 0.00000 55 4PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 56 5PX 0.00000 0.00013 0.00070 0.00000 0.00000 57 5PY 0.00000 0.00070 0.00013 0.00000 0.00000 58 5PZ -0.00006 0.00000 0.00000 -0.00085 0.00000 51 52 53 54 55 51 2S 0.62014 52 3S 0.45560 0.54305 53 4PX 0.00000 0.00000 1.03856 54 4PY 0.00000 0.00000 0.00000 1.03856 55 4PZ 0.00000 0.00000 0.00000 0.00000 1.03856 56 5PX 0.00000 0.00000 0.23793 0.00000 0.00000 57 5PY 0.00000 0.00000 0.00000 0.23793 0.00000 58 5PZ 0.00000 0.00000 0.00000 0.00000 0.23793 56 57 58 56 5PX 0.22479 57 5PY 0.00000 0.22479 58 5PZ 0.00000 0.00000 0.22479 Gross orbital populations: 1 1 1 Ti 1S 1.99352 2 2S 0.19692 3 3S -0.01894 4 4PX 2.01255 5 4PY 2.01255 6 4PZ 2.01255 7 5PX 0.07848 8 5PY 0.07848 9 5PZ 0.07848 10 6PX -0.00522 11 6PY -0.00522 12 6PZ -0.00522 13 7D 0 0.25835 14 7D+1 0.41227 15 7D-1 0.41227 16 7D+2 0.25835 17 7D-2 0.41227 18 8D 0 0.13064 19 8D+1 0.05356 20 8D-1 0.05356 21 8D+2 0.13064 22 8D-2 0.05356 23 2 F 1S 1.99942 24 2S 1.00856 25 3S 0.95301 26 4PX 1.30701 27 4PY 1.30701 28 4PZ 1.30701 29 5PX 0.48896 30 5PY 0.48896 31 5PZ 0.48896 32 3 F 1S 1.99942 33 2S 1.00856 34 3S 0.95301 35 4PX 1.30701 36 4PY 1.30701 37 4PZ 1.30701 38 5PX 0.48896 39 5PY 0.48896 40 5PZ 0.48896 41 4 F 1S 1.99942 42 2S 1.00856 43 3S 0.95301 44 4PX 1.30701 45 4PY 1.30701 46 4PZ 1.30701 47 5PX 0.48896 48 5PY 0.48896 49 5PZ 0.48896 50 5 F 1S 1.99942 51 2S 1.00856 52 3S 0.95301 53 4PX 1.30701 54 4PY 1.30701 55 4PZ 1.30701 56 5PX 0.48896 57 5PY 0.48896 58 5PZ 0.48896 Condensed to atoms (all electrons): 1 2 3 4 5 1 Ti 9.885201 0.179805 0.179805 0.179805 0.179805 2 F 0.179805 9.166295 0.000932 0.000932 0.000932 3 F 0.179805 0.000932 9.166295 0.000932 0.000932 4 F 0.179805 0.000932 0.000932 9.166295 0.000932 5 F 0.179805 0.000932 0.000932 0.000932 9.166295 Mulliken atomic charges: 1 1 Ti 1.395579 2 F -0.348895 3 F -0.348895 4 F -0.348895 5 F -0.348895 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ti 1.395579 2 F -0.348895 3 F -0.348895 4 F -0.348895 5 F -0.348895 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ti 2.564440 2 F -0.641110 3 F -0.641110 4 F -0.641110 5 F -0.641110 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ti 2.564440 2 F -0.641110 3 F -0.641110 4 F -0.641110 5 F -0.641110 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 486.1846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2900 YY= -39.2900 ZZ= -39.2900 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -8.0531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.9682 YYYY= -163.9682 ZZZZ= -163.9682 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.4945 XXZZ= -59.4945 YYZZ= -59.4945 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.192813828629D+02 E-N=-1.512682738088D+03 KE= 4.216294415406D+02 Symmetry A KE= 1.028005765011D+02 Symmetry B1 KE= 1.062762883465D+02 Symmetry B2 KE= 1.062762883465D+02 Symmetry B3 KE= 1.062762883465D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.75108 37.17441 2 (T2)--O -24.75107 37.17517 3 (T2)--O -24.75107 37.17517 4 (T2)--O -24.75107 37.17517 5 (A1)--O -2.57731 1.34067 6 (T2)--O -1.70300 2.37327 7 (T2)--O -1.70300 2.37327 8 (T2)--O -1.70300 2.37327 9 (A1)--O -1.21179 3.92761 10 (T2)--O -1.19938 4.02129 11 (T2)--O -1.19938 4.02129 12 (T2)--O -1.19938 4.02129 13 (T2)--O -0.52016 3.21692 14 (T2)--O -0.52016 3.21692 15 (T2)--O -0.52016 3.21692 16 (E)--O -0.50894 2.91005 17 (E)--O -0.50894 2.91005 18 (A1)--O -0.49134 3.13750 19 (T2)--O -0.47403 3.09625 20 (T2)--O -0.47403 3.09625 21 (T2)--O -0.47403 3.09625 22 (T1)--O -0.45735 3.25525 23 (T1)--O -0.45735 3.25525 24 (T1)--O -0.45735 3.25525 25 (E)--V -0.16444 4.37818 26 (E)--V -0.16444 4.37818 27 (T2)--V -0.12065 4.41129 28 (T2)--V -0.12065 4.41129 29 (T2)--V -0.12065 4.41129 30 (A1)--V -0.02681 0.66769 31 (T2)--V 0.00870 0.18855 32 (T2)--V 0.00870 0.18855 33 (T2)--V 0.00870 0.18855 34 (T2)--V 0.10425 0.89764 35 (T2)--V 0.10425 0.89764 36 (T2)--V 0.10425 0.89764 37 (T2)--V 0.28342 1.25180 38 (T2)--V 0.28342 1.25180 39 (T2)--V 0.28342 1.25180 40 (E)--V 0.28758 1.55779 41 (E)--V 0.28758 1.55779 42 (A1)--V 0.44052 2.76806 43 (T1)--V 0.84033 3.52536 44 (T1)--V 0.84033 3.52536 45 (T1)--V 0.84033 3.52536 46 (T2)--V 0.85044 3.53732 47 (T2)--V 0.85044 3.53732 48 (T2)--V 0.85044 3.53732 49 (T2)--V 1.00450 3.67942 50 (T2)--V 1.00450 3.67942 51 (T2)--V 1.00450 3.67942 52 (E)--V 1.13223 3.50186 53 (E)--V 1.13223 3.50186 54 (A1)--V 1.39539 4.21657 55 (T2)--V 1.65470 5.15406 56 (T2)--V 1.65470 5.15406 57 (T2)--V 1.65470 5.15406 58 (A1)--V 3.56788 3.32195 Total kinetic energy from orbitals= 4.216294415406D+02 Exact polarizability: 28.018 0.000 28.018 0.000 0.000 28.018 Approx polarizability: 47.725 0.000 47.725 0.000 0.000 47.725 24 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 3211 LenC2= 407 LenP2D= 3019. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Full mass-weighted force constant matrix: Low frequencies --- -0.0015 -0.0015 -0.0014 39.8557 39.8558 39.8558 Low frequencies --- 190.8589 190.8589 217.5453 Diagonal vibrational polarizability: 22.0821853 22.0821837 22.0821837 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E T2 Frequencies -- 190.8589 190.8589 217.5453 Red. masses -- 18.9984 18.9984 22.1038 Frc consts -- 0.4077 0.4077 0.6163 IR Inten -- 0.0000 0.0000 23.1381 Atom AN X Y Z X Y Z X Y Z 1 22 0.00 0.00 0.00 0.00 0.00 0.00 0.33 0.02 0.02 2 9 0.00 -0.35 0.35 0.41 -0.21 -0.20 -0.16 0.31 0.31 3 9 0.00 0.35 0.35 -0.41 0.21 -0.20 -0.21 0.26 -0.34 4 9 0.00 -0.35 -0.35 -0.41 -0.21 0.20 -0.21 -0.34 0.26 5 9 0.00 0.35 -0.35 0.41 0.21 0.20 -0.25 -0.29 -0.29 4 5 6 T2 T2 A1 Frequencies -- 217.5453 217.5453 717.6179 Red. masses -- 22.1038 22.1038 18.9984 Frc consts -- 0.6163 0.6163 5.7644 IR Inten -- 23.1381 23.1381 0.0000 Atom AN X Y Z X Y Z X Y Z 1 22 -0.03 0.23 0.23 0.00 0.23 -0.23 0.00 0.00 0.00 2 9 0.44 0.03 0.04 0.00 -0.36 0.36 -0.29 -0.29 -0.29 3 9 0.02 -0.39 -0.33 0.42 0.07 -0.07 0.29 0.29 -0.29 4 9 0.02 -0.33 -0.39 -0.42 0.07 -0.07 0.29 -0.29 0.29 5 9 -0.40 0.10 0.10 0.00 -0.36 0.36 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 822.8585 822.8585 822.8585 Red. masses -- 24.6638 24.6638 24.6638 Frc consts -- 9.8392 9.8392 9.8392 IR Inten -- 224.5572 224.5572 224.5572 Atom AN X Y Z X Y Z X Y Z 1 22 0.44 -0.02 -0.02 0.00 -0.31 0.31 0.03 0.31 0.31 2 9 -0.25 -0.22 -0.22 0.00 0.02 -0.02 -0.37 -0.39 -0.39 3 9 -0.28 -0.25 0.25 0.35 0.37 -0.37 -0.02 -0.04 0.00 4 9 -0.28 0.25 -0.25 -0.35 0.37 -0.37 -0.02 0.00 -0.04 5 9 -0.30 0.28 0.28 0.00 0.02 -0.02 0.33 -0.35 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 22 and mass 47.94795 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Molecular mass: 123.94156 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 560.87676 560.87676 560.87676 X 0.99970 -0.01620 -0.01820 Y 0.01553 0.99922 -0.03641 Z 0.01878 0.03611 0.99917 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15443 0.15443 0.15443 Rotational constants (GHZ): 3.21771 3.21771 3.21771 Zero-point vibrational energy 25244.5 (Joules/Mol) 6.03357 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 274.60 274.60 313.00 313.00 313.00 (Kelvin) 1032.49 1183.91 1183.91 1183.91 Zero-point correction= 0.009615 (Hartree/Particle) Thermal correction to Energy= 0.015521 Thermal correction to Enthalpy= 0.016465 Thermal correction to Gibbs Free Energy= -0.018372 Sum of electronic and zero-point Energies= -457.807269 Sum of electronic and thermal Energies= -457.801362 Sum of electronic and thermal Enthalpies= -457.800418 Sum of electronic and thermal Free Energies= -457.835256 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.740 17.747 73.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.358 Rotational 0.889 2.981 21.732 Vibrational 7.962 11.785 11.232 Vibration 1 0.634 1.852 2.219 Vibration 2 0.634 1.852 2.219 Vibration 3 0.646 1.814 1.979 Vibration 4 0.646 1.814 1.979 Vibration 5 0.646 1.814 1.979 Q Log10(Q) Ln(Q) Total Bot 0.282152D+09 8.450483 19.457956 Total V=0 0.746653D+13 12.873119 29.641451 Vib (Bot) 0.415180D-03 -3.381764 -7.786799 Vib (Bot) 1 0.104830D+01 0.020486 0.047172 Vib (Bot) 2 0.104830D+01 0.020486 0.047172 Vib (Bot) 3 0.910184D+00 -0.040871 -0.094108 Vib (Bot) 4 0.910184D+00 -0.040871 -0.094108 Vib (Bot) 5 0.910184D+00 -0.040871 -0.094108 Vib (V=0) 0.109868D+02 1.040872 2.396696 Vib (V=0) 1 0.166144D+01 0.220484 0.507683 Vib (V=0) 2 0.166144D+01 0.220484 0.507683 Vib (V=0) 3 0.153848D+01 0.187091 0.430793 Vib (V=0) 4 0.153848D+01 0.187091 0.430793 Vib (V=0) 5 0.153848D+01 0.187091 0.430793 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.542351D+08 7.734281 17.808839 Rotational 0.125304D+05 4.097966 9.435916 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 22 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.000000328 3 9 -0.000000309 0.000000000 0.000000109 4 9 0.000000155 0.000000268 0.000000109 5 9 0.000000155 -0.000000268 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000328 RMS 0.000000169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000328 RMS 0.000000207 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.32259 R2 0.01589 0.32259 R3 0.01589 0.01589 0.32259 R4 0.01589 0.01589 0.01589 0.32259 A1 -0.00495 -0.00495 0.00495 0.00495 0.09036 A2 -0.00495 0.00495 -0.00495 0.00495 -0.01611 A3 -0.00495 0.00495 0.00495 -0.00495 -0.01611 A4 0.00495 -0.00495 -0.00495 0.00495 -0.01611 A5 0.00495 -0.00495 0.00495 -0.00495 -0.01611 A6 0.00495 0.00495 -0.00495 -0.00495 -0.02593 A2 A3 A4 A5 A6 A2 0.09036 A3 -0.01611 0.09036 A4 -0.01611 -0.02593 0.09036 A5 -0.02593 -0.01611 -0.01611 0.09036 A6 -0.01611 -0.01611 -0.01611 -0.01611 0.09036 Eigenvalues --- 0.09665 0.09665 0.11527 0.11527 0.11527 Eigenvalues --- 0.30773 0.30773 0.30773 0.370251000.00000 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32729 0.00000 0.00000 0.00000 0.00000 3.32729 R2 3.32729 0.00000 0.00000 0.00000 0.00000 3.32729 R3 3.32729 0.00000 0.00000 0.00000 0.00000 3.32729 R4 3.32729 0.00000 0.00000 0.00000 0.00000 3.32729 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-5.806343D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7607 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7607 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7607 -DE/DX = 0.0 ! ! R4 R(1,5) 1.7607 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|LANL2DZ|F4Ti1|PCUSER|05-Dec-2008|0||#N Geom=A llCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq||TiF4 opt fre q mo||0,1|Ti,0.,0.,0.|F,0.,0.,1.76072664|F,1.6600289959,0.,-0.58690888 |F,-0.830014498,-1.4376272815,-0.58690888|F,-0.830014498,1.4376272815, -0.58690888||Version=IA32W-G03RevE.01|State=1-A1|HF=-457.8168836|RMSD= 2.542e-010|RMSF=1.693e-007|ZeroPoint=0.0096151|Thermal=0.0155212|Dipol e=0.,0.,0.|DipoleDeriv=2.5644397,0.,0.,0.,2.5644397,0.,0.,0.,2.5644397 ,-0.3724938,0.,0.,0.,-0.3724938,0.,0.,0.,-1.1783423,-1.0888035,0.,0.25 32538,0.,-0.3724938,0.,0.2532537,0.,-0.4620325,-0.5515712,-0.3101712,- 0.1266269,-0.3101712,-0.9097261,-0.2193242,-0.1266269,-0.2193242,-0.46 20325,-0.5515712,0.3101712,-0.1266269,0.3101712,-0.9097261,0.2193242,- 0.1266269,0.2193242,-0.4620325|Polar=28.017723,0.,28.017723,0.,0.,28.0 177231|PG=TD [O(Ti1),4C3(F1)]|NImag=0||0.48740403,0.,0.48740402,0.,0., 0.48740403,-0.02521693,0.,0.,0.01485395,0.,-0.02521692,0.,0.,0.0148539 5,0.,0.,-0.31511917,0.,0.,0.32258934,-0.28290781,0.,0.09110749,0.00572 066,0.,0.01597021,0.28839652,0.,-0.02521692,0.,0.,0.00118799,0.,0.,0.0 1485395,0.09110748,0.,-0.05742829,0.00725319,0.,-0.00249006,-0.0967119 0,0.,0.04904678,-0.08963965,-0.11158343,-0.04555375,0.00232116,0.00196 270,-0.00798510,-0.00560468,-0.00526797,-0.00082439,0.08323960,-0.1115 8343,-0.21848509,-0.07890140,0.00196270,0.00458749,-0.01383061,-0.0123 8539,0.00458749,0.00646065,0.11844741,0.22001088,-0.04555374,-0.078901 40,-0.05742829,-0.00362660,-0.00628145,-0.00249006,-0.00518290,0.00394 427,0.00543578,0.04835595,0.08375496,0.04904678,-0.08963965,0.11158343 ,-0.04555374,0.00232116,-0.00196270,-0.00798510,-0.00560468,0.00526797 ,-0.00082439,0.00968358,0.00355871,0.00600729,0.08323960,0.11158343,-0 .21848509,0.07890140,-0.00196270,0.00458749,0.01383061,0.01238539,0.00 458749,-0.00646066,-0.00355871,-0.01070077,-0.00251639,-0.11844741,0.2 2001088,-0.04555374,0.07890140,-0.05742828,-0.00362660,0.00628145,-0.0 0249006,-0.00518290,-0.00394427,0.00543578,0.00600729,0.00251638,0.005 43578,0.04835595,-0.08375496,0.04904678||0.,0.,0.,0.,0.,0.00000033,0.0 0000031,0.,-0.00000011,-0.00000015,-0.00000027,-0.00000011,-0.00000015 ,0.00000027,-0.00000011|||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 05 15:39:45 2008.