argument 1 = tcne.nw All connections between all procs tested: SUCCESS ============================== echo of input deck ============================== #JOBSUB nodes=4 #JOBSUB ppn=6 #JOBSUB walltime=00:20:00:00 #JOBSUB name=tcne title "Tetracyanoethylene dimer charge transfer" echo scratch_dir ./scratch permanent_dir ./perm start tcne echo ## ## Each fragment optimized with cc-pvdz/B3LYP ## geometry "bottom" units angstroms noautosym nocenter noautoz C -1.77576486 0.66496556 0.00004199 N -2.94676621 0.71379797 0.00004388 C -0.36046718 0.62491168 0.00003506 C 0.36049301 -0.62492429 -0.00004895 C 1.77579907 -0.66504145 -0.00006082 N 2.94680364 -0.71382258 -0.00006592 C -0.31262746 -1.87038951 -0.00011201 N -0.85519492 -2.90926164 -0.00016331 C 0.31276207 1.87031662 0.00010870 N 0.85498782 2.90938919 0.00016857 end geometry "top" units angstroms noautosym nocenter noautoz C -1.77576486 0.66496556 3.00004199 N -2.94676621 0.71379797 3.00004388 C -0.36046718 0.62491168 3.00003506 C 0.36049301 -0.62492429 2.99995105 C 1.77579907 -0.66504145 2.99993918 N 2.94680364 -0.71382258 2.99993408 C -0.31262746 -1.87038951 2.99988799 N -0.85519492 -2.90926164 2.99983669 C 0.31276207 1.87031662 3.00010870 N 0.85498782 2.90938919 3.00016857 end ## dimer geometry is the union of bottom and top geometry geometry "dimer" units angstroms noautosym nocenter noautoz C -1.77576486 0.66496556 0.00004199 N -2.94676621 0.71379797 0.00004388 C -0.36046718 0.62491168 0.00003506 C 0.36049301 -0.62492429 -0.00004895 C 1.77579907 -0.66504145 -0.00006082 N 2.94680364 -0.71382258 -0.00006592 C -0.31262746 -1.87038951 -0.00011201 N -0.85519492 -2.90926164 -0.00016331 C 0.31276207 1.87031662 0.00010870 N 0.85498782 2.90938919 0.00016857 #--- C -1.77576486 0.66496556 3.00004199 N -2.94676621 0.71379797 3.00004388 C -0.36046718 0.62491168 3.00003506 C 0.36049301 -0.62492429 2.99995105 C 1.77579907 -0.66504145 2.99993918 N 2.94680364 -0.71382258 2.99993408 C -0.31262746 -1.87038951 2.99988799 N -0.85519492 -2.90926164 2.99983669 C 0.31276207 1.87031662 3.00010870 N 0.85498782 2.90938919 3.00016857 end ## ## C, N: 3-21++G ## basis spherical C S 172.2560000 0.0617669 25.9109000 0.3587940 5.5333500 0.7007130 C SP 3.6649800 -0.3958970 0.2364600 0.7705450 1.2158400 0.8606190 C SP 0.1958570 1.0000000 1.0000000 C SP 0.0438000 1.0000000 1.0000000 N S 242.7660000 0.0598657 36.4851000 0.3529550 7.8144900 0.7065130 N SP 5.4252200 -0.4133010 0.2379720 1.1491500 1.2244200 0.8589530 N SP 0.2832050 1.0000000 1.0000000 N SP 0.0639000 1.0000000 1.0000000 end ## ## Charge density fitting basis. ## basis "cd basis" C S 5.91553927E+02 0.31582020 1.72117940E+02 0.87503863 5.47992590E+01 2.30760524 C S 1.89590940E+01 1.0000000 C S 7.05993000E+00 1.0000000 C S 2.79484900E+00 1.0000000 C S 1.15863400E+00 1.0000000 C S 4.94324000E-01 1.0000000 C S 2.12969000E-01 1.0000000 C P 3.27847358E-01 1.0000000 C P 7.86833659E-01 1.0000000 C P 1.97101832E+00 1.0000000 C D 4.01330100E+00 1.0000000 C D 1.24750500E+00 1.0000000 C D 4.08148000E-01 1.0000000 C F 9.00000000E-01 1.0000000 N S 7.91076935E+02 0.41567506 2.29450184E+02 1.14750694 7.28869600E+01 3.01935767 N S 2.51815960E+01 1.0000000 N S 9.37169700E+00 1.0000000 N S 3.71065500E+00 1.0000000 N S 1.53946300E+00 1.0000000 N S 6.57553000E-01 1.0000000 N S 2.83654000E-01 1.0000000 N P 4.70739194E-01 1.0000000 N P 1.12977407E+00 1.0000000 N P 2.83008403E+00 1.0000000 N D 5.83298650E+00 1.0000000 N D 1.73268650E+00 1.0000000 N D 5.45242500E-01 1.0000000 N F 1.82648000E+00 1.0000000 end ## ## Universal DFT parameters. Note, we are doing open-shell even for ## the neutral fragment so the movecs have the correct size. ## ## We are using the CAM-B3LYP functional (no need to use "direct" ## since we are doing CD fitting). ## dft xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 cam 0.33 cam_alpha 0.19 cam_beta 0.46 odft convergence density 1d-9 grid fine maxiter 1000 end ## ## Converge bottom fragment with extra electron and top fragment as ## neutral. ## charge -1 set geometry "bottom" dft mult 2 vectors input atomic output "bottom.movecs" end task dft energy charge 0 set geometry "top" dft mult 1 vectors input atomic output "top.movecs" end task dft energy ## ## Assemble the two fragments but don't do SCF--this keeps the system ## in a far-from-equilibrium state from which we will watch the ## dynamics. ## charge -1 set geometry "dimer" dft mult 2 vectors input fragment "bottom.movecs" "top.movecs" output "dimer.movecs" noscf end task dft energy ## ## Now do RT-TDDFT from this crazy state without any electric fields. ## rt_tddft tmax 500.0 dt 0.2 load vectors "dimer.movecs" print dipole field energy s2 charge end task dft rt_tddft ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.1.1 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2012 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = cu01n112 program = /scratch/nwchem date = Wed May 15 18:07:33 2013 compiled = Wed_May_15_13:55:12_2013 source = /home/lopata/nwchem/nwchem-trunk nwchem branch = Development nwchem revision = 23887 ga revision = 10306 input = tcne.nw prefix = tcne. data base = ./perm/tcne.db status = startup nproc = 24 time left = 71993s Memory information ------------------ heap = 104857601 doubles = 800.0 Mbytes stack = 104857601 doubles = 800.0 Mbytes global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) total = 419430402 doubles = 3200.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = ./perm 0 scratch = ./scratch NWChem Input Module ------------------- Tetracyanoethylene dimer charge transfer ---------------------------------------- Scaling coordinates for geometry "bottom" by 1.889725989 (inverse scale = 0.529177249) Geometry "bottom" -> "" ----------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -1.77576486 0.66496556 0.00004199 2 N 7.0000 -2.94676621 0.71379797 0.00004388 3 C 6.0000 -0.36046718 0.62491168 0.00003506 4 C 6.0000 0.36049301 -0.62492429 -0.00004895 5 C 6.0000 1.77579907 -0.66504145 -0.00006082 6 N 7.0000 2.94680364 -0.71382258 -0.00006592 7 C 6.0000 -0.31262746 -1.87038951 -0.00011201 8 N 7.0000 -0.85519492 -2.90926164 -0.00016331 9 C 6.0000 0.31276207 1.87031662 0.00010870 10 N 7.0000 0.85498782 2.90938919 0.00016857 Atomic Mass ----------- C 12.000000 N 14.003070 Effective nuclear repulsion energy (a.u.) 372.1695025761 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000373977 -0.0004681985 -0.0006304882 XYZ format geometry ------------------- 10 bottom C -1.77576486 0.66496556 0.00004199 N -2.94676621 0.71379797 0.00004388 C -0.36046718 0.62491168 0.00003506 C 0.36049301 -0.62492429 -0.00004895 C 1.77579907 -0.66504145 -0.00006082 N 2.94680364 -0.71382258 -0.00006592 C -0.31262746 -1.87038951 -0.00011201 N -0.85519492 -2.90926164 -0.00016331 C 0.31276207 1.87031662 0.00010870 N 0.85498782 2.90938919 0.00016857 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 C | 2.21479 | 1.17202 3 C | 1 C | 2.67560 | 1.41586 4 C | 3 C | 2.72663 | 1.44287 5 C | 4 C | 2.67561 | 1.41587 6 N | 5 C | 2.21480 | 1.17202 7 C | 4 C | 2.67533 | 1.41572 8 N | 7 C | 2.21480 | 1.17202 9 C | 3 C | 2.67533 | 1.41572 10 N | 9 C | 2.21484 | 1.17204 ------------------------------------------------------------------------------ number of included internuclear distances: 9 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 N | 1 C | 3 C | 179.23 1 C | 3 C | 4 C | 121.60 1 C | 3 C | 9 C | 116.77 4 C | 3 C | 9 C | 121.63 3 C | 4 C | 5 C | 121.60 3 C | 4 C | 7 C | 121.63 5 C | 4 C | 7 C | 116.77 4 C | 5 C | 6 N | 179.24 4 C | 7 C | 8 N | 179.19 3 C | 9 C | 10 N | 179.16 ------------------------------------------------------------------------------ number of included internuclear angles: 10 ============================================================================== Scaling coordinates for geometry "top" by 1.889725989 (inverse scale = 0.529177249) Geometry "top" -> " " -------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -1.77576486 0.66496556 3.00004199 2 N 7.0000 -2.94676621 0.71379797 3.00004388 3 C 6.0000 -0.36046718 0.62491168 3.00003506 4 C 6.0000 0.36049301 -0.62492429 2.99995105 5 C 6.0000 1.77579907 -0.66504145 2.99993918 6 N 7.0000 2.94680364 -0.71382258 2.99993408 7 C 6.0000 -0.31262746 -1.87038951 2.99988799 8 N 7.0000 -0.85519492 -2.90926164 2.99983669 9 C 6.0000 0.31276207 1.87031662 3.00010870 10 N 7.0000 0.85498782 2.90938919 3.00016857 Atomic Mass ----------- C 12.000000 N 14.003070 Effective nuclear repulsion energy (a.u.) 372.1695025761 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000373977 -0.0004681985 362.8267593192 XYZ format geometry ------------------- 10 top C -1.77576486 0.66496556 3.00004199 N -2.94676621 0.71379797 3.00004388 C -0.36046718 0.62491168 3.00003506 C 0.36049301 -0.62492429 2.99995105 C 1.77579907 -0.66504145 2.99993918 N 2.94680364 -0.71382258 2.99993408 C -0.31262746 -1.87038951 2.99988799 N -0.85519492 -2.90926164 2.99983669 C 0.31276207 1.87031662 3.00010870 N 0.85498782 2.90938919 3.00016857 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 C | 2.21479 | 1.17202 3 C | 1 C | 2.67560 | 1.41586 4 C | 3 C | 2.72663 | 1.44287 5 C | 4 C | 2.67561 | 1.41587 6 N | 5 C | 2.21480 | 1.17202 7 C | 4 C | 2.67533 | 1.41572 8 N | 7 C | 2.21480 | 1.17202 9 C | 3 C | 2.67533 | 1.41572 10 N | 9 C | 2.21484 | 1.17204 ------------------------------------------------------------------------------ number of included internuclear distances: 9 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 N | 1 C | 3 C | 179.23 1 C | 3 C | 4 C | 121.60 1 C | 3 C | 9 C | 116.77 4 C | 3 C | 9 C | 121.63 3 C | 4 C | 5 C | 121.60 3 C | 4 C | 7 C | 121.63 5 C | 4 C | 7 C | 116.77 4 C | 5 C | 6 N | 179.24 4 C | 7 C | 8 N | 179.19 3 C | 9 C | 10 N | 179.16 ------------------------------------------------------------------------------ number of included internuclear angles: 10 ============================================================================== Scaling coordinates for geometry "dimer" by 1.889725989 (inverse scale = 0.529177249) Geometry "dimer" -> " " ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -1.77576486 0.66496556 0.00004199 2 N 7.0000 -2.94676621 0.71379797 0.00004388 3 C 6.0000 -0.36046718 0.62491168 0.00003506 4 C 6.0000 0.36049301 -0.62492429 -0.00004895 5 C 6.0000 1.77579907 -0.66504145 -0.00006082 6 N 7.0000 2.94680364 -0.71382258 -0.00006592 7 C 6.0000 -0.31262746 -1.87038951 -0.00011201 8 N 7.0000 -0.85519492 -2.90926164 -0.00016331 9 C 6.0000 0.31276207 1.87031662 0.00010870 10 N 7.0000 0.85498782 2.90938919 0.00016857 11 C 6.0000 -1.77576486 0.66496556 3.00004199 12 N 7.0000 -2.94676621 0.71379797 3.00004388 13 C 6.0000 -0.36046718 0.62491168 3.00003506 14 C 6.0000 0.36049301 -0.62492429 2.99995105 15 C 6.0000 1.77579907 -0.66504145 2.99993918 16 N 7.0000 2.94680364 -0.71382258 2.99993408 17 C 6.0000 -0.31262746 -1.87038951 2.99988799 18 N 7.0000 -0.85519492 -2.90926164 2.99983669 19 C 6.0000 0.31276207 1.87031662 3.00010870 20 N 7.0000 0.85498782 2.90938919 3.00016857 Atomic Mass ----------- C 12.000000 N 14.003070 Effective nuclear repulsion energy (a.u.) 1267.4732798511 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000747954 -0.0009363970 362.8261288310 XYZ format geometry ------------------- 20 dimer C -1.77576486 0.66496556 0.00004199 N -2.94676621 0.71379797 0.00004388 C -0.36046718 0.62491168 0.00003506 C 0.36049301 -0.62492429 -0.00004895 C 1.77579907 -0.66504145 -0.00006082 N 2.94680364 -0.71382258 -0.00006592 C -0.31262746 -1.87038951 -0.00011201 N -0.85519492 -2.90926164 -0.00016331 C 0.31276207 1.87031662 0.00010870 N 0.85498782 2.90938919 0.00016857 C -1.77576486 0.66496556 3.00004199 N -2.94676621 0.71379797 3.00004388 C -0.36046718 0.62491168 3.00003506 C 0.36049301 -0.62492429 2.99995105 C 1.77579907 -0.66504145 2.99993918 N 2.94680364 -0.71382258 2.99993408 C -0.31262746 -1.87038951 2.99988799 N -0.85519492 -2.90926164 2.99983669 C 0.31276207 1.87031662 3.00010870 N 0.85498782 2.90938919 3.00016857 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 C | 2.21479 | 1.17202 3 C | 1 C | 2.67560 | 1.41586 4 C | 3 C | 2.72663 | 1.44287 5 C | 4 C | 2.67561 | 1.41587 6 N | 5 C | 2.21480 | 1.17202 7 C | 4 C | 2.67533 | 1.41572 8 N | 7 C | 2.21480 | 1.17202 9 C | 3 C | 2.67533 | 1.41572 10 N | 9 C | 2.21484 | 1.17204 12 N | 11 C | 2.21479 | 1.17202 13 C | 11 C | 2.67560 | 1.41586 14 C | 13 C | 2.72663 | 1.44287 15 C | 14 C | 2.67561 | 1.41587 16 N | 15 C | 2.21480 | 1.17202 17 C | 14 C | 2.67533 | 1.41572 18 N | 17 C | 2.21480 | 1.17202 19 C | 13 C | 2.67533 | 1.41572 20 N | 19 C | 2.21484 | 1.17204 ------------------------------------------------------------------------------ number of included internuclear distances: 18 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 N | 1 C | 3 C | 179.23 1 C | 3 C | 4 C | 121.60 1 C | 3 C | 9 C | 116.77 4 C | 3 C | 9 C | 121.63 3 C | 4 C | 5 C | 121.60 3 C | 4 C | 7 C | 121.63 5 C | 4 C | 7 C | 116.77 4 C | 5 C | 6 N | 179.24 4 C | 7 C | 8 N | 179.19 3 C | 9 C | 10 N | 179.16 12 N | 11 C | 13 C | 179.23 11 C | 13 C | 14 C | 121.60 11 C | 13 C | 19 C | 116.77 14 C | 13 C | 19 C | 121.63 13 C | 14 C | 15 C | 121.60 13 C | 14 C | 17 C | 121.63 15 C | 14 C | 17 C | 116.77 14 C | 15 C | 16 N | 179.24 14 C | 17 C | 18 N | 179.19 13 C | 19 C | 20 N | 179.16 ------------------------------------------------------------------------------ number of included internuclear angles: 20 ============================================================================== Basis "ao basis" -> "" (spherical) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.72256000E+02 0.061767 1 S 2.59109000E+01 0.358794 1 S 5.53335000E+00 0.700713 2 S 3.66498000E+00 -0.395897 2 S 7.70545000E-01 1.215840 3 P 3.66498000E+00 0.236460 3 P 7.70545000E-01 0.860619 4 S 1.95857000E-01 1.000000 5 P 1.95857000E-01 1.000000 6 S 4.38000000E-02 1.000000 7 P 4.38000000E-02 1.000000 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.42766000E+02 0.059866 1 S 3.64851000E+01 0.352955 1 S 7.81449000E+00 0.706513 2 S 5.42522000E+00 -0.413301 2 S 1.14915000E+00 1.224420 3 P 5.42522000E+00 0.237972 3 P 1.14915000E+00 0.858953 4 S 2.83205000E-01 1.000000 5 P 2.83205000E-01 1.000000 6 S 6.39000000E-02 1.000000 7 P 6.39000000E-02 1.000000 Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C user specified 7 13 4s3p N user specified 7 13 4s3p Basis "cd basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.91553927E+02 0.315820 1 S 1.72117940E+02 0.875039 1 S 5.47992590E+01 2.307605 2 S 1.89590940E+01 1.000000 3 S 7.05993000E+00 1.000000 4 S 2.79484900E+00 1.000000 5 S 1.15863400E+00 1.000000 6 S 4.94324000E-01 1.000000 7 S 2.12969000E-01 1.000000 8 P 3.27847358E-01 1.000000 9 P 7.86833659E-01 1.000000 10 P 1.97101832E+00 1.000000 11 D 4.01330100E+00 1.000000 12 D 1.24750500E+00 1.000000 13 D 4.08148000E-01 1.000000 14 F 9.00000000E-01 1.000000 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 7.91076935E+02 0.415675 1 S 2.29450184E+02 1.147507 1 S 7.28869600E+01 3.019358 2 S 2.51815960E+01 1.000000 3 S 9.37169700E+00 1.000000 4 S 3.71065500E+00 1.000000 5 S 1.53946300E+00 1.000000 6 S 6.57553000E-01 1.000000 7 S 2.83654000E-01 1.000000 8 P 4.70739194E-01 1.000000 9 P 1.12977407E+00 1.000000 10 P 2.83008403E+00 1.000000 11 D 5.83298650E+00 1.000000 12 D 1.73268650E+00 1.000000 13 D 5.45242500E-01 1.000000 14 F 1.82648000E+00 1.000000 Summary of "cd basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C user specified 14 44 7s3p3d1f N user specified 14 44 7s3p3d1f NWChem DFT Module ----------------- Tetracyanoethylene dimer charge transfer int_init: cando_txs set to always be F Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 10 No. of electrons : 65 Alpha electrons : 33 Beta electrons : 32 Charge : -1 Spin multiplicity: 2 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 130 number of shells: 70 A Charge density fitting basis will be used. CD basis - number of functions: 440 number of shells: 140 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-09 Convergence on gradient requested: 5.00D-04 XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 CAM-Becke88 Exchange Functional 1.000 VWN V Correlation Functional 0.190 local Lee-Yang-Parr Correlation Functional 0.810 Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F Grid Information ---------------- Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 70 14.0 590 N 0.65 70 16.0 590 Grid pruning is: on Number of quadrature shells: 700 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 2 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 2.09394E-06 Largest S eigenvalue : 5.80468E-06 !! The overlap matrix has 2 vectors deemed linearly dependent with eigenvalues: 2.09D-06 5.80D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -440.91469325 Renormalizing density from 64.00 to 65 Non-variational initial energy ------------------------------ Total energy = -450.346779 1-e energy = -1353.905337 2-e energy = 531.389056 HOMO = 0.084186 LUMO = 0.173125 Time after variat. SCF: 2.9 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 7436000. This is reduced with Schwarz screening to: 3467200. Incore requires a per proc buffer size of: 164403. The minimum integral buffer size is: 3960 Minimum dble words available (all nodes) is: 209712006 This is reduced (for later use) to: 209476410 Suggested buffer size is: 164403 0.164 MW buffer allocated for incore 3-center 2e- integral storage on stack. The percent of 3c 2e- integrals held in-core is: 100.00 Time prior to 1st pass: 3.0 Integral file = ./scratch/tcne.aoints.00 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 48 Max. records in file = 15451669 No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.441D+06 #integrals = 2.354D+07 #direct = 0.0% #cached =100.0% File balance: exchanges= 12 moved= 20 time= 0.0 Grid_pts file = ./scratch/tcne.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 8 Max. recs in file = 82398695 Grid integrated density: 64.938007398482 Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 101.61 101611461 Stack Space remaining (MW): 104.69 104691531 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -443.4207845543 -8.16D+02 2.74D+02 1.31D+01 5.7 2.75D+02 1.16D+01 Grid integrated density: 65.000013097544 Requested integration accuracy: 0.10E-06 d= 0,ls=0.0,diis 2 -441.5924100328 1.83D+00 3.29D+01 5.43D+00 6.6 3.34D+01 5.19D+00 Grid integrated density: 65.000012525145 Requested integration accuracy: 0.10E-06 d= 0,ls=0.0,diis 3 -440.2956833743 1.30D+00 1.52D+02 8.17D+00 7.4 1.51D+02 8.06D+00 d= 0,ls=0.0,diis 4 -444.6567541008 -4.36D+00 4.27D+01 3.21D-01 8.2 4.30D+01 3.19D-01 d= 0,ls=0.0,diis 5 -444.8275942943 -1.71D-01 1.13D+01 2.01D-01 9.0 1.14D+01 1.97D-01 d= 0,ls=0.0,diis 6 -444.8879367865 -6.03D-02 1.59D+01 1.28D-01 9.9 1.61D+01 1.28D-01 d= 0,ls=0.0,diis 7 -444.9426086540 -5.47D-02 1.47D+01 8.06D-02 10.7 1.48D+01 8.03D-02 d= 0,ls=0.0,diis 8 -444.9975209643 -5.49D-02 4.72D+00 2.44D-02 11.5 4.78D+00 2.44D-02 Resetting Diis d= 0,ls=0.0,diis 9 -445.0137089094 -1.62D-02 1.29D+00 7.48D-03 12.4 1.30D+00 7.52D-03 d= 0,ls=0.0,diis 10 -445.0180612392 -4.35D-03 7.86D-01 2.61D-03 13.2 8.01D-01 2.60D-03 d= 0,ls=0.0,diis 11 -445.0203852065 -2.32D-03 1.46D-02 4.73D-04 14.1 1.50D-02 5.00D-04 d= 0,ls=0.0,diis 12 -445.0202242274 1.61D-04 4.27D-03 9.26D-04 14.9 4.35D-03 8.99D-04 d= 0,ls=0.0,diis 13 -445.0206009383 -3.77D-04 1.53D-04 2.26D-06 15.7 1.59D-04 1.77D-06 d= 0,ls=0.0,diis 14 -445.0206017655 -8.27D-07 1.31D-04 8.74D-07 16.6 1.41D-04 1.19D-06 d= 0,ls=0.0,diis 15 -445.0206025241 -7.59D-07 3.29D-05 3.00D-07 17.4 3.91D-05 2.18D-07 d= 0,ls=0.0,diis 16 -445.0206028193 -2.95D-07 1.43D-05 1.35D-07 18.3 2.13D-05 1.70D-07 d= 0,ls=0.0,diis 17 -445.0206030181 -1.99D-07 2.07D-05 1.42D-07 19.1 1.90D-05 1.16D-07 d= 0,ls=0.0,diis 18 -445.0206031026 -8.46D-08 7.75D-06 8.46D-08 20.0 6.94D-06 8.66D-08 d= 0,ls=0.0,diis 19 -445.0206031101 -7.41D-09 2.22D-06 8.28D-08 20.8 1.66D-06 8.33D-08 d= 0,ls=0.0,diis 20 -445.0206031120 -1.96D-09 8.28D-07 8.23D-08 21.7 6.69D-07 8.31D-08 d= 0,ls=0.0,diis 21 -445.0206031125 -4.96D-10 1.54D-06 8.21D-08 22.5 1.66D-06 8.28D-08 d= 0,ls=0.0,diis 22 -445.0206031128 -2.80D-10 3.05D-07 8.20D-08 23.4 2.69D-07 8.26D-08 d= 0,ls=0.0,diis 23 -445.0206031128 -2.58D-11 1.53D-07 8.20D-08 24.2 1.03D-07 8.26D-08 d= 0,ls=0.0,diis 24 -445.0206031128 -6.59D-12 7.85D-08 8.20D-08 25.1 7.80D-08 8.26D-08 d= 0,ls=0.0,diis 25 -445.0206031128 9.09D-13 3.65D-08 8.20D-08 25.9 3.71D-08 8.26D-08 d= 0,ls=0.0,diis 26 -445.0206031128 -9.09D-13 2.25D-08 8.20D-08 26.7 2.20D-08 8.26D-08 d= 0,ls=0.0,diis 27 -445.0206031128 -5.68D-13 1.11D-08 8.20D-08 27.6 1.34D-08 8.26D-08 d= 0,ls=0.0,diis 28 -445.0206031128 -5.68D-13 4.96D-09 8.20D-08 28.4 4.65D-09 8.26D-08 d= 0,ls=0.0,diis 29 -445.0206031128 1.93D-12 4.27D-09 8.20D-08 29.3 4.24D-09 8.26D-08 d= 0,ls=0.0,diis 30 -445.0206031128 -3.41D-13 2.25D-09 8.20D-08 30.1 2.27D-09 8.26D-08 d= 0,ls=0.0,diis 31 -445.0206031128 -2.50D-12 1.70D-09 8.20D-08 31.0 1.70D-09 8.26D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. d= 0,ls=0.0,diis 32 -445.0206031128 1.02D-12 1.43D-09 8.20D-08 31.8 1.67D-09 8.26D-08 d= 0,ls=0.0,diis 33 -445.0206031128 -2.27D-13 1.32D-09 8.20D-08 32.7 1.07D-09 8.26D-08 d= 0,ls=0.0,diis 34 -445.0206031128 1.02D-12 1.11D-09 8.20D-08 33.5 1.21D-09 8.26D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. d= 0,ls=0.0,diis 35 -445.0206031128 -1.36D-12 5.47D-10 8.20D-08 34.3 4.01D-10 8.26D-08 Total DFT energy = -445.020603112825 One electron energy = -1347.008918626615 Coulomb energy = 589.389140030098 Exchange-Corr. energy = -59.570327092444 Nuclear repulsion energy = 372.169502576138 Numeric. integr. density = 64.999999761555 Total iterative time = 31.3s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 10 Occ=1.000000D+00 E=-1.014620D+01 MO Center= 4.1D-03, -1.5D-02, -6.4D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 0.499037 7 C s 53 0.491167 5 C s 105 0.492513 9 C s 1 0.487736 1 C s 36 0.425196 3 C s 49 0.423471 4 C s 88 -0.229932 7 C s 10 -0.228320 1 C s 62 -0.229337 5 C s 114 -0.226393 9 C s Vector 11 Occ=1.000000D+00 E=-9.148396D-01 MO Center= -1.9D-04, -7.8D-04, -5.0D-06, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.698620 3 C s 49 1.697994 4 C s 10 -0.883578 1 C s 62 -0.884363 5 C s 88 -0.882342 7 C s 114 -0.882173 9 C s 11 -0.290687 1 C px 63 0.290864 5 C px 19 -0.280407 2 N s 71 -0.280398 6 N s Vector 12 Occ=1.000000D+00 E=-9.065097D-01 MO Center= -1.3D-03, -5.2D-05, -4.8D-06, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.346197 2 N s 71 -0.345873 6 N s 97 -0.345440 8 N s 123 0.345281 10 N s 38 -0.295131 3 C py 51 -0.295056 4 C py 10 0.258795 1 C s 62 -0.258512 5 C s 88 -0.256428 7 C s 114 0.256734 9 C s Vector 13 Occ=1.000000D+00 E=-9.030082D-01 MO Center= 1.9D-03, -2.3D-03, -4.9D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.499317 1 C s 62 -0.499818 5 C s 88 0.498523 7 C s 114 -0.498726 9 C s 19 0.357746 2 N s 71 -0.358427 6 N s 97 0.359032 8 N s 123 -0.358522 10 N s 37 0.244999 3 C px 50 0.245081 4 C px Vector 14 Occ=1.000000D+00 E=-9.006358D-01 MO Center= -5.1D-04, 3.1D-03, -4.6D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.383969 2 N s 71 0.383599 6 N s 97 -0.383568 8 N s 123 -0.384376 10 N s 7 0.215153 1 C px 59 -0.214955 5 C px 86 -0.194763 7 C py 112 0.195122 9 C py 33 0.189895 3 C px 46 -0.189700 4 C px Vector 15 Occ=1.000000D+00 E=-8.193522D-01 MO Center= 4.3D-05, -9.9D-06, -6.1D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.406626 3 C s 49 1.406408 4 C s 10 -0.724909 1 C s 62 -0.725164 5 C s 88 -0.723614 7 C s 114 -0.723898 9 C s 32 -0.436857 3 C s 45 -0.436852 4 C s 11 -0.241020 1 C px 63 0.241069 5 C px Vector 16 Occ=1.000000D+00 E=-7.196743D-01 MO Center= 4.7D-05, -5.5D-05, -6.1D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.381863 3 C s 45 -0.381870 4 C s 38 -0.226020 3 C py 51 -0.226007 4 C py 10 0.177597 1 C s 62 -0.177689 5 C s 88 -0.174453 7 C s 114 0.174379 9 C s 3 0.154949 1 C px 55 0.154951 5 C px Vector 17 Occ=1.000000D+00 E=-5.874046D-01 MO Center= -8.0D-05, 1.4D-04, -6.3D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.139573 1 C s 62 -1.139836 5 C s 88 1.138829 7 C s 114 -1.138501 9 C s 37 0.576308 3 C px 50 0.576534 4 C px 38 0.332620 3 C py 51 0.332861 4 C py 90 0.283644 7 C py 116 0.283624 9 C py Vector 18 Occ=1.000000D+00 E=-5.074439D-01 MO Center= -1.3D-06, 3.8D-05, -6.5D-06, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.341684 3 C s 49 0.341409 4 C s 30 -0.287823 3 C py 43 0.287807 4 C py 10 -0.182134 1 C s 62 -0.182260 5 C s 88 -0.181248 7 C s 114 -0.180802 9 C s 34 -0.165384 3 C py 47 0.165396 4 C py Vector 19 Occ=1.000000D+00 E=-5.022716D-01 MO Center= 1.4D-04, -1.9D-04, -6.3D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.244868 1 C s 58 0.244913 5 C s 84 -0.243156 7 C s 110 -0.243121 9 C s 29 -0.219000 3 C px 42 0.219038 4 C px 3 0.164073 1 C px 55 -0.164100 5 C px 82 -0.156067 7 C py 108 0.156035 9 C py Vector 20 Occ=1.000000D+00 E=-3.982342D-01 MO Center= 7.5D-06, -5.6D-05, -6.2D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.236343 3 C pz 44 0.236345 4 C pz 35 0.177717 3 C pz 48 0.177719 4 C pz 5 0.155119 1 C pz 57 0.155119 5 C pz 83 0.155146 7 C pz 109 0.155138 9 C pz Vector 21 Occ=1.000000D+00 E=-3.480990D-01 MO Center= -8.4D-05, -4.8D-05, -5.4D-06, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.182411 1 C pz 57 -0.182398 5 C pz 83 -0.182460 7 C pz 109 0.182449 9 C pz 18 0.160152 2 N pz 70 -0.160140 6 N pz 96 -0.160202 8 N pz 122 0.160188 10 N pz Vector 22 Occ=1.000000D+00 E=-3.357082D-01 MO Center= -3.7D-04, 2.1D-03, -3.9D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.299894 2 N s 71 0.299725 6 N s 97 0.299668 8 N s 123 0.300053 10 N s 95 -0.197120 8 N py 121 0.197365 10 N py 6 -0.188619 1 C s 110 -0.188568 9 C s 16 -0.187602 2 N px 58 -0.188508 5 C s Vector 23 Occ=1.000000D+00 E=-3.327854D-01 MO Center= 1.2D-03, -1.6D-03, -4.0D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.314388 2 N s 71 -0.314724 6 N s 97 -0.313467 8 N s 123 0.313228 10 N s 23 0.207407 2 N s 75 -0.207628 6 N s 101 -0.206717 8 N s 127 0.206575 10 N s 16 -0.204791 2 N px 68 -0.205003 6 N px Vector 24 Occ=1.000000D+00 E=-3.313990D-01 MO Center= -7.9D-04, -4.1D-04, -4.0D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.293420 2 N s 71 -0.293301 6 N s 97 0.294711 8 N s 123 -0.294586 10 N s 10 -0.219768 1 C s 62 0.219831 5 C s 88 -0.219401 7 C s 114 0.219337 9 C s 16 -0.203418 2 N px 68 -0.203340 6 N px Vector 25 Occ=1.000000D+00 E=-3.255578D-01 MO Center= -5.0D-04, -6.2D-05, -4.2D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.311666 2 N s 71 0.311578 6 N s 97 -0.311637 8 N s 123 -0.311610 10 N s 23 0.245674 2 N s 75 0.245627 6 N s 101 -0.245677 8 N s 127 -0.245653 10 N s 16 -0.209816 2 N px 68 0.209766 6 N px Vector 26 Occ=1.000000D+00 E=-3.134918D-01 MO Center= 4.5D-04, -8.8D-04, -4.8D-06, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.184784 1 C py 56 0.184866 5 C py 17 0.182339 2 N py 69 0.182423 6 N py 94 -0.174166 8 N px 120 -0.174092 10 N px 8 0.159234 1 C py 60 0.159300 5 C py 21 0.154094 2 N py 73 0.154168 6 N py Vector 27 Occ=1.000000D+00 E=-3.133640D-01 MO Center= 2.9D-04, -5.0D-04, -5.0D-06, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.198090 2 N pz 70 -0.198154 6 N pz 96 0.198097 8 N pz 122 -0.198033 10 N pz 5 0.174035 1 C pz 57 -0.174090 5 C pz 83 0.174034 7 C pz 109 -0.173982 9 C pz 22 0.170683 2 N pz 74 -0.170738 6 N pz Vector 28 Occ=1.000000D+00 E=-3.082897D-01 MO Center= -2.1D-04, 5.5D-04, -4.6D-06, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.201903 2 N pz 70 0.201852 6 N pz 96 -0.201822 8 N pz 122 -0.201893 10 N pz 22 0.176244 2 N pz 74 0.176199 6 N pz 100 -0.176174 8 N pz 126 -0.176236 10 N pz 5 0.174224 1 C pz 57 0.174180 5 C pz Vector 29 Occ=1.000000D+00 E=-3.015544D-01 MO Center= -2.0D-03, -7.9D-04, -4.6D-06, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.189355 2 N py 69 0.189031 6 N py 81 0.180314 7 C px 107 0.180200 9 C px 4 0.167303 1 C py 56 0.167003 5 C py 85 0.163589 7 C px 111 0.163514 9 C px 21 0.162613 2 N py 73 0.162332 6 N py Vector 30 Occ=1.000000D+00 E=-3.004741D-01 MO Center= 1.5D-03, 2.0D-03, -5.0D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.186891 8 N px 120 -0.187257 10 N px 17 0.164632 2 N py 69 -0.164838 6 N py 98 0.150074 8 N px 124 -0.150409 10 N px Vector 31 Occ=1.000000D+00 E=-2.871261D-01 MO Center= 4.0D-04, -3.3D-04, -4.7D-06, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.202296 2 N py 69 -0.202363 6 N py 4 0.175891 1 C py 21 0.175405 2 N py 56 -0.175945 5 C py 73 -0.175459 6 N py 81 -0.174383 7 C px 107 0.174355 9 C px 94 -0.166369 8 N px 120 0.166415 10 N px Vector 32 Occ=1.000000D+00 E=-2.240313D-01 MO Center= -3.5D-06, 4.5D-05, -5.6D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.261731 3 C pz 48 0.261735 4 C pz 31 0.244845 3 C pz 44 0.244849 4 C pz 18 -0.194105 2 N pz 70 -0.194104 6 N pz 96 -0.194137 8 N pz 122 -0.194145 10 N pz 22 -0.188546 2 N pz 74 -0.188547 6 N pz Vector 33 Occ=1.000000D+00 E=-1.107619D-01 MO Center= -1.4D-06, 1.9D-06, -6.0D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.412289 3 C pz 48 -0.412288 4 C pz 39 0.299359 3 C pz 52 -0.299332 4 C pz 31 0.290145 3 C pz 44 -0.290146 4 C pz 22 -0.195850 2 N pz 74 0.195853 6 N pz 100 0.195938 8 N pz 126 -0.195937 10 N pz Vector 34 Occ=0.000000D+00 E= 1.346960D-01 MO Center= 4.5D-05, 5.0D-04, -6.8D-06, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 7.017360 3 C s 49 7.007948 4 C s 62 -2.145482 5 C s 10 -2.132519 1 C s 88 -2.136151 7 C s 114 -2.125900 9 C s 11 -1.995236 1 C px 63 1.998832 5 C px 90 -1.875315 7 C py 116 1.873747 9 C py Vector 35 Occ=0.000000D+00 E= 1.528732D-01 MO Center= -7.7D-04, 1.2D-03, 5.3D-06, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 5.388327 3 C py 51 5.385380 4 C py 10 -4.482835 1 C s 62 4.474786 5 C s 88 4.460703 7 C s 114 -4.469821 9 C s 49 3.337324 4 C s 36 -3.315944 3 C s 37 -3.113135 3 C px 50 -3.112223 4 C px Vector 36 Occ=0.000000D+00 E= 1.582080D-01 MO Center= 7.9D-04, -2.0D-03, -3.6D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 12.677640 3 C s 49 12.737624 4 C s 10 -5.572222 1 C s 114 -5.554978 9 C s 62 -5.478530 5 C s 88 -5.473401 7 C s 38 2.897603 3 C py 51 -2.815590 4 C py 11 -2.268322 1 C px 63 2.256604 5 C px Vector 37 Occ=0.000000D+00 E= 1.595659D-01 MO Center= 1.7D-05, -1.2D-04, -5.3D-05, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 -10.513826 7 C s 114 10.468610 9 C s 10 10.322399 1 C s 62 -10.370571 5 C s 38 -10.114410 3 C py 51 -10.139666 4 C py 36 7.451643 3 C s 49 -7.344324 4 C s 37 5.789753 3 C px 50 5.805065 4 C px Vector 38 Occ=0.000000D+00 E= 1.627980D-01 MO Center= 7.7D-04, 2.2D-04, -5.8D-06, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 18.675206 1 C s 62 -18.683988 5 C s 88 18.622911 7 C s 114 -18.621082 9 C s 37 9.361658 3 C px 50 9.365637 4 C px 11 6.708191 1 C px 63 6.711400 5 C px 90 6.368480 7 C py 116 6.369207 9 C py Vector 39 Occ=0.000000D+00 E= 1.776773D-01 MO Center= 2.8D-04, 3.6D-05, 3.2D-06, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.437175 1 C pz 65 1.437088 5 C pz 91 1.436942 7 C pz 117 1.437458 9 C pz 39 -1.396769 3 C pz 52 -1.396213 4 C pz 26 -0.479669 2 N pz 78 -0.479776 6 N pz 104 -0.479592 8 N pz 130 -0.479853 10 N pz Vector 40 Occ=0.000000D+00 E= 1.795220D-01 MO Center= -5.1D-04, 6.8D-04, 1.4D-06, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.573401 1 C pz 65 -0.572504 5 C pz 91 0.566528 7 C pz 117 -0.565994 9 C pz 26 -0.431980 2 N pz 78 0.431574 6 N pz 104 -0.430192 8 N pz 130 0.430141 10 N pz 9 0.316944 1 C pz 61 -0.316811 5 C pz Vector 41 Occ=0.000000D+00 E= 1.883985D-01 MO Center= 2.7D-04, -4.1D-04, 6.8D-05, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.806532 3 C pz 52 -7.806058 4 C pz 13 -3.596864 1 C pz 65 3.596461 5 C pz 91 3.598951 7 C pz 117 -3.599228 9 C pz 26 0.795059 2 N pz 78 -0.794895 6 N pz 104 -0.796155 8 N pz 130 0.796183 10 N pz Vector 42 Occ=0.000000D+00 E= 1.896967D-01 MO Center= 1.5D-03, -3.6D-03, -5.4D-06, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 15.128940 1 C s 62 -15.124345 5 C s 88 15.024507 7 C s 114 -15.009935 9 C s 37 7.605378 3 C px 50 7.600379 4 C px 38 4.313176 3 C py 51 4.313250 4 C py 11 4.039320 1 C px 63 4.050316 5 C px Vector 43 Occ=0.000000D+00 E= 1.903735D-01 MO Center= -1.8D-03, 3.0D-03, -8.3D-06, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.367012 1 C px 63 -3.351598 5 C px 116 2.735774 9 C py 90 -2.721949 7 C py 23 2.534727 2 N s 75 2.534657 6 N s 101 -2.534203 8 N s 127 -2.534325 10 N s 89 -1.966318 7 C px 115 1.969049 9 C px Vector 44 Occ=0.000000D+00 E= 1.974473D-01 MO Center= -2.0D-04, -1.0D-04, -7.4D-06, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 14.777423 3 C s 49 14.776640 4 C s 38 7.331193 3 C py 51 -7.327939 4 C py 10 -7.086985 1 C s 62 -7.087288 5 C s 88 -7.072629 7 C s 114 -7.078874 9 C s 37 -4.241147 3 C px 50 4.241620 4 C px Vector 45 Occ=0.000000D+00 E= 1.990306D-01 MO Center= 4.1D-04, -8.3D-04, -4.7D-06, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.364240 1 C pz 61 0.364435 5 C pz 87 -0.364393 7 C pz 113 -0.364210 9 C pz 26 -0.354115 2 N pz 78 -0.354561 6 N pz 104 0.354318 8 N pz 130 0.354303 10 N pz 13 0.304161 1 C pz 65 0.305391 5 C pz Vector 46 Occ=0.000000D+00 E= 2.107931D-01 MO Center= -8.8D-04, 1.2D-03, -1.5D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 36.941875 3 C s 49 36.963481 4 C s 10 -18.210871 1 C s 62 -18.174087 5 C s 88 -18.138994 7 C s 114 -18.178038 9 C s 11 -7.350512 1 C px 63 7.338213 5 C px 90 -6.462003 7 C py 116 6.469057 9 C py Vector 47 Occ=0.000000D+00 E= 2.128794D-01 MO Center= 1.3D-03, -1.6D-03, -4.3D-05, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 41.406501 3 C py 51 41.410843 4 C py 10 -34.793285 1 C s 62 34.820418 5 C s 88 34.872802 7 C s 114 -34.854098 9 C s 36 -25.444451 3 C s 49 25.396081 4 C s 37 -23.868615 3 C px 50 -23.877537 4 C px Vector 48 Occ=0.000000D+00 E= 2.231092D-01 MO Center= 4.0D-04, 5.7D-05, -1.9D-06, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 47.664010 1 C s 62 -47.674693 5 C s 88 47.554231 7 C s 114 -47.539808 9 C s 37 22.859986 3 C px 50 22.868870 4 C px 38 13.141033 3 C py 51 13.150998 4 C py 11 12.836544 1 C px 63 12.838017 5 C px Vector 49 Occ=0.000000D+00 E= 2.290832D-01 MO Center= -5.4D-05, 4.1D-05, -2.3D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.896270 1 C pz 65 -0.896285 5 C pz 91 0.896041 7 C pz 117 -0.895950 9 C pz 9 -0.195046 1 C pz 61 0.194967 5 C pz 87 -0.194858 7 C pz 113 0.194873 9 C pz Vector 50 Occ=0.000000D+00 E= 2.397486D-01 MO Center= -3.7D-04, 2.2D-04, -5.8D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 -2.920572 7 C px 115 2.912467 9 C px 12 2.719828 1 C py 64 -2.713239 5 C py 63 -1.156680 5 C px 11 1.145478 1 C px 37 -0.950713 3 C px 50 0.933367 4 C px 38 -0.573103 3 C py 51 0.538102 4 C py Vector 51 Occ=0.000000D+00 E= 2.539176D-01 MO Center= 6.8D-05, -1.6D-04, -2.8D-06, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.724565 3 C pz 52 0.725071 4 C pz 9 0.360974 1 C pz 61 0.360992 5 C pz 87 0.361094 7 C pz 113 0.361059 9 C pz 35 -0.346035 3 C pz 48 -0.346068 4 C pz 26 -0.294269 2 N pz 78 -0.294212 6 N pz Vector 52 Occ=0.000000D+00 E= 2.667416D-01 MO Center= 2.8D-04, -1.6D-04, -5.9D-06, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.542378 1 C pz 65 2.542905 5 C pz 91 -2.539857 7 C pz 117 -2.539926 9 C pz 26 -0.681965 2 N pz 78 -0.682079 6 N pz 104 0.681435 8 N pz 130 0.681408 10 N pz Vector 53 Occ=0.000000D+00 E= 2.727424D-01 MO Center= 9.4D-04, -2.6D-04, -1.0D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 23.341936 1 C s 62 -23.348837 5 C s 88 23.374945 7 C s 114 -23.369769 9 C s 37 7.493867 3 C px 50 7.498606 4 C px 11 6.312633 1 C px 63 6.314133 5 C px 89 5.106820 7 C px 115 5.103595 9 C px Vector 54 Occ=0.000000D+00 E= 2.845333D-01 MO Center= -1.8D-04, 4.7D-04, 2.4D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.164415 1 C s 62 -10.167219 5 C s 88 -10.174362 7 C s 114 10.173072 9 C s 38 -8.793223 3 C py 51 -8.793834 4 C py 36 7.607682 3 C s 49 -7.604909 4 C s 37 5.073030 3 C px 50 5.076193 4 C px Vector 55 Occ=0.000000D+00 E= 2.904302D-01 MO Center= 6.2D-04, -3.2D-04, -6.5D-05, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 -10.017788 7 C px 115 10.024410 9 C px 12 9.730613 1 C py 64 -9.735053 5 C py 11 3.329006 1 C px 63 -3.327864 5 C px 37 -3.135628 3 C px 50 3.135156 4 C px 25 -2.185376 2 N py 77 2.185779 6 N py Vector 56 Occ=0.000000D+00 E= 2.916036D-01 MO Center= -7.4D-04, 1.9D-04, -1.1D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 6.068549 3 C s 49 6.051843 4 C s 88 -2.289435 7 C s 114 -2.283650 9 C s 62 -2.038230 5 C s 10 -2.000789 1 C s 89 -1.418471 7 C px 115 1.419523 9 C px 101 -1.187117 8 N s 127 -1.187177 10 N s Vector 57 Occ=0.000000D+00 E= 2.928114D-01 MO Center= 7.1D-05, -9.9D-05, 1.6D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.979445 3 C pz 52 2.980178 4 C pz 13 -1.876794 1 C pz 65 -1.876814 5 C pz 91 -1.878844 7 C pz 117 -1.878502 9 C pz 26 0.484644 2 N pz 78 0.484788 6 N pz 104 0.484783 8 N pz 130 0.484484 10 N pz Vector 58 Occ=0.000000D+00 E= 3.133117D-01 MO Center= -5.3D-05, 3.8D-05, -3.2D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.863314 3 C pz 52 -6.863554 4 C pz 13 -1.688073 1 C pz 65 1.688207 5 C pz 91 1.689132 7 C pz 117 -1.688928 9 C pz 35 -0.500181 3 C pz 48 0.500171 4 C pz 26 -0.259280 2 N pz 78 0.259206 6 N pz Vector 59 Occ=0.000000D+00 E= 3.318467D-01 MO Center= -1.7D-04, -7.2D-04, -7.9D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -42.735967 3 C py 51 -42.732753 4 C py 10 41.073863 1 C s 62 -41.076096 5 C s 88 -41.180939 7 C s 114 41.183690 9 C s 36 29.734628 3 C s 49 -29.735920 4 C s 37 24.616035 3 C px 50 24.627793 4 C px Vector 60 Occ=0.000000D+00 E= 3.386657D-01 MO Center= 6.0D-04, -3.5D-05, -2.8D-06, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.497749 3 C px 50 -5.437996 4 C px 38 3.163789 3 C py 51 -3.179505 4 C py 62 -2.486061 5 C s 10 -2.365058 1 C s 88 2.375431 7 C s 114 2.327258 9 C s 90 1.942240 7 C py 116 -1.929050 9 C py Vector 61 Occ=0.000000D+00 E= 3.479319D-01 MO Center= -8.2D-04, 2.6D-04, 1.1D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 43.813018 1 C s 62 -43.810301 5 C s 88 43.676125 7 C s 114 -43.657968 9 C s 37 19.622847 3 C px 50 19.637596 4 C px 38 11.250051 3 C py 51 11.265489 4 C py 11 9.675754 1 C px 63 9.675802 5 C px Vector 62 Occ=0.000000D+00 E= 3.537857D-01 MO Center= 1.9D-04, 5.2D-04, -1.2D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 27.624193 3 C s 49 27.623673 4 C s 10 -15.031880 1 C s 62 -15.036066 5 C s 88 -14.996962 7 C s 114 -15.014184 9 C s 38 9.075400 3 C py 51 -9.067227 4 C py 37 -5.245277 3 C px 50 5.247276 4 C px Vector 63 Occ=0.000000D+00 E= 3.724544D-01 MO Center= 1.0D-03, -1.9D-03, 8.6D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 12.667117 3 C pz 52 -12.676408 4 C pz 13 -4.640019 1 C pz 65 4.648754 5 C pz 91 4.651060 7 C pz 117 -4.641970 9 C pz 104 -1.268737 8 N pz 26 1.261326 2 N pz 78 -1.267423 6 N pz 130 1.262372 10 N pz Vector 64 Occ=0.000000D+00 E= 3.790411D-01 MO Center= -1.8D-03, 7.2D-04, 1.3D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -2.655899 3 C pz 52 -2.602919 4 C pz 13 2.418860 1 C pz 65 2.398494 5 C pz 117 2.410251 9 C pz 91 2.392072 7 C pz 26 -1.582753 2 N pz 78 -1.577013 6 N pz 104 -1.573088 8 N pz 130 -1.577080 10 N pz Vector 65 Occ=0.000000D+00 E= 3.867811D-01 MO Center= 8.1D-04, 1.1D-03, 3.5D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.668474 1 C pz 65 -1.669310 5 C pz 91 1.665939 7 C pz 117 -1.668259 9 C pz 26 -1.467337 2 N pz 78 1.467881 6 N pz 104 -1.466028 8 N pz 130 1.467408 10 N pz 22 0.275221 2 N pz 74 -0.275314 6 N pz Vector 66 Occ=0.000000D+00 E= 3.872128D-01 MO Center= 8.1D-04, 5.9D-04, -3.9D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 28.513058 1 C s 62 -28.521576 5 C s 88 28.533210 7 C s 114 -28.526084 9 C s 37 10.703037 3 C px 50 10.714833 4 C px 11 10.245957 1 C px 63 10.248871 5 C px 90 9.425506 7 C py 116 9.422285 9 C py Vector 67 Occ=0.000000D+00 E= 3.934564D-01 MO Center= -2.5D-03, 3.8D-03, -4.4D-06, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 48.398054 3 C s 49 48.450165 4 C s 10 -24.210978 1 C s 62 -24.142154 5 C s 88 -24.111073 7 C s 114 -24.201649 9 C s 11 -8.615772 1 C px 63 8.589090 5 C px 90 -8.574068 7 C py 116 8.598476 9 C py Vector 68 Occ=0.000000D+00 E= 3.959186D-01 MO Center= -1.9D-03, -9.8D-05, -2.8D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 13.378469 3 C s 49 13.402412 4 C s 38 10.021190 3 C py 51 -9.994455 4 C py 37 -5.825855 3 C px 50 5.784896 4 C px 10 -5.044250 1 C s 88 -5.009363 7 C s 114 -4.990781 9 C s 62 -4.954364 5 C s Vector 69 Occ=0.000000D+00 E= 3.984336D-01 MO Center= 5.1D-03, -4.7D-03, -1.0D-04, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -39.701289 3 C py 51 -39.735824 4 C py 10 36.994238 1 C s 62 -37.067627 5 C s 88 -37.012652 7 C s 114 36.958955 9 C s 36 27.520209 3 C s 49 -27.387203 4 C s 37 22.914431 3 C px 50 22.921745 4 C px Vector 70 Occ=0.000000D+00 E= 4.050876D-01 MO Center= -9.3D-04, -1.2D-03, 2.5D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -11.867636 3 C py 51 -11.864572 4 C py 88 -11.622041 7 C s 114 11.677072 9 C s 10 11.535802 1 C s 62 -11.496706 5 C s 49 -7.985646 4 C s 36 7.890129 3 C s 37 6.822872 3 C px 50 6.798339 4 C px Vector 71 Occ=0.000000D+00 E= 4.071206D-01 MO Center= -9.0D-04, -2.5D-04, -6.3D-06, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 12.024644 3 C px 50 -12.072695 4 C px 11 -8.579749 1 C px 63 8.562240 5 C px 38 7.046575 3 C py 51 -6.985524 4 C py 90 6.832627 7 C py 116 -6.827194 9 C py 89 5.185839 7 C px 115 -5.177693 9 C px Vector 72 Occ=0.000000D+00 E= 4.088440D-01 MO Center= -8.1D-04, 8.5D-04, -5.0D-06, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.461709 3 C pz 52 -5.459239 4 C pz 13 -2.861361 1 C pz 65 2.859026 5 C pz 91 2.859351 7 C pz 117 -2.861124 9 C pz 26 1.448700 2 N pz 78 -1.447349 6 N pz 104 -1.447565 8 N pz 130 1.448525 10 N pz Vector 73 Occ=0.000000D+00 E= 4.178393D-01 MO Center= -3.5D-04, 6.8D-04, -3.6D-06, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 68.256669 3 C s 49 68.212249 4 C s 10 -34.353275 1 C s 62 -34.402889 5 C s 88 -34.335096 7 C s 114 -34.293571 9 C s 11 -12.626243 1 C px 63 12.637383 5 C px 90 -10.445036 7 C py 116 10.438915 9 C py Vector 74 Occ=0.000000D+00 E= 4.306574D-01 MO Center= 5.7D-04, -3.2D-04, -2.5D-05, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.183765 1 C pz 65 4.186049 5 C pz 91 -4.194878 7 C pz 117 -4.195330 9 C pz 26 -2.352700 2 N pz 78 -2.353709 6 N pz 104 2.358978 8 N pz 130 2.358887 10 N pz 22 0.276319 2 N pz 74 0.276423 6 N pz Vector 75 Occ=0.000000D+00 E= 4.355235D-01 MO Center= -4.8D-04, 9.3D-04, -2.3D-06, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 50.652489 3 C py 51 50.645912 4 C py 10 -44.231564 1 C s 62 44.233225 5 C s 88 44.318876 7 C s 114 -44.325054 9 C s 36 -32.275698 3 C s 49 32.279399 4 C s 37 -29.173960 3 C px 50 -29.182252 4 C px Vector 76 Occ=0.000000D+00 E= 4.383335D-01 MO Center= 1.2D-03, 4.5D-04, -9.8D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 6.086691 1 C py 64 6.089955 5 C py 37 -5.460525 3 C px 50 -5.462394 4 C px 89 4.959541 7 C px 115 4.960325 9 C px 90 -3.670505 7 C py 116 -3.673478 9 C py 10 -3.144749 1 C s 62 3.141624 5 C s Vector 77 Occ=0.000000D+00 E= 4.442835D-01 MO Center= -1.2D-04, 2.7D-06, 1.7D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 54.501766 1 C s 62 -54.520124 5 C s 88 54.366511 7 C s 114 -54.350606 9 C s 37 27.938603 3 C px 50 27.943095 4 C px 38 16.049381 3 C py 51 16.055416 4 C py 11 14.668073 1 C px 63 14.675068 5 C px Vector 78 Occ=0.000000D+00 E= 4.777004D-01 MO Center= 1.4D-03, -2.9D-04, 1.5D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 18.860439 3 C px 50 -18.889954 4 C px 38 10.922840 3 C py 51 -10.876568 4 C py 89 10.507825 7 C px 115 -10.496037 9 C px 11 -8.085709 1 C px 63 8.074994 5 C px 10 -7.964319 1 C s 62 -7.928586 5 C s Vector 79 Occ=0.000000D+00 E= 4.847684D-01 MO Center= -8.1D-04, -7.6D-04, -3.2D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 18.034710 3 C py 51 18.048226 4 C py 10 -13.673533 1 C s 62 13.682745 5 C s 88 13.491778 7 C s 114 -13.509575 9 C s 37 -10.463935 3 C px 50 -10.436778 4 C px 36 -9.877855 3 C s 49 9.885705 4 C s Vector 80 Occ=0.000000D+00 E= 4.901303D-01 MO Center= -1.0D-03, 3.6D-03, -9.7D-06, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 24.872141 1 C s 62 -24.891668 5 C s 88 24.981808 7 C s 114 -24.994208 9 C s 37 9.943407 3 C px 50 9.958005 4 C px 38 5.860980 3 C py 51 5.863423 4 C py 11 4.863804 1 C px 63 4.854823 5 C px Vector 81 Occ=0.000000D+00 E= 4.950827D-01 MO Center= 1.5D-03, -2.6D-03, -8.9D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 10.834360 1 C py 64 -10.842292 5 C py 89 -10.575971 7 C px 115 10.559056 9 C px 25 -3.555867 2 N py 77 3.560492 6 N py 116 -3.426314 9 C py 90 3.405344 7 C py 102 3.078833 8 N px 128 -3.072901 10 N px Vector 82 Occ=0.000000D+00 E= 4.984469D-01 MO Center= -6.4D-04, -2.4D-04, -6.7D-06, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 16.239246 3 C s 49 16.223545 4 C s 10 -9.739804 1 C s 62 -9.727360 5 C s 88 -9.695222 7 C s 114 -9.648243 9 C s 51 -3.905171 4 C py 38 3.877845 3 C py 23 2.495318 2 N s 101 2.504330 8 N s Vector 83 Occ=0.000000D+00 E= 5.823439D-01 MO Center= -7.8D-05, -1.8D-04, -5.7D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 2.204102 2 N s 75 2.204192 6 N s 101 -2.207589 8 N s 127 -2.206820 10 N s 90 -1.660271 7 C py 116 1.662971 9 C py 6 -1.596131 1 C s 11 1.599419 1 C px 58 -1.596088 5 C s 63 -1.596655 5 C px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 10 Occ=1.000000D+00 E=-1.014757D+01 MO Center= 4.1D-03, -1.5D-02, -6.4D-06, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 0.498418 7 C s 53 0.491213 5 C s 105 0.491875 9 C s 1 0.487761 1 C s 36 0.433501 3 C s 49 0.431785 4 C s 88 -0.234236 7 C s 10 -0.232627 1 C s 62 -0.233634 5 C s 114 -0.230714 9 C s Vector 11 Occ=1.000000D+00 E=-9.097121D-01 MO Center= -2.3D-04, -8.0D-04, -5.0D-06, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.728119 3 C s 49 1.727465 4 C s 10 -0.899510 1 C s 62 -0.900308 5 C s 88 -0.898266 7 C s 114 -0.898049 9 C s 11 -0.294891 1 C px 63 0.295072 5 C px 19 -0.277194 2 N s 71 -0.277176 6 N s Vector 12 Occ=1.000000D+00 E=-9.017193D-01 MO Center= -1.3D-03, -5.9D-05, -4.8D-06, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.339623 2 N s 71 -0.339302 6 N s 97 -0.338376 8 N s 123 0.338217 10 N s 38 -0.309373 3 C py 51 -0.309294 4 C py 10 0.272466 1 C s 62 -0.272187 5 C s 88 -0.269253 7 C s 114 0.269556 9 C s Vector 13 Occ=1.000000D+00 E=-8.983104D-01 MO Center= 1.8D-03, -2.0D-03, -4.9D-06, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.530727 1 C s 62 -0.531261 5 C s 88 0.530332 7 C s 114 -0.530551 9 C s 19 0.348931 2 N s 71 -0.349543 6 N s 97 0.350607 8 N s 123 -0.350178 10 N s 37 0.259372 3 C px 50 0.259461 4 C px Vector 14 Occ=1.000000D+00 E=-8.957784D-01 MO Center= -3.4D-04, 2.8D-03, -4.6D-06, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.376053 2 N s 71 0.375755 6 N s 97 -0.375805 8 N s 123 -0.376539 10 N s 7 0.211918 1 C px 59 -0.211754 5 C px 86 -0.191999 7 C py 112 0.192327 9 C py 33 0.190190 3 C px 46 -0.190013 4 C px Vector 15 Occ=1.000000D+00 E=-8.068818D-01 MO Center= 3.9D-05, -6.2D-06, -6.1D-06, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.493835 3 C s 49 1.493596 4 C s 10 -0.767197 1 C s 62 -0.767481 5 C s 88 -0.765839 7 C s 114 -0.766133 9 C s 32 -0.412874 3 C s 45 -0.412861 4 C s 11 -0.254697 1 C px 63 0.254752 5 C px Vector 16 Occ=1.000000D+00 E=-7.058353D-01 MO Center= 5.3D-05, -6.6D-05, -6.1D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.330848 3 C s 45 -0.330852 4 C s 38 -0.244057 3 C py 51 -0.244040 4 C py 10 0.186921 1 C s 62 -0.187016 5 C s 88 -0.183525 7 C s 114 0.183452 9 C s 3 0.159611 1 C px 55 0.159615 5 C px Vector 17 Occ=1.000000D+00 E=-5.843900D-01 MO Center= -8.3D-05, 1.5D-04, -6.3D-06, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.150355 1 C s 62 -1.150616 5 C s 88 1.149606 7 C s 114 -1.149269 9 C s 37 0.579713 3 C px 50 0.579937 4 C px 38 0.334586 3 C py 51 0.334828 4 C py 11 0.283871 1 C px 63 0.283934 5 C px Vector 18 Occ=1.000000D+00 E=-5.040831D-01 MO Center= -4.5D-06, 4.3D-05, -6.5D-06, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.353137 3 C s 49 0.352866 4 C s 30 -0.285642 3 C py 43 0.285625 4 C py 10 -0.187622 1 C s 62 -0.187733 5 C s 88 -0.186584 7 C s 114 -0.186140 9 C s 29 0.162395 3 C px 42 -0.162402 4 C px Vector 19 Occ=1.000000D+00 E=-4.997148D-01 MO Center= 1.4D-04, -2.0D-04, -6.3D-06, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.251933 1 C s 58 0.251980 5 C s 84 -0.249897 7 C s 110 -0.249860 9 C s 29 -0.216636 3 C px 42 0.216675 4 C px 3 0.168037 1 C px 55 -0.168067 5 C px 82 -0.159615 7 C py 108 0.159581 9 C py Vector 20 Occ=1.000000D+00 E=-3.781084D-01 MO Center= -4.5D-06, -4.6D-05, -6.0D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.204301 3 C pz 44 0.204299 4 C pz 5 0.168301 1 C pz 57 0.168299 5 C pz 83 0.168320 7 C pz 109 0.168312 9 C pz 35 0.155067 3 C pz 48 0.155066 4 C pz Vector 21 Occ=1.000000D+00 E=-3.301881D-01 MO Center= -4.3D-04, 2.1D-03, -3.9D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.296922 2 N s 71 0.296742 6 N s 97 0.296553 8 N s 123 0.296944 10 N s 95 -0.194917 8 N py 121 0.195161 10 N py 6 -0.186517 1 C s 58 -0.186399 5 C s 84 -0.186164 7 C s 110 -0.186404 9 C s Vector 22 Occ=1.000000D+00 E=-3.296558D-01 MO Center= -9.1D-05, -7.2D-05, -5.2D-06, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.191503 1 C pz 57 -0.191489 5 C pz 83 -0.191494 7 C pz 109 0.191479 9 C pz 9 0.159917 1 C pz 18 0.160312 2 N pz 61 -0.159907 5 C pz 70 -0.160300 6 N pz 87 -0.159910 7 C pz 96 -0.160284 8 N pz Vector 23 Occ=1.000000D+00 E=-3.266087D-01 MO Center= 1.3D-03, -1.6D-03, -4.2D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.313374 2 N s 71 -0.313724 6 N s 97 -0.310083 8 N s 123 0.309843 10 N s 23 0.210256 2 N s 75 -0.210487 6 N s 101 -0.207942 8 N s 127 0.207800 10 N s 16 -0.201892 2 N px 68 -0.202109 6 N px Vector 24 Occ=1.000000D+00 E=-3.256681D-01 MO Center= -7.6D-04, -4.5D-04, -3.9D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 0.292708 8 N s 123 -0.292575 10 N s 19 0.288881 2 N s 71 -0.288770 6 N s 10 -0.219337 1 C s 62 0.219415 5 C s 88 -0.218102 7 C s 114 0.218051 9 C s 101 0.200402 8 N s 127 -0.200327 10 N s Vector 25 Occ=1.000000D+00 E=-3.196253D-01 MO Center= -6.7D-04, -6.2D-05, -4.1D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.311848 2 N s 71 0.311732 6 N s 97 -0.311920 8 N s 123 -0.311891 10 N s 23 0.247047 2 N s 75 0.246980 6 N s 101 -0.247102 8 N s 127 -0.247078 10 N s 16 -0.208059 2 N px 68 0.207990 6 N px Vector 26 Occ=1.000000D+00 E=-3.117763D-01 MO Center= 5.3D-04, -8.0D-04, -4.9D-06, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.187082 1 C py 56 0.187164 5 C py 17 0.176630 2 N py 69 0.176709 6 N py 94 -0.174884 8 N px 120 -0.174824 10 N px 8 0.162554 1 C py 60 0.162622 5 C py Vector 27 Occ=1.000000D+00 E=-3.012926D-01 MO Center= 9.4D-05, -1.4D-04, -6.0D-06, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.188200 1 C pz 57 -0.188220 5 C pz 83 0.188242 7 C pz 109 -0.188228 9 C pz 18 0.183080 2 N pz 70 -0.183097 6 N pz 96 0.183090 8 N pz 122 -0.183072 10 N pz 9 0.160858 1 C pz 61 -0.160876 5 C pz Vector 28 Occ=1.000000D+00 E=-2.994178D-01 MO Center= -1.3D-03, -3.7D-04, -3.7D-06, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.184124 2 N py 69 0.183902 6 N py 81 0.184356 7 C px 107 0.184299 9 C px 4 0.168736 1 C py 56 0.168520 5 C py 85 0.167038 7 C px 111 0.167023 9 C px 21 0.157576 2 N py 73 0.157383 6 N py Vector 29 Occ=1.000000D+00 E=-2.978101D-01 MO Center= 7.1D-04, 1.5D-03, -5.0D-06, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.184843 8 N px 120 -0.185109 10 N px 17 0.157638 2 N py 69 -0.157734 6 N py Vector 30 Occ=1.000000D+00 E=-2.941422D-01 MO Center= 1.7D-05, 2.0D-04, -4.8D-06, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.190062 1 C pz 57 0.190058 5 C pz 83 -0.190029 7 C pz 109 -0.190060 9 C pz 18 0.186276 2 N pz 70 0.186271 6 N pz 96 -0.186210 8 N pz 122 -0.186238 10 N pz 9 0.159888 1 C pz 22 0.160643 2 N pz Vector 31 Occ=1.000000D+00 E=-2.847528D-01 MO Center= 4.1D-04, -3.5D-04, -4.7D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.198546 2 N py 69 -0.198613 6 N py 4 0.179667 1 C py 56 -0.179724 5 C py 81 -0.178792 7 C px 107 0.178761 9 C px 21 0.171676 2 N py 73 -0.171729 6 N py 8 0.165678 1 C py 60 -0.165739 5 C py Vector 32 Occ=1.000000D+00 E=-1.820947D-01 MO Center= -1.6D-05, 6.3D-05, -6.0D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.291763 3 C pz 48 0.291758 4 C pz 31 0.255217 3 C pz 44 0.255214 4 C pz 18 -0.176334 2 N pz 70 -0.176329 6 N pz 96 -0.176369 8 N pz 122 -0.176381 10 N pz 22 -0.173057 2 N pz 74 -0.173052 6 N pz Vector 33 Occ=0.000000D+00 E= 5.208505D-02 MO Center= 1.9D-05, -2.7D-05, -5.4D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.639574 3 C pz 52 -0.639526 4 C pz 35 0.369222 3 C pz 48 -0.369227 4 C pz 31 0.255433 3 C pz 44 -0.255439 4 C pz 22 -0.203387 2 N pz 74 0.203395 6 N pz 100 0.203465 8 N pz 126 -0.203460 10 N pz Vector 34 Occ=0.000000D+00 E= 1.354017D-01 MO Center= 4.2D-05, 4.5D-04, -6.4D-06, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 7.389649 3 C s 49 7.380500 4 C s 62 -2.298733 5 C s 10 -2.286239 1 C s 88 -2.289059 7 C s 114 -2.279212 9 C s 11 -2.073900 1 C px 63 2.077359 5 C px 90 -1.946087 7 C py 116 1.944617 9 C py Vector 35 Occ=0.000000D+00 E= 1.561090D-01 MO Center= -1.0D-03, 1.6D-03, 9.2D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 4.572565 3 C py 51 4.568811 4 C py 10 -3.586092 1 C s 62 3.576849 5 C s 88 3.537700 7 C s 114 -3.547759 9 C s 49 2.696797 4 C s 36 -2.673395 3 C s 37 -2.650617 3 C px 50 -2.649194 4 C px Vector 36 Occ=0.000000D+00 E= 1.596492D-01 MO Center= -3.6D-03, 6.4D-03, -5.6D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 11.086463 9 C s 10 10.948266 1 C s 88 -10.845006 7 C s 38 -10.784351 3 C py 51 -10.657205 4 C py 62 -10.709314 5 C s 49 -8.028342 4 C s 36 7.480391 3 C s 37 6.179045 3 C px 50 6.106122 4 C px Vector 37 Occ=0.000000D+00 E= 1.599474D-01 MO Center= 4.4D-03, -9.1D-03, -4.5D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 13.140977 3 C s 49 12.811943 4 C s 62 -5.920621 5 C s 88 -5.922281 7 C s 10 -5.474500 1 C s 114 -5.450172 9 C s 51 -3.271505 4 C py 38 2.815475 3 C py 63 2.289391 5 C px 11 -2.236376 1 C px Vector 38 Occ=0.000000D+00 E= 1.629520D-01 MO Center= 1.0D-03, 3.6D-04, -4.7D-06, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 18.674256 1 C s 62 -18.684207 5 C s 88 18.628319 7 C s 114 -18.627654 9 C s 37 9.363635 3 C px 50 9.367996 4 C px 11 6.715129 1 C px 63 6.718775 5 C px 90 6.378675 7 C py 116 6.379746 9 C py Vector 39 Occ=0.000000D+00 E= 1.791172D-01 MO Center= 4.5D-05, 1.3D-05, 3.4D-06, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.457219 1 C pz 65 1.456719 5 C pz 91 1.456857 7 C pz 117 1.457267 9 C pz 39 -1.431023 3 C pz 52 -1.430143 4 C pz 26 -0.475406 2 N pz 78 -0.475281 6 N pz 104 -0.475300 8 N pz 130 -0.475404 10 N pz Vector 40 Occ=0.000000D+00 E= 1.885149D-01 MO Center= 3.0D-04, -5.2D-04, 6.9D-05, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.834568 3 C pz 52 -7.834162 4 C pz 13 -3.610460 1 C pz 65 3.610177 5 C pz 91 3.608837 7 C pz 117 -3.609096 9 C pz 26 0.800924 2 N pz 78 -0.800829 6 N pz 104 -0.799091 8 N pz 130 0.799145 10 N pz Vector 41 Occ=0.000000D+00 E= 1.897785D-01 MO Center= 1.8D-03, -4.2D-03, -1.8D-06, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 15.923929 1 C s 62 -15.919795 5 C s 88 15.813920 7 C s 114 -15.799241 9 C s 37 8.004830 3 C px 50 7.999344 4 C px 38 4.540032 3 C py 51 4.539637 4 C py 11 4.270237 1 C px 63 4.283032 5 C px Vector 42 Occ=0.000000D+00 E= 1.904592D-01 MO Center= -2.2D-03, 3.6D-03, -8.1D-06, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.375264 1 C px 63 -3.356653 5 C px 116 2.742984 9 C py 90 -2.726085 7 C py 23 2.548007 2 N s 75 2.547963 6 N s 101 -2.547462 8 N s 127 -2.547535 10 N s 89 -1.968596 7 C px 115 1.972097 9 C px Vector 43 Occ=0.000000D+00 E= 1.936236D-01 MO Center= -3.4D-04, 8.1D-04, 4.2D-08, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 0.609692 7 C pz 117 -0.609774 9 C pz 13 0.593217 1 C pz 65 -0.593018 5 C pz 104 -0.479481 8 N pz 130 0.479655 10 N pz 26 -0.476103 2 N pz 78 0.475916 6 N pz 9 0.309230 1 C pz 61 -0.309081 5 C pz Vector 44 Occ=0.000000D+00 E= 1.980508D-01 MO Center= -1.7D-04, -1.2D-04, -8.0D-06, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 14.229468 3 C s 49 14.228419 4 C s 38 7.226611 3 C py 51 -7.224168 4 C py 10 -6.825135 1 C s 62 -6.825088 5 C s 88 -6.811760 7 C s 114 -6.816683 9 C s 37 -4.180847 3 C px 50 4.181237 4 C px Vector 45 Occ=0.000000D+00 E= 2.112347D-01 MO Center= -9.4D-04, 1.4D-03, -1.5D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 37.238917 3 C s 49 37.263711 4 C s 10 -18.367279 1 C s 62 -18.327128 5 C s 88 -18.290697 7 C s 114 -18.335256 9 C s 11 -7.389060 1 C px 63 7.375678 5 C px 90 -6.486782 7 C py 116 6.494980 9 C py Vector 46 Occ=0.000000D+00 E= 2.129405D-01 MO Center= 1.4D-03, -1.7D-03, -4.8D-05, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 41.338921 3 C py 51 41.343827 4 C py 10 -34.719628 1 C s 62 34.749233 5 C s 88 34.809491 7 C s 114 -34.788307 9 C s 36 -25.396813 3 C s 49 25.343436 4 C s 37 -23.827026 3 C px 50 -23.836247 4 C px Vector 47 Occ=0.000000D+00 E= 2.139391D-01 MO Center= 4.9D-04, -9.3D-04, -3.9D-06, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.354816 1 C pz 61 0.355031 5 C pz 87 -0.354914 7 C pz 113 -0.354713 9 C pz 26 -0.334950 2 N pz 78 -0.335287 6 N pz 104 0.335098 8 N pz 130 0.334976 10 N pz 5 0.220463 1 C pz 22 -0.220236 2 N pz Vector 48 Occ=0.000000D+00 E= 2.235278D-01 MO Center= 3.6D-04, 7.6D-05, 5.1D-06, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 47.635616 1 C s 62 -47.646064 5 C s 88 47.522071 7 C s 114 -47.507496 9 C s 37 22.810674 3 C px 50 22.819626 4 C px 38 13.109533 3 C py 51 13.119544 4 C py 11 12.817000 1 C px 63 12.818283 5 C px Vector 49 Occ=0.000000D+00 E= 2.285991D-01 MO Center= -9.7D-05, 1.8D-04, -1.2D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.917460 1 C pz 65 -0.917459 5 C pz 91 0.917312 7 C pz 117 -0.917265 9 C pz 9 -0.184942 1 C pz 61 0.184822 5 C pz 87 -0.184722 7 C pz 113 0.184796 9 C pz Vector 50 Occ=0.000000D+00 E= 2.392342D-01 MO Center= -3.7D-04, 1.8D-04, -5.7D-06, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 -2.962984 7 C px 115 2.954515 9 C px 12 2.751439 1 C py 64 -2.744682 5 C py 63 -1.188115 5 C px 11 1.176215 1 C px 37 -0.969382 3 C px 50 0.950888 4 C px 38 -0.584561 3 C py 51 0.548489 4 C py Vector 51 Occ=0.000000D+00 E= 2.627470D-01 MO Center= 1.0D-05, -1.2D-04, -2.8D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.744350 3 C pz 52 0.744702 4 C pz 26 -0.360582 2 N pz 78 -0.360522 6 N pz 35 -0.357314 3 C pz 48 -0.357339 4 C pz 104 -0.358933 8 N pz 130 -0.358858 10 N pz 9 0.331570 1 C pz 61 0.331574 5 C pz Vector 52 Occ=0.000000D+00 E= 2.694616D-01 MO Center= 3.0D-04, -1.9D-04, -7.5D-06, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.647538 1 C pz 65 2.648148 5 C pz 91 -2.644221 7 C pz 117 -2.644291 9 C pz 26 -0.766034 2 N pz 78 -0.766179 6 N pz 104 0.765822 8 N pz 130 0.765787 10 N pz Vector 53 Occ=0.000000D+00 E= 2.729978D-01 MO Center= 9.3D-04, -2.5D-04, -1.1D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 23.129100 1 C s 62 -23.136232 5 C s 88 23.164280 7 C s 114 -23.159456 9 C s 37 7.374980 3 C px 50 7.379706 4 C px 11 6.249421 1 C px 63 6.251010 5 C px 89 5.113754 7 C px 115 5.110662 9 C px Vector 54 Occ=0.000000D+00 E= 2.860016D-01 MO Center= -1.9D-04, 4.9D-04, 2.2D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.112090 1 C s 62 -10.114898 5 C s 88 -10.115703 7 C s 114 10.114344 9 C s 38 -8.732472 3 C py 51 -8.733024 4 C py 36 7.561051 3 C s 49 -7.558290 4 C s 37 5.039748 3 C px 50 5.042956 4 C px Vector 55 Occ=0.000000D+00 E= 2.909211D-01 MO Center= 5.8D-04, -2.9D-04, -2.3D-05, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 -10.108500 7 C px 115 10.115173 9 C px 12 9.807186 1 C py 64 -9.811482 5 C py 11 3.291673 1 C px 63 -3.290085 5 C px 37 -3.171206 3 C px 50 3.171594 4 C px 25 -2.192663 2 N py 77 2.193037 6 N py Vector 56 Occ=0.000000D+00 E= 2.933281D-01 MO Center= -6.8D-04, 1.4D-04, -7.5D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 5.745989 3 C s 49 5.727423 4 C s 88 -2.068828 7 C s 114 -2.056707 9 C s 62 -1.954946 5 C s 10 -1.918598 1 C s 101 -1.139836 8 N s 127 -1.140372 10 N s 23 -1.066969 2 N s 75 -1.064550 6 N s Vector 57 Occ=0.000000D+00 E= 2.959231D-01 MO Center= 9.1D-05, -1.4D-04, 8.2D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.040774 3 C pz 52 3.042274 4 C pz 13 -1.964590 1 C pz 65 -1.964807 5 C pz 91 -1.967947 7 C pz 117 -1.967391 9 C pz 26 0.572993 2 N pz 78 0.573136 6 N pz 104 0.573564 8 N pz 130 0.573261 10 N pz Vector 58 Occ=0.000000D+00 E= 3.276535D-01 MO Center= -6.9D-05, 9.8D-05, -2.0D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.118189 3 C pz 52 -8.118111 4 C pz 13 -2.069613 1 C pz 65 2.069560 5 C pz 91 2.070546 7 C pz 117 -2.070503 9 C pz 35 -0.477613 3 C pz 48 0.477603 4 C pz 26 -0.207348 2 N pz 78 0.207296 6 N pz Vector 59 Occ=0.000000D+00 E= 3.344348D-01 MO Center= -5.0D-04, -8.7D-04, -2.1D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -44.655817 3 C py 51 -44.650748 4 C py 10 42.842483 1 C s 62 -42.843508 5 C s 88 -42.952429 7 C s 114 42.954062 9 C s 36 31.010036 3 C s 49 -31.011400 4 C s 37 25.720688 3 C px 50 25.735845 4 C px Vector 60 Occ=0.000000D+00 E= 3.384130D-01 MO Center= 8.6D-04, 2.1D-04, -2.4D-06, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.532655 3 C px 50 -5.461604 4 C px 51 -3.211191 4 C py 38 3.165008 3 C py 62 -2.504989 5 C s 10 -2.367952 1 C s 88 2.369877 7 C s 114 2.358860 9 C s 90 1.957186 7 C py 116 -1.949829 9 C py Vector 61 Occ=0.000000D+00 E= 3.491578D-01 MO Center= -7.5D-04, 2.0D-04, -4.5D-07, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 44.076552 1 C s 62 -44.075372 5 C s 88 43.940452 7 C s 114 -43.922515 9 C s 37 19.750710 3 C px 50 19.764456 4 C px 38 11.324306 3 C py 51 11.338517 4 C py 11 9.742001 1 C px 63 9.742508 5 C px Vector 62 Occ=0.000000D+00 E= 3.550703D-01 MO Center= 1.5D-04, 4.7D-04, -1.2D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 27.636941 3 C s 49 27.636518 4 C s 10 -15.025083 1 C s 62 -15.026320 5 C s 88 -14.990223 7 C s 114 -15.004809 9 C s 38 9.284577 3 C py 51 -9.276921 4 C py 37 -5.367250 3 C px 50 5.367873 4 C px Vector 63 Occ=0.000000D+00 E= 3.772318D-01 MO Center= 1.7D-03, -3.3D-03, 1.5D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 12.466056 3 C pz 52 -12.474027 4 C pz 13 -4.851961 1 C pz 65 4.859535 5 C pz 91 4.861882 7 C pz 117 -4.853942 9 C pz 26 1.546151 2 N pz 78 -1.551532 6 N pz 104 -1.553016 8 N pz 130 1.547341 10 N pz Vector 64 Occ=0.000000D+00 E= 3.847400D-01 MO Center= -3.1D-03, 2.5D-03, 2.3D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -2.568847 3 C pz 52 -2.518109 4 C pz 13 2.346949 1 C pz 117 2.337879 9 C pz 65 2.325913 5 C pz 91 2.319310 7 C pz 26 -1.543172 2 N pz 78 -1.536080 6 N pz 104 -1.532111 8 N pz 130 -1.537195 10 N pz Vector 65 Occ=0.000000D+00 E= 3.873432D-01 MO Center= 8.1D-04, 6.2D-04, 4.5D-05, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 28.400404 1 C s 62 -28.407784 5 C s 88 28.417431 7 C s 114 -28.409279 9 C s 37 10.649974 3 C px 50 10.661450 4 C px 11 10.217377 1 C px 63 10.219988 5 C px 90 9.398888 7 C py 116 9.395602 9 C py Vector 66 Occ=0.000000D+00 E= 3.911173D-01 MO Center= 9.7D-04, 1.2D-03, -9.2D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.647348 1 C pz 65 -1.648369 5 C pz 91 1.643462 7 C pz 117 -1.645976 9 C pz 26 -1.453357 2 N pz 78 1.454028 6 N pz 104 -1.451317 8 N pz 130 1.452832 10 N pz 22 0.290032 2 N pz 74 -0.290162 6 N pz Vector 67 Occ=0.000000D+00 E= 3.945397D-01 MO Center= -2.5D-03, 3.9D-03, -3.5D-06, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 47.165366 3 C s 49 47.223081 4 C s 10 -23.667033 1 C s 62 -23.593869 5 C s 88 -23.561169 7 C s 114 -23.662085 9 C s 90 -8.516055 7 C py 116 8.542789 9 C py 11 -8.457233 1 C px 63 8.429769 5 C px Vector 68 Occ=0.000000D+00 E= 3.961906D-01 MO Center= -2.0D-03, -2.7D-05, -3.9D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 15.459894 3 C s 49 15.481240 4 C s 38 10.046904 3 C py 51 -10.023220 4 C py 10 -6.046370 1 C s 88 -6.013593 7 C s 114 -5.993429 9 C s 62 -5.961047 5 C s 37 -5.842818 3 C px 50 5.804460 4 C px Vector 69 Occ=0.000000D+00 E= 3.992215D-01 MO Center= 5.2D-03, -4.8D-03, -1.6D-04, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -39.172033 3 C py 51 -39.204961 4 C py 10 36.475813 1 C s 62 -36.552216 5 C s 88 -36.500012 7 C s 114 36.443387 9 C s 36 27.160131 3 C s 49 -27.021781 4 C s 37 22.608719 3 C px 50 22.614685 4 C px Vector 70 Occ=0.000000D+00 E= 4.078979D-01 MO Center= -3.6D-03, -1.9D-03, -7.0D-06, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 12.235227 3 C px 50 -12.265155 4 C px 11 -8.662203 1 C px 63 8.641080 5 C px 38 7.147361 3 C py 51 -7.117504 4 C py 90 6.874298 7 C py 116 -6.867736 9 C py 89 5.274323 7 C px 115 -5.260403 9 C px Vector 71 Occ=0.000000D+00 E= 4.091688D-01 MO Center= 2.1D-03, -2.6D-04, -1.3D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 6.664134 9 C s 88 -6.617312 7 C s 10 6.549987 1 C s 62 -6.485074 5 C s 38 -6.375357 3 C py 51 -6.344466 4 C py 49 -4.365131 4 C s 36 4.252368 3 C s 50 3.645714 4 C px 37 3.626690 3 C px Vector 72 Occ=0.000000D+00 E= 4.185807D-01 MO Center= -7.7D-04, 1.4D-03, -3.2D-06, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 68.671576 3 C s 49 68.631263 4 C s 10 -34.589897 1 C s 62 -34.634017 5 C s 88 -34.566213 7 C s 114 -34.530219 9 C s 11 -12.680153 1 C px 63 12.688737 5 C px 90 -10.498068 7 C py 116 10.493418 9 C py Vector 73 Occ=0.000000D+00 E= 4.251667D-01 MO Center= -4.7D-04, 2.6D-04, 5.5D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.952659 3 C pz 52 -3.951275 4 C pz 13 -2.164433 1 C pz 65 2.162864 5 C pz 91 2.163756 7 C pz 117 -2.164447 9 C pz 26 1.146779 2 N pz 78 -1.145888 6 N pz 104 -1.146569 8 N pz 130 1.146908 10 N pz Vector 74 Occ=0.000000D+00 E= 4.341945D-01 MO Center= 6.3D-04, -2.9D-04, -2.5D-05, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.130778 1 C pz 65 4.133119 5 C pz 91 -4.141966 7 C pz 117 -4.142484 9 C pz 26 -2.332134 2 N pz 78 -2.333184 6 N pz 104 2.338498 8 N pz 130 2.338447 10 N pz 22 0.290259 2 N pz 74 0.290385 6 N pz Vector 75 Occ=0.000000D+00 E= 4.387596D-01 MO Center= 1.2D-03, 4.2D-04, -1.2D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 7.161172 7 C s 114 -7.159292 9 C s 12 -6.385255 1 C py 64 -6.388228 5 C py 37 6.268503 3 C px 50 6.270486 4 C px 38 5.174201 3 C py 51 5.183558 4 C py 10 5.119028 1 C s 62 -5.117074 5 C s Vector 76 Occ=0.000000D+00 E= 4.391030D-01 MO Center= -2.9D-04, 8.1D-04, -2.6D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 51.305186 3 C py 51 51.298822 4 C py 10 -44.907773 1 C s 62 44.911282 5 C s 88 44.742118 7 C s 114 -44.746405 9 C s 36 -32.633656 3 C s 49 32.633811 4 C s 37 -29.768913 3 C px 50 -29.777871 4 C px Vector 77 Occ=0.000000D+00 E= 4.448069D-01 MO Center= -9.4D-05, -2.2D-06, 2.0D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 54.524433 1 C s 62 -54.543379 5 C s 88 54.364074 7 C s 114 -54.348499 9 C s 37 27.698305 3 C px 50 27.702693 4 C px 38 15.891733 3 C py 51 15.897188 4 C py 11 14.658744 1 C px 63 14.665882 5 C px Vector 78 Occ=0.000000D+00 E= 4.784130D-01 MO Center= 1.0D-03, -4.9D-04, 1.6D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 18.717886 3 C px 50 -18.740665 4 C px 38 10.834538 3 C py 51 -10.801362 4 C py 89 10.501508 7 C px 115 -10.492801 9 C px 11 -7.999584 1 C px 63 7.991887 5 C px 10 -7.911477 1 C s 62 -7.884456 5 C s Vector 79 Occ=0.000000D+00 E= 4.892780D-01 MO Center= -6.5D-04, -7.3D-04, -2.9D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 15.052645 3 C py 51 15.060862 4 C py 10 -11.438417 1 C s 62 11.443179 5 C s 88 10.626819 7 C s 114 -10.640809 9 C s 37 -8.902001 3 C px 50 -8.883818 4 C px 36 -8.030359 3 C s 49 8.038795 4 C s Vector 80 Occ=0.000000D+00 E= 4.908422D-01 MO Center= -1.1D-03, 3.3D-03, -9.7D-06, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 23.796121 7 C s 114 -23.805958 9 C s 10 23.409308 1 C s 62 -23.425763 5 C s 37 9.157686 3 C px 50 9.171086 4 C px 38 5.662967 3 C py 51 5.666151 4 C py 11 4.464306 1 C px 63 4.455615 5 C px Vector 81 Occ=0.000000D+00 E= 4.962179D-01 MO Center= 1.6D-03, -2.3D-03, -9.0D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 10.768069 1 C py 64 -10.776164 5 C py 89 -10.496440 7 C px 115 10.481385 9 C px 25 -3.538515 2 N py 77 3.542942 6 N py 116 -3.421033 9 C py 90 3.402991 7 C py 102 3.054048 8 N px 128 -3.048550 10 N px Vector 82 Occ=0.000000D+00 E= 5.031128D-01 MO Center= -4.9D-04, -7.3D-05, -6.7D-06, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 15.837944 3 C s 49 15.823005 4 C s 10 -9.505636 1 C s 62 -9.499865 5 C s 88 -9.466930 7 C s 114 -9.428481 9 C s 51 -3.792894 4 C py 38 3.768354 3 C py 23 2.467290 2 N s 75 2.464325 6 N s alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 20 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.997 alpha 21 22 23 24 25 26 27 28 29 30 beta 22 21 23 24 25 26 27 30 28 29 overlap 0.997 0.999 0.998 0.999 1.000 0.998 0.998 0.998 0.999 0.999 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 37 36 38 39 43 overlap 1.000 0.997 0.993 0.999 0.994 0.999 0.994 1.000 0.998 0.997 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 42 44 47 45 46 48 49 50 overlap 1.000 1.000 1.000 1.000 0.992 1.000 1.000 1.000 1.000 1.000 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 52 53 54 55 56 57 58 59 60 overlap 0.994 0.993 1.000 1.000 0.998 0.998 0.996 0.976 0.999 1.000 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 66 65 67 68 69 71 overlap 1.000 0.999 0.969 0.998 0.999 1.000 0.999 0.998 1.000 0.993 alpha 71 72 73 74 75 76 77 78 79 80 beta 70 73 72 74 76 75 77 78 79 80 overlap 1.000 0.972 1.000 0.999 0.992 0.998 0.998 1.000 0.997 1.000 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 88 87 89 90 overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.994 1.000 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 92 93 96 94 95 97 98 99 100 overlap 1.000 1.000 1.000 0.994 1.000 1.000 0.992 1.000 0.992 1.000 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 121 122 123 124 125 126 127 128 beta 121 122 123 124 125 126 127 128 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7655 (Exact = 0.7500) center of mass -------------- x = -0.00000059 y = -0.00000731 z = -0.00000985 moments of inertia (a.u.) ------------------ 1268.663560520476 31.957982696149 0.008152599222 31.957982696149 1231.363876404571 -0.075071755988 0.008152599222 -0.075071755988 2500.027427946679 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -33.000000 -32.000000 64.000000 1 1 0 0 0.000093 0.000077 0.000054 -0.000037 1 0 1 0 -0.000083 0.000191 0.000194 -0.000468 1 0 0 1 0.000007 0.000324 0.000313 -0.000630 2 2 0 0 -72.100393 -349.153041 -338.526073 615.578721 2 1 1 0 -3.022193 6.441451 6.519560 -15.983204 2 1 0 1 -0.000062 0.002025 0.001989 -0.004076 2 0 2 0 -68.620483 -356.702726 -346.151155 634.233398 2 0 1 1 -0.001396 -0.019724 -0.019203 0.037530 2 0 0 2 -44.194533 -22.939200 -21.255335 0.000002 Parallel integral file used 551 records with 0 large values zmat_compare_dump_purereal: saved real matrix to "./perm/tcne.zmat_compare.fock_alpha_gs.im" zmat_compare_dump_purereal: saved real matrix to "./perm/tcne.zmat_compare.dens_alpha_gs.im" zmat_compare_dump_purereal: saved real matrix to "./perm/tcne.zmat_compare.fock_beta_gs.im" zmat_compare_dump_purereal: saved real matrix to "./perm/tcne.zmat_compare.dens_beta_gs.im" Task times cpu: 33.8s wall: 40.4s NWChem Input Module ------------------- NWChem DFT Module ----------------- Tetracyanoethylene dimer charge transfer int_init: cando_txs set to always be F Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 10 No. of electrons : 64 Alpha electrons : 32 Beta electrons : 32 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** AO basis - number of functions: 130 number of shells: 70 A Charge density fitting basis will be used. CD basis - number of functions: 440 number of shells: 140 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-09 Convergence on gradient requested: 5.00D-04 XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 CAM-Becke88 Exchange Functional 1.000 VWN V Correlation Functional 0.190 local Lee-Yang-Parr Correlation Functional 0.810 Range-Separation Parameters --------------------------- Alpha : 0.19 Beta : 0.46 Gamma : 0.33 Short-Range HF : F Grid Information ---------------- Grid used for XC integration: fine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 70 14.0 590 N 0.65 70 16.0 590 Grid pruning is: on Number of quadrature shells: 700 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 2 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 2.09394E-06 Largest S eigenvalue : 5.80468E-06 !! The overlap matrix has 2 vectors deemed linearly dependent with eigenvalues: 2.09D-06 5.80D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -440.91469325 Non-variational initial energy ------------------------------ Total energy = -445.742126 1-e energy = -1333.076024 2-e energy = 515.164396 HOMO = -0.309497 LUMO = -0.149034 Time after variat. SCF: 36.7 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 7436000. This is reduced with Schwarz screening to: 3467200. Incore requires a per proc buffer size of: 164403. The minimum integral buffer size is: 3960 Minimum dble words available (all nodes) is: 209712006 This is reduced (for later use) to: 209176690 Suggested buffer size is: 164403 0.164 MW buffer allocated for incore 3-center 2e- integral storage on stack. The percent of 3c 2e- integrals held in-core is: 100.00 Time prior to 1st pass: 36.9 Integral file = ./scratch/tcne.aoints.00 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 48 Max. records in file = 15444975 No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.441D+06 #integrals = 2.379D+07 #direct = 0.0% #cached =100.0% File balance: exchanges= 12 moved= 28 time= 0.0 Grid_pts file = ./scratch/tcne.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 8 Max. recs in file = 82365855 Grid integrated density: 64.035199188946 Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 101.61 101611461 Stack Space remaining (MW): 104.69 104691531 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -442.9844470615 -8.15D+02 3.08D+02 1.55D+01 39.8 3.09D+02 1.37D+01 Grid integrated density: 64.000014555660 Requested integration accuracy: 0.10E-06 d= 0,ls=0.0,diis 2 -441.2664583044 1.72D+00 3.92D+01 5.07D+00 40.7 3.95D+01 5.06D+00 Grid integrated density: 64.000013472857 Requested integration accuracy: 0.10E-06 d= 0,ls=0.0,diis 3 -439.3819392165 1.88D+00 1.78D+02 9.32D+00 41.6 1.78D+02 9.33D+00 d= 0,ls=0.0,diis 4 -444.4784220929 -5.10D+00 3.21D+01 3.51D-01 42.5 3.22D+01 3.51D-01 d= 0,ls=0.0,diis 5 -444.6277926841 -1.49D-01 1.44D+01 2.83D-01 43.3 1.45D+01 2.83D-01 d= 0,ls=0.0,diis 6 -444.7050198854 -7.72D-02 1.94D+01 1.77D-01 44.2 1.94D+01 1.78D-01 d= 0,ls=0.0,diis 7 -444.7795741928 -7.46D-02 1.64D+01 1.14D-01 45.1 1.64D+01 1.14D-01 d= 0,ls=0.0,diis 8 -444.8439698863 -6.44D-02 4.76D+00 4.49D-02 46.0 4.78D+00 4.49D-02 Resetting Diis d= 0,ls=0.0,diis 9 -444.8626420174 -1.87D-02 3.74D+00 2.33D-02 46.9 3.76D+00 2.33D-02 d= 0,ls=0.0,diis 10 -444.8768637269 -1.42D-02 1.62D+00 6.34D-03 47.8 1.62D+00 6.35D-03 d= 0,ls=0.0,diis 11 -444.8825168687 -5.65D-03 2.66D-02 1.60D-04 48.7 2.68D-02 1.61D-04 d= 0,ls=0.0,diis 12 -444.8824166774 1.00D-04 8.55D-04 4.36D-04 49.6 8.58D-04 4.35D-04 d= 0,ls=0.0,diis 13 -444.8826125600 -1.96D-04 1.82D-04 1.06D-05 50.5 1.83D-04 1.10D-05 d= 0,ls=0.0,diis 14 -444.8826167125 -4.15D-06 1.24D-04 1.12D-06 51.5 1.24D-04 1.02D-06 d= 0,ls=0.0,diis 15 -444.8826170812 -3.69D-07 4.44D-05 3.29D-07 52.4 4.44D-05 3.41D-07 d= 0,ls=0.0,diis 16 -444.8826171840 -1.03D-07 1.67D-05 1.17D-07 53.3 1.65D-05 1.25D-07 d= 0,ls=0.0,diis 17 -444.8826172040 -2.00D-08 3.21D-06 8.78D-08 54.2 2.68D-06 8.68D-08 d= 0,ls=0.0,diis 18 -444.8826172101 -6.06D-09 2.36D-06 8.60D-08 55.1 1.98D-06 8.62D-08 d= 0,ls=0.0,diis 19 -444.8826172180 -7.91D-09 1.69D-06 8.58D-08 56.0 2.07D-06 8.56D-08 d= 0,ls=0.0,diis 20 -444.8826172242 -6.19D-09 1.95D-06 8.55D-08 56.9 2.64D-06 8.57D-08 d= 0,ls=0.0,diis 21 -444.8826172307 -6.55D-09 2.31D-06 8.53D-08 57.8 1.86D-06 8.53D-08 d= 0,ls=0.0,diis 22 -444.8826172361 -5.36D-09 3.82D-06 8.52D-08 58.7 3.90D-06 8.52D-08 d= 0,ls=0.0,diis 23 -444.8826172443 -8.22D-09 3.10D-06 8.51D-08 59.6 3.07D-06 8.51D-08 d= 0,ls=0.0,diis 24 -444.8826172494 -5.07D-09 5.59D-06 8.51D-08 60.5 5.38D-06 8.50D-08 d= 0,ls=0.0,diis 25 -444.8826172547 -5.29D-09 1.78D-06 8.49D-08 61.4 1.88D-06 8.49D-08 d= 0,ls=0.0,diis 26 -444.8826172553 -6.84D-10 1.11D-06 8.49D-08 62.3 1.16D-06 8.49D-08 d= 0,ls=0.0,diis 27 -444.8826172555 -1.52D-10 1.80D-07 8.48D-08 63.2 2.00D-07 8.48D-08 d= 0,ls=0.0,diis 28 -444.8826172555 -7.96D-12 6.09D-08 8.48D-08 64.1 5.58D-08 8.48D-08 d= 0,ls=0.0,diis 29 -444.8826172555 -1.82D-12 2.07D-08 8.48D-08 65.0 2.38D-08 8.48D-08 d= 0,ls=0.0,diis 30 -444.8826172555 2.50D-12 8.98D-09 8.48D-08 65.9 7.66D-09 8.48D-08 d= 0,ls=0.0,diis 31 -444.8826172555 -1.59D-12 6.43D-09 8.48D-08 66.8 6.60D-09 8.48D-08 d= 0,ls=0.0,diis 32 -444.8826172555 5.68D-13 4.75D-09 8.48D-08 67.7 4.78D-09 8.48D-08 d= 0,ls=0.0,diis 33 -444.8826172555 -7.96D-13 3.59D-09 8.48D-08 68.6 2.98D-09 8.48D-08 d= 0,ls=0.0,diis 34 -444.8826172555 -1.25D-12 2.09D-09 8.48D-08 69.5 2.15D-09 8.48D-08 d= 0,ls=0.0,diis 35 -444.8826172555 1.93D-12 2.21D-09 8.48D-08 70.4 1.99D-09 8.48D-08 d= 0,ls=0.0,diis 36 -444.8826172555 -1.93D-12 2.10D-09 8.48D-08 71.3 2.44D-09 8.48D-08 d= 0,ls=0.0,diis 37 -444.8826172555 -6.82D-13 1.07D-09 8.48D-08 72.2 1.10D-09 8.48D-08 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. d= 0,ls=0.0,diis 38 -444.8826172555 1.48D-12 9.08D-10 8.48D-08 73.1 9.63D-10 8.48D-08 Total DFT energy = -444.882617255503 One electron energy = -1334.550375570805 Coulomb energy = 576.708725614196 Exchange-Corr. energy = -59.210469875031 Nuclear repulsion energy = 372.169502576138 Numeric. integr. density = 63.999999906711 Total iterative time = 36.2s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 10 Occ=1.000000D+00 E=-1.033291D+01 MO Center= 4.2D-03, -1.3D-02, 3.0D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.496784 5 C s 1 0.493512 1 C s 79 0.493120 7 C s 105 0.487488 9 C s 36 0.415759 3 C s 49 0.414194 4 C s 88 -0.224922 7 C s 10 -0.223209 1 C s 62 -0.224324 5 C s 114 -0.221915 9 C s Vector 11 Occ=1.000000D+00 E=-1.105993D+00 MO Center= -1.8D-04, -4.8D-04, 3.0D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.873450 3 C s 49 1.872827 4 C s 10 -0.974646 1 C s 62 -0.975455 5 C s 88 -0.973221 7 C s 114 -0.973165 9 C s 11 -0.319325 1 C px 63 0.319508 5 C px 90 -0.288101 7 C py 116 0.288118 9 C py Vector 12 Occ=1.000000D+00 E=-1.093586D+00 MO Center= -1.1D-03, -2.5D-04, 3.0D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.342344 2 N s 71 -0.342075 6 N s 97 -0.343170 8 N s 123 0.342976 10 N s 38 -0.304255 3 C py 51 -0.304197 4 C py 10 0.266361 1 C s 62 -0.266182 5 C s 88 -0.266165 7 C s 114 0.266365 9 C s Vector 13 Occ=1.000000D+00 E=-1.089384D+00 MO Center= 1.6D-03, -2.0D-03, 3.0D+00, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.510078 1 C s 62 -0.510544 5 C s 88 0.508210 7 C s 114 -0.508369 9 C s 19 0.356856 2 N s 71 -0.357424 6 N s 97 0.356578 8 N s 123 -0.356115 10 N s 37 0.248408 3 C px 50 0.248481 4 C px Vector 14 Occ=1.000000D+00 E=-1.086804D+00 MO Center= -3.7D-04, 2.7D-03, 3.0D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.383799 2 N s 71 0.383493 6 N s 97 -0.383243 8 N s 123 -0.383963 10 N s 7 0.220640 1 C px 59 -0.220468 5 C px 86 -0.199848 7 C py 112 0.200179 9 C py 33 0.194837 3 C px 46 -0.194657 4 C px Vector 15 Occ=1.000000D+00 E=-1.025776D+00 MO Center= 5.0D-05, 9.8D-06, 3.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.241579 3 C s 49 1.241426 4 C s 10 -0.636242 1 C s 62 -0.636393 5 C s 88 -0.635076 7 C s 114 -0.635358 9 C s 32 -0.437160 3 C s 45 -0.437145 4 C s 11 -0.211185 1 C px 63 0.211209 5 C px Vector 16 Occ=1.000000D+00 E=-9.223269D-01 MO Center= 5.2D-05, -6.3D-05, 3.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.382231 3 C s 45 -0.382242 4 C s 38 -0.221792 3 C py 51 -0.221776 4 C py 10 0.164959 1 C s 62 -0.165056 5 C s 88 -0.161669 7 C s 114 0.161589 9 C s 3 0.158575 1 C px 55 0.158578 5 C px Vector 17 Occ=1.000000D+00 E=-7.953665D-01 MO Center= -8.0D-05, 1.4D-04, 3.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.149943 1 C s 62 -1.150206 5 C s 88 1.149134 7 C s 114 -1.148803 9 C s 37 0.585705 3 C px 50 0.585936 4 C px 38 0.337996 3 C py 51 0.338242 4 C py 11 0.284647 1 C px 63 0.284710 5 C px Vector 18 Occ=1.000000D+00 E=-7.218283D-01 MO Center= -3.3D-06, 4.5D-05, 3.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.418943 3 C s 49 0.418677 4 C s 30 -0.298987 3 C py 43 0.298968 4 C py 10 -0.217334 1 C s 62 -0.217451 5 C s 88 -0.216705 7 C s 114 -0.216312 9 C s 29 0.171571 3 C px 42 -0.171579 4 C px Vector 19 Occ=1.000000D+00 E=-7.078716D-01 MO Center= 1.4D-04, -1.9D-04, 3.0D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -0.228428 3 C px 42 0.228468 4 C px 6 0.224909 1 C s 58 0.224951 5 C s 84 -0.224247 7 C s 110 -0.224215 9 C s 3 0.168688 1 C px 55 -0.168717 5 C px 82 -0.160325 7 C py 108 0.160293 9 C py Vector 20 Occ=1.000000D+00 E=-5.874882D-01 MO Center= -7.9D-07, -3.4D-05, 3.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.247888 3 C pz 44 0.247887 4 C pz 35 0.192647 3 C pz 48 0.192647 4 C pz 5 0.154921 1 C pz 57 0.154917 5 C pz 83 0.154967 7 C pz 109 0.154961 9 C pz Vector 21 Occ=1.000000D+00 E=-5.239620D-01 MO Center= -8.0D-05, -8.3D-05, 3.0D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.190165 1 C pz 57 -0.190153 5 C pz 83 -0.190272 7 C pz 109 0.190255 9 C pz 18 0.161038 2 N pz 70 -0.161027 6 N pz 96 -0.161133 8 N pz 122 0.161116 10 N pz 9 0.155035 1 C pz 61 -0.155026 5 C pz Vector 22 Occ=1.000000D+00 E=-5.128689D-01 MO Center= -3.5D-04, 1.9D-03, 3.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.301963 2 N s 71 0.301798 6 N s 97 0.302173 8 N s 123 0.302557 10 N s 6 -0.198458 1 C s 58 -0.198348 5 C s 84 -0.198297 7 C s 95 -0.197970 8 N py 110 -0.198540 9 C s 121 0.198199 10 N py Vector 23 Occ=1.000000D+00 E=-5.087500D-01 MO Center= 1.2D-03, -1.5D-03, 3.0D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -0.329244 8 N s 123 0.329004 10 N s 19 0.325358 2 N s 71 -0.325698 6 N s 16 -0.203825 2 N px 68 -0.204030 6 N px 95 0.197002 8 N py 121 0.196879 10 N py 101 -0.193340 8 N s 127 0.193214 10 N s Vector 24 Occ=1.000000D+00 E=-5.081807D-01 MO Center= -7.5D-04, -5.0D-04, 3.0D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.335074 1 C s 62 -0.335161 5 C s 88 0.335058 7 C s 114 -0.334947 9 C s 19 -0.306144 2 N s 71 0.306031 6 N s 97 -0.302354 8 N s 123 0.302208 10 N s 16 0.204317 2 N px 68 0.204244 6 N px Vector 25 Occ=1.000000D+00 E=-5.028895D-01 MO Center= -7.6D-04, -5.4D-05, 3.0D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.328775 2 N s 71 0.328638 6 N s 97 -0.328335 8 N s 123 -0.328313 10 N s 23 0.231694 2 N s 75 0.231628 6 N s 101 -0.231481 8 N s 127 -0.231461 10 N s 16 -0.211818 2 N px 68 0.211740 6 N px Vector 26 Occ=1.000000D+00 E=-4.977288D-01 MO Center= 7.3D-04, -9.1D-04, 3.0D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.214792 3 C py 51 0.214812 4 C py 4 -0.189483 1 C py 56 -0.189593 5 C py 10 -0.184486 1 C s 62 0.184514 5 C s 88 0.182940.194837 3 C px 26485D+00 Bfn. Coefficient3hD N s 26485D+00 Bfn11 1 0 -0.000083 59 81.1D+01 Bfn. C334947 61760E=-7.218283D-01 M 1.5D-04, 1.6D-04, -9.1D-04, 3.0D+03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 19033 0.204318 2 N pz 79 -8.161027 6 N pz 109 6 -0.302333 8 N pz 83 3 0.302547 4 C pz 00 7 0.190165 1 C pz 500 9 0.158577 5 C pz 88749 -0.199842 7 C pz 500.66356.190255 9 C pz 61 0.155035 1 C pz 66gy 0.158577 5 C p1D+01 BfnVector 18 Occ=1.00000 9551E= 5.031128D-01 MO Cente3, -6Cente4, -9.1D-04, 3.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ----------9 119125 0.197008 2 N px 0 83 0.161110 6 N px 1 57852 0.20431 26485D+00 Bfn11 1 0 55 3.542942 6 N py 3 527 -0.189483 1 C py 5 3 0.21120 59 81.1D+01 BfnVector 19 Occ=1.00000 8 E=-7.078716D-01 MO Center= D-06,te4, -9.1D-04, 3.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ----------1 5 9 0.35681 26485D+00 Bfn11 1 0 5 8 -0.542942 6 N py 8 12852 -10.496440 7 C px 0 5 536 0.288117 5 C px 72652-10.496440 7 C px 72831 0.288117 5 C px 3 70 -0.189483 1 C py 7053 4.455612 6 N py 1256 0.538515 2 N py 836152-1083 59 81.1D+01 Bf3Vector 20 Occ=1.00000 2 E=-5.128689D-01 MO1Center= D+00,te4, -9.1D-04, 3.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 193 0.204318 2 N pz 193 82-1083 7 6 N pz 993 -0.328333 8 N pz 830 E 0.302547 4 C pz 0928 0.335021 1 C pz 50927 0.184553 5 C pz 8092 .199842 7 C pz 50925 0.200173 5 C pz 122207 0.383718 2 N pz 4 122207 0.211747 5 C p1D+01 Bf3Vector 21 Occ=1.00000): =-7.078716D-01 MO4Center= -4.6D-04, -9.1D-04, 3.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ----------1 209 0.538515 2 N py n11 1 0 20995 3.542942 6 N py 3 8125 0.189483 1 C py 5613 0.154912 6 N py 8 -10 -10.496440 7 C px 0 5 006 -0.288117 5 C px 12710 -10.538515 2 N py 42 10 -10.542942 6 N py 18562 0.220645 2 N py n 705 0.21120 59 81.1D+01 Bf3Vector 22 Occ=1.00000 830E=-7.078716D-01 MO1C7nter= -6Center= -8.3D-05, 3.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ----------- 77606 1.241547 3 C pz 77607 0.247887 4 C pz ---- 31628 0.247888 3 C pz 446286 0.247887 4 C pz 1 54 5s 8 2 N pz 74 5 0.3834 7 6 N pz 94 0.328333 8 N pz 84 8 0.302547 4 C pz 8 2 8 2 N pz 4 8 0.211747 5 C p1D+01 Bf3Vector 0 15 Occ=1.000000D6 0E=-4.977288D-01 MO3.0D-05, 8444D-05, 9.8D-06, 3.0D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ----------- 1010y 0.241547 3 C pz - 1010y -0.437187 4 C pz ---- 3883 0.382288 3 C pz - 3883 -0.437187 4 C pz 11 1 0 251 112.382288 3 C pz 5 6 91 -0.437187 4 C pz 8369 -349.383718 2 N pz 4 12369 -0.342087 4 C pz 10 1970 -0.161133 8 N pz 99702E 0.302547 4 C p1D+01 Bf34ector 0 15 Occ=1.00000 109 DOL): 1.00D-02 MO Cente2= -8.0D-01, -9.1D-04, 3.0D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8261480 1.873492 3 C py 4.668 -0.221776 4 C py 5.36343 0.284669 7 C s 5.3696 -1.148803 9 C s 3.-444 0.184514 5 C 3.-97 0.508210 7 C s -2.36968 -0.382242 4 C ----- 681 0.382231 3 C ------7--- 3 1.873495 3 C px 34586 -0.221770 6 N px 35ector 0 15 Occ=1.00000 554 E=-7): 1.00D-02 M Cente2= -8.0D-01, -9.1D-04, 3.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35285 0.247843 1 C s 04629 0.184514 5 C s 04743 .199879 3 C s -44 -0.382242 4 C s 90 14873492 3 C py ----- 693 0.247843 1 C s 16 74 1.241426 4 C 59260 0.266361 1 C py 118999 -1.148803 9 C 52563 -0.194657 4 C px 36ector 0 15 Occ=1.0000D+0 1029enter: 1.00D-02 MO1.6D-03, 4.2D-03, -1.5D-03, 3.0D+03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8668 -0.418943 3 C s 86 0.382242 4 C s 213 1 -0.198348 5 C 12085 0.288126 4 C s 120090 0.266361 1 C 2360 -0.224247 7 C s 1 21 0.220640 1 C px 21905 -0.266117 5 C px 3 0 -10.538594 2 N s 0 20 0.306031 6 N sx 37ector 0 15 Occ=1.0000D961480 nter: 1.00D-02 M Cente3, -706,te4, -9.1D-04, 3.0D+03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 5.9 1 0.510078 1 C s 5.9 398 -0.198348 5 C s 837 0.508210 7 C s 6356.190231 3 C ------7--- 26122207 1.873495 3 C px 26125 -338.585936 4 C px 6.844 0.337996 3 C py 6.84855 0.247882 4 C py 9444. 0.224947 1 C px 91789 -0.155027 4 C px 38ector 0 15 Occ=1.0000D1.82905 DOL): 1.00D-02 MO3.6D-04, -7.8D-04, -4.8D-04, 3.0D Cen r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 40 -44 0.224945 1 C pz 401 9 0.158577 5 C pz 91 40 22 -0.199842 7 C pz fficient3h40 41 0.190255 9 C pz 3 76 0.231618 2 N pz 881 -0.342087 4 C pz 10 114 -0.161133 8 N pz 30 881 2E 0.302547 4 C p4 C ---- 1943 0.224945 1 C pz 19420 0.184553 5 C px 39ector 0 15 Occ=1.0000D3 99781_TOL): 1.00D-02 MO4Center= - Center= -4.8D-04, 3.0D Cen r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- ---- 14 6 0.155035 1 C pz 14704 -0.155026 5 C p C 8 97706 -0.190272 7 C pz 1 12 -1.148887 4 C pz 1 123155 -0.184445 1 C pz 123162 4.455617 5 C pz 91 9713 1 -0.190272 7 C pz 299 -02302547 4 C p4 C 78 29984 0.306042 7 C pz 49970 -0.161133 8 N px 40ector 0 15 Occ=1.0000D3 29 6 DOL): 1.00D-02 M Cente5,MO Cente4, -5.4D-05, 3.0D+07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 7D+0008 -0.635076 7 C s 7D+0087 -1.148803 9 C s 7.17607 0.266361 1 C s 7.17721 -1.150206 5 C s ----- 86 52 0.415792 3 C py 6 567 0.247882 4 C py ----- 8422333 0.337943 3 C s 78422237 0.247831 3 C ------7--- 3 8 26 0.248408 3 C px 3 8404-338.585936 4 C px 41ector 0 15 Occ=1.0000D26140009TOL): 1.00D-02 MO4C0D-05, 2.4D-04, -1.9D-04, 3.0D100, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 6114 63 0.266361 1 C s 611499 -0.198348 5 C s 611355 -0.224922 7 C s 6113509 -0.635358 9 C s 7--- 3 43974 0.214798 3 C px 3 84095-338.585936 4 C px 2.43 0.224947 1 C px 2.43801 -0.155027 4 C p C 9 6808 1.149101 7 C py 68143 0.28811 59 81.1D+01 Bf42ector 0 15 Occ=1.0000D26377258D-0): 1.00D-02 MO7Cente5,M-9Cente5,MO1.5D-03, 3.0D+03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ----------1 713 5 0.284645 1 C pz 71294 0.184553 5 C p C 91 713251 -0.190272 7 C pz fficien 71335 0.200173 5 C pz 311 1 0 78908 -0.418988 3 C pz 5 7 -0.437187 4 C pz 368 0.204318 2 N pz 8 368 -0.342087 4 C pz 10 11684 -0.302333 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 392412-10.496440 7 C px - 3923 0.288116 4 C px 12 65 0.337997 3 C px 12 69 -0.221770 6 N p6 N 8 31 0.220645 2 N py n 31 1 -0.335112 4 C py 444.86 0.220645 2 N py 444490 -0.335112 4 C py 8---- 3124. 0.496440 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D200, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 11 1 0 5.96395 0.337998 3 C pz 5 5.963541 -0.437187 4 C pz 1 2.4397 0.155035 1 C pz 2.43943 0.184553 5 C p C 91 2.440 1.199842 7 C pz fficient2.44 26485D+37 4 C pz 16416 -1.204318 2 N pz 8 64167 0.3834 7 6 N pz 10 1 -42 0.328333 8 N pz 30 -4 0.302233 8 N px 45ector 0 15 Occ=1.0000D+00184 DOL): 1.00D-02 MO1Center= -2.3D-04, -9.1D-04, 3.0D1Cen r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 2639659 0.247882 3 C py 4.392886 0.247882 4 C py -ficient2.54031 0.585705 3 C px 2.54201 -0.221770 6 N p6 N ----- 39774 0.247843 1 C s 39850 -0.382242 4 C s O1.64. 0.335045 2 N py n4 07980 0.154912 6 N py 9 268 5 .199841 7 C py 826177 -0.28811 59 81.1D+01 Bf46ector 0 15 Occ=1.0000D8.0526 E=-7): 1.00D-02 M 2Center= -3Cente4, -9.1D-04, 3.0D200, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 2.79691 0.154927 1 C px -2.79953 4.455617 4 C p C 9 -2.27412 -0.199845 2 N py 2 2.22.16 0.328775 2 N p4 C 75 2.22.20 -10.542922 7 C s 2.22.2 8328775 2 N p4 C 27119 -0.198502 8 N py 7 2.22.58 -0.356115 10 N s les = -1Ce58081 -0.190270 7 C px 85628 -0.288117 5 C p1D+01 Bf47ector 0 15 Occ=1.0000D8.32 DOL): 1.00D-02 MO3.0D-05, 87.3D-04, -9.1D-04, 3.0D800, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- ---- 401 1 0.224945 1 C pz 40149 0.158577 5 C pz 7--- 401 7 .199842 7 C pz 40 46 -1.148887 4 C pz 5---- 32303 -0.171575 1 C pz 11 1 0 39978 0.585707 4 C pz 88 50 0.382288 3 C pz 8 88 52 0.247887 4 C pz 225 -0.223221 1 C pz 225 0.158577 5 C p1D+01 Bf48ector 0 15 Occ=1.0000D8.579508D-0): 1.00D-02 M-2.3D-04, -1.3D-04, -9.1D-04, 3.0D200, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 45 7 0.247843 1 C pz 9--- 32 45 0.241426 4 C s -15.49156 0.155061 1 C s -15.48901 -1.150206 5 C s -15.45824 -0.635076 7 C s -15.4634 -0.288147 7 C s 1 6D+0082 0.155037 1 C px 6D+0241 -0.335116 4 C px 5. 1093 0.248402 3 C py 5. 14873492 3 C p1D+01 Bf49ector 0 15 Occ=1.0000D9.409598D-0): 1.00D-02 MO1.1D-03, -1.6D-04, -9.1D-04, 3.0D100, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 1 8 0.154921 1 C pz 1 21 -0.266117 5 C pz 91 93439 1.149102 7 C pz fficient3h93451 -0.334987 4 C pz 16 0s 8 2 N pz 108 5 3.542947 6 N pz 10 108 8328733 8 N pz 30 08 15 -0.231433 8 N p8 N 11 1 0 56 0 .224945 1 C pz 56 8 0.184553 5 C p1D+01 Bf50ector 0 15 Occ=1.0000D 71596E=-5.081807D-01 M Center= -3.7nte4, -9.1D-04, 3.0D200, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 0 44.5747 -0.198458 1 C s -44.58399 -1.150206 5 C s 44. 5 29 -0.973221 7 C s -44.43 1 -0.224215 9 C s -ficien2 233 7 -0.585705 3 C px 2 120093 0.248481 4 C p 2.79046 0.284647 1 C px 2.7924 -0.455617 4 C p C 9 2.51623 .199841 7 C py 2.51468 -0.334982 3 C p1D+01 Bf51ector 0 15 Occ=1.0000D1.668 3E=-7.218283D-01 M Center= -8.0D-04, -9.1D-04, 3.0D200, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 34 1586 0.337996 3 C py 34 15860 -0.382276 4 C py -28D+00294 0.224961 1 C s 28D+3265 -0.198348 5 C s 28D+9646 -1.973221 7 C s -28D+957 6356.190231 3 C ------6 -2 114002 0.382231 3 C s 11 1 02 10592 0.247815 9 C s -ficie-19.598 0.585705 3 C px -19.6 7 0.585936 4 C p1D+01 Bf52ector 0 15 Occ=1.0000D 35575E=-5.087500D-01 MO Center= Cente3, -9.1D-04, 3.0D102, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 9.67243 -0.585743 1 C s 9.670 0.241426 4 C s 3.76890 0.284669 7 C s 3.-534 0.224247 7 C s 3.-330 -0.198348 5 C 715081 -0.288147 7 C s 1 1.642 -0.224947 1 C px 2.02985 -0.155027 4 C p C 9 1.49790 -0.635001 7 C py 1.49348 26485D+32 3 C p1D+01 Bf5Vector 0 15 Occ=1.0000- 37924E= 5.031128D-01 MO Cente3, - Center= 5.4D-05, 3.0D+07, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- D+003 1.149148 5 C 71140 -0.148803 9 C s 7.424 9 -0.974646 1 C s 7.444000 -0.335115 10 N s les = 5.33499 -0.190270 7 C px 5.333 1 -0.288117 5 C px 2.445808 -0.224947 1 C px 2.4 1.155027 4 C p C 2.419516 0.220645 2 N py n4 41838 -0.155022 3 C p1D+01 Bf54ector 0 15 Occ=1.0000 39924E=-7.218283D-01 M 1.enter= -1.6D-04, -9.1D-04, 3.0D100, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 0 O Ce76 .974646 1 C s Ce798 -0.636393 5 C s Ce125 -0.635076 7 C s Ce09444 0.487488 9 C s 3123 46 -0.585743 1 C s O Ce490 -0.437145 4 C s 3 3.6 8 0.585702 3 C py 3.6 0.382276 4 C py 9 -2.0348 -0.288101 7 C py -2.033836356.190252 3 C p1D+01 Bf55ector 0 15 Occ=1.0000D1.42449E=-9.223269D-01 MO2.enter= -1.6,te4, -9.1D-04, 3.0D100, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 2.25384 0.155035 1 C pz 2. 5 28 0.211207 5 C pz 91 2 44616 -0.635002 7 C pz fficient2.44620 0.288117 4 C pz 512 2 8 2 N pz 8 51244 0.306042 7 C pz 10 62 8 8328733 8 N pz 30 62 5 0.161116 10 N p1D+01 Bf56ector 0 15 Occ=1.0000D1.49143E=-5.239620D-01 MO2Center= -2.enter= -8.3D-05, 3.0D+03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ----------3es = 5.14479 0.382288 3 C pz 5---- 5.14485 -0.171575 1 C pz 1 1.492 .154921 1 C pz 1.4984 0.211207 5 C pz 91 1.49984 -0.635002 7 C pz fficient1.49904 0.288117 4 C pz 101387s 8 2 N pz 141404 3.542947 6 N pz 10 14151 0.356533 8 N pz 30 414 0.161116 10 N p1D+01 Bf57ector 0 15 Occ=1.0000D1.e0691E= 5.031128D-01 M-8.0D-05, 4.2D-04, -9.1D-04, 3.0D80en r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ----------3es = 4. 5660 1.241547 3 C pz 5 C4577 1.872875 1 C pz 1 1.10 94 0.155035 1 C pz 0D+0057 0.154917 5 C pz 91 10637 -0.160322 7 C pz fficient1.+0063 0.190255 9 C pz 57 30 1.241547 3 C pz 57 35 1.872875 1 C pz 3 19097 -0.418988 3 C pz 19098 -0.437187 4 C p1D+01 Bf58ector 0 15 Occ=1.0000D1.73143E=-7.078716D-01 MO3Cente3, -2Center= 5.4D-05, 3.0D200, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------- 9 196771 0.288117 5 C les = -9 51 21 0.496440 7 C s 80e0499 -1.150202 3 C py 8.8589 -0.198476 4 C py -3 99890 05288117 5 C 5.49147 0.284647 1 C py -ficient3D+007 -0.228428 3 C px 2.76815 -0.248481 4 C p 5 2. 15 4 0.382245 2 N py 2 1. 7 0.204312 3 C p1D+01 Bf59ector 0 15 Occ=1.0000D1.73926E=-5.874882D-01 MO3Center= 1.4nter= 5.4D-05, 3.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- -351189 0.585702 3 C py -3511189 -338.585932 4 C py 8 -34.804 -0.635076 7 C s 34.78 21 -0.148803 9 C s 34.51 5 0.224958 1 C s -34.5024 0.154988 9 C s 25 10 53 1.873443 1 C s -25 15928 0.247831 3 C ------7--- 2 10 3 0.214798 3 C px 2 107131 -0.221770 6 N p1D+01 Bf60ector 0 15 Occ=1.0000D 8 21 E=-9.223269D-01 MO4Cente4, 4.2D-03, -1.5D-03, 3.0D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 0 47.3 0.266361 1 C s -47.3446 -0.266182 5 C s 47.26886 -0.635076 7 C s -47.24669 -0.198531 3 C ------7--- 2 1050 -0.214798 3 C px 2 104498 0.382246 4 C px 11.e4041 0.248402 3 C py 11.e409 0.247882 4 C py 11.23480 0.284647 1 C px 4957 -0.190150 6 N p1D+01 Bf61ector 0 15 Occ=1.0000D1.97680E=-7.078716D-01 MO2.3D-04, -600,te4, -9.1D-04, 3.0D100, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- 7--- 5.92322 0.337997 3 C px 5.9473 1.872871 4 C p 5 -7.95192 0.382245 2 N py 3.42438 -0.418982 4 C py -2.67601 0.200175 2 N py 9 68 -0.160325 7 C s 2.54052 -0.974646 1 C s 1.48 -0.266182 5 C s 1.4859 6356.190231 3 C D1.406294 0.224247 7 C s1D+01 Bf62ector 0 15 Occ=1.0000D2. 9 61=-9.223269D-01 MO4C6D-04, -5.3D-04, -9.1D-04, 3.0D1C0, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ ---------- ---- 37. 1073 0.248443 1 C pz 9--- 37. 0385 0.382242 4 C s -19 35241 0.266361 1 C s -19 3525 -0.198348 5 C s -19 313 0.635076 7 C s -19 31346 -0.198531 3 C ------ 10 19968 -0.418982 4 C -10 109097 0.247882 4 C py -ficient.0000D1.82905 DOL): 1.0082 4 C py -ficient.0000D1.8294 Coefficient Atom+Functio ----- ------------ -- 9 3 3 , -090231 3 C ------6 -6oefFunction 5 0.382288 3 C pz 8 ------- 0.D+0 ----- ------------ --------- on 969 ----- ------------ ------------6180085 ----- ------------ ----------6180249 ----- ------------ -----7----- on40118-2.27412 -0.171575 1 C pz 1 7885 2.4397 0.155035 1 C pz 5.9 21 -0.266117 5 C pz 9179 29984 -0.635002 7 C pz ff+00 47.49904 0.288117 4 C pz 6 2.445808 -0.22499 693 C py 11.e409 0.2 7882 4 47882 --7--- 2 10 3 0.288101 7 C py -2.033836356.190252 3 C p1D+01 Bf55ector 0 15 Occ=1.0000D1.42449E=-9.223269D-01 MO2.enter= -1.6,te4, -9.1D-04, 3.0D10-------- 2 11Bfn. Coefficient Atom+Functi2 86 Bfn. ---------- ---------- 030 Bfn. Coefficient Atom+Funct- 2 Bfn. Coefficient Atom+Fun- 2 --- ------------ ------------ -- 48 0.192647 ---- s 6337 5 0.190165 1 C 8 633ent1.9 21 -0.266117 5 C pz 6 2.440 1.199842 7 C pz 6 79247.49904 0.288117 4 C pz 63 3.6 8 0.5857 654C s 1.48 -0.26 s N py 101 -0.248402 3 C py 5. 14873492 3 C p1D+01 Bf49ector 0 15 Occ=1.0000D9.409598D-0): 1.00D-02 MO1.1D-03, -1.6D-04, -9.1D-04, 3.0D10--------8 075 Bfn. Coefficient Atom+Funct-8 1-19 3525 -0.198348 5 C s 4-- 7 10 -0.217334 1 C s 4--7 .3446 -0.266182 5 C6 s 4-57090 Bfn. Coefficient Ato s on 522 Bfn. Coefficient Atom+Fun72871707 ----- - 0.382245 2 N py 02547066 Bfn. Coefficient Atom+Functi+001 ----- ------------ ------------ti+0 0385 0.382242 4 C pz 6 512 2 5 C s 1.48 -0.2-7831 3 C pz 10 11684 2905 DOL): 1.0082 4 C py -ficient.0000D1.8294 Coefficient Atom+Functio ----- ------------ -- 9 3 3 , -090231 3 C ------6 -6oefFunction 5 ------5 - 15241 0.266361 1 C s 5 3 .24669 -0.198531 3 C, r^2= --- Bfn. Coefficient Atom+Functition826 Bfn. Coefficient Atom+Futiti 9 30 -0.298987 3 C py iti 8324 0385 0.382242 , r^2= 4--2 Bfn. Coefficient Ato s 76301 Bfn. Coefficient A--------9-- 07 10 -0.217334 1 C s -9-- 32 Bfn. -0.198531 3 C ----- 101387s 5926 s 1.48 -0.269 py pz --7--- 2 10 3 0.288101 7 C py -2.033836356.190252 3 C p1D+01 Bf55ector 0 15 Occ=1.0000D1.42449E=-9.223269D-01 MO2.enter= -1.6,te4, -9.1D-04, 3.0D103, r^2= 1.6--- ----- ------------ -------------- 8 ----- ------------ ----------3e6 ----- ------------ ------------3e6 9ent2.58 0.192647 ---- s 48 40 -44 0.224945 1 C pz 483 5.1 21 -0.266117 5 C pz 4833 2.49984 -0.635002 7 C pz 48479 ----- ------------ --C pz 25168 8125 8 2 N pz 25177 1.4984 0.211207 3 C ----- 57 30 1.24152.6177 N pz 84 8 0.3C px 3 C 8y 8---- 3124. 0.496440 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D20tom+Fun15f+00 2 30 -0.298987 3 C py 97955337. 0385 0.382242 4 C, r^2=1 55351189 0.585702 3 C py 1 22 Bfn. 0.241426 4 C s C 87264 3.76890 0.284669 7 C s 87 -15.48901 -1.150206 5 px 6.1417 4 -0.198348 5 C 6.148om+Fun490 -0.437145 71450, r^2= 47 45 O Ce76 -0.217334 1 C s 4-37cien Bfn. -0.198531 3 C ------ficient3D+007 -0.22842.64366N py 42 10 -10.542965 9 C ------7--- 2 10 3 0.496440 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D20 , r^2=49--0 Bfn. Coefficient Ato s 49--0 9 04743 .199879nt Atom+Fun2 76 1 0 1189 0.585702 3 C py 2 757 2 Bfn. Coefficient Atom+Fut2 735 9 1586 0.337996 3 C py 7-- 732 45 0.241426 4 C s 8 7-57-15.49156 0.155061 1 C s 8 73499 Bfn. 0.224247 7 C s 8.5 3 ----- ------------ --- 8n 3490 -0.437145 4 C s 7 25 10 53 1.8734 py 42 10 -10.542942 1 C pz 3 19097 0.288101 7 C py -2.033836356.190252 3 C p1D+01 Bf55ector 0 15 Occ=1.0000D1.42449E=-9.223269D-01 MO2.enter= -1.6,te4, -9.1D-04, 3.0D10en r^2= ti 3372 11Bfn. Coefficient Atom+Functiti 2 ----- ------------ --------- --- 6 32303 -0.171575 1 C m+Funct-15 84 12 69 ---------- ----------15 --- ------------ ------------15 46 83 3 0.302547 4 C pz 0. 5 0.190165 1 C 8 80000 21 -0.266117 5 C pz 799 5 40 22 -0.199842 7 C pz 802015 ----- ------------ 4 C s 7 11.e4041 0.24842 7358 N pz 84 8 0.302875 1 N py 110 -0.223221 1 C pz 225 0.158577 5 C p1D+01 Bf48ector 0 15 Occ=1.0000D8.579508D-0): 1.00D-02 M-2.3D-04, -1.3D-04, -9.1D-04, 3.0D200om+Fut23 8 10 0.266361 1 C s 23 Ce09444 0.487488 9 C, r^2=2 p3024 ----- - 0.382245 2 N py -2 p6399 Bfn. Coefficient Atom+Fut22 89 --- - -0.298987 3 C py 2 p8 0385 0.382242 , r^2=1 8617934.804 -0.635076 7 C s 1 80 46 04743 .199879nt A0, r^2=13 1906 10 -0.217334 1 C s 13 18 6Bfn. -0.198531 3 C ----7 2.54052 -0.974646+0014C py 7053 4.4556py -3 p8 N 11 1 0 56 0 .585705 3 C px -19.6 7 0.585936 4 C p1D+01 Bf52ector 0 15 Occ=1.0000D 35575E=-5.087500D-01 MO Center= Cente3, -9.1D-04, 3.0D102, r^2= 7.575 15241 Coefficient Atom+Functi7 113 3.-97 0.508210 3 C Functi6e6 ----- -- 0.284669 7 C s 66981 Bfn. Coefficient Atom+Fun 15 6113 46 -0.585743 1 C s 15 72 120093 0.248481 0D102n r^2= 1.42 1Bfn. Coefficient Atom+Function 9en 8.8589 Coefficient At, r^2= 1.7441 993 1.149148 5 C - D+01 Bfn. Coefficie 3 C ----7- 10 19968 -0.418982923372 s 1.48 -0.269 61 10 N6042 110 -005 DOL): 1.0082 4 C py -ficient.0000D1.8294 Coefficient Atom+Functio ----- ------------ -- 9 3 3 , -090231 3 C ------6 -6oefFunction 5 s 67.85 6114 63 Coefficient Ato s 67.789 2 4.392886 0.247882 4 Com+Fun3ti+03 ----- ------------ ----------n3ti+0499 30 -0.298987- ---2----n3ti56967 Bfn. Coefficie 5 C 4----n3ti4279337. 0385 0.382242 4 Cs 655 ----- -- 0.284669 7 C s 15 Bfn. Coefficient Atom+Fu 4 4 8.8589 CoefficieeeeeeeeC s 2 Bfn. Coefficie 3 C ----7 2.445808 -0.22499 9315 N pz 8 51244 0.347815 9 C py 9 268 5 2905 DOL): 1.0082 4 C py -ficient.0000D1.8294 Coefficient Atom+Functio ----- ------------ -- 9 3 3 , -090231 3 C ------6 -6oefFunction 5 C, r^2=59ion -7.95192 0.382245 2 N py -5--- 90 3.42438 -0.418982 40tom+Fun5--0 89 ----- ------------ -----------59io49532 120093 .199879nt A0, r^2=30-3763-34.804 Coefficient Atom+Funct3--- 943 Bfn. -0.198531 eeeeC s 7.46002 Ce125 -0.635076 7 C s 7.4224 Bfn. Coefficient A9, r^2=1 219337. 33 7 -0.585705 3 C px 5547005 3490 -0.437145 4 C s 73 3.6 8 0.5857 969 2N pz 8 51244 0.3060pz 3 ------7--- 2 10 3 0.496440 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D20 , r^2= 243 28D+9646 Coefficient Atom+Functi 9 --Bfn. Coefficient Atom+Fun31.088 ---- - 0.382245 2 N py 31.05866 Bfn. Coefficient Atom+Fun31.02200 --- ------------ -----------31.058 0 20995 -0.382276 4 C py 2873 28D+9646 0.224961 1 C s 287998-44.58399 -0.198348 5 C s 20 1118 10 -0.217334 1 C s 20 111047.3446 -0.266182 4 C s 7 512 2 42 958N pz 30 08 15 -0.236087 4 C py 9 268 5 .496440 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D203, r^2= 4 --- ------------ ------------6133584 Bfn. Coefficient Atom+Func6134461 --- ------------ -----7----- on3450 47.38 0.192647 ---- s 3 34 15 0.190165 1 C 8 4 5.9 21 -0.266117 5 C pz 993 2.440 1.199842 7 C pz 98 7 -0.437187 pz 2516 2.25384 0.155035 1 C 4 pz 25176t1.9 21 -0.266117 4 C s 7 101387s 0.231N pz 30 08 15 -0.23 s N1 py 9444. .496440 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D203+Funct36 96400 Bfn. 0.585702 3 C py 6 9. 15.48901 Coefficient Atom+Fun36 9 3 ----- ----------- 7 C -------3 8982 5.963541 .199879nt A0, r^2=16086 10 -0.217334 1 C s 1608633 5.9 398 -0.198348 5 C -----0 01 3--- -- 0.284669 7 C s 08 20 3.-534 0.224247 7 2n r^2= 9 3 Ce125 -0.635076 7 C s 9 4on --Bfn. Coefficien 4 C s 7 57 30 1.2415 p7 N pz 8 51244 0.342882 --7---5z 10 62 8 .223221 1 C pz 225 0.158577 5 C p1D+01 Bf48ector 0 15 Occ=1.0000D8.579508D-0): 1.00D-02 M-2.3D-04, -1.3D-04, -9.1D-04, 3.0D200px tion 28D+00294 0.224961 1 C s tio522-44.58399 -0.198348 5 --------08 5= 5.3--- ------------ ----tom+Func08 221 Bfn. Coefficie- ---2----n 08 47 Bfn. Coefficie 5 C 4----n 08 4507 3490 0.382242 4 C s 943 029 28D+9646 Coefficient Atom+Funct 7.116 Bfn. Coefficient Bf51ect 2.5z .1cient Atom+Functio -----7ct 2.5z 4 71316 0.328775 2 C s 7 cient3D+007 -0.22842.6 269px 2.02985 -0.155027 --7---31 3 62 8 .228101 7 C py -2.033836356.190252 3 C p1D+01 Bf55ector 0 15 Occ=1.0000D1.42449E=-9.223269D-01 MO2.enter= -1.6,te4, -9.1D-04, 3.0D10en r^2= 1.1D+750 --Bfn. Coefficient Atom+Function 7 542438 -0.418982 40tom+Fun5--1D+ 4 --- - -0.298987 3 C py 2 26 815860 -0.382276 4 C --------4. ----- ----.190270 7 C px 89 Bfn. Coefficient Bf51ect 215 8 1cient Atom+Functio -----7ct 2.5z8933322.16 0.328775 2 N s 5z8 3 8125 efficient Atom+F7nct-15 8 N 71335 0.328775 2 C s 7 8 25 10 53 1.8734 69 N 1.48 -0.266182 -ficie8 9444. .635001 7 C py 1.49348 26485D+32 3 C p1D+01 Bf5Vector 0 15 Occ=1.0000- 37924E= 5.031128D-01 MO Cente3, - Center= 5.4D-05, 3.0D+07, r^2= 1.1D+72 Bfn. Coefficient Atom+Functio.1D+7 e09444 0.487488 9 C, r^2=2 3253 Bfn ------------ --------------- 3 2. Bfn. Coefficient Atom+Fun31.- 84430 -0.298987 3 C py 9- 4594---- ------------ ------y 7-7.914 63 Coefficient Ato s 67.2 Bfn. Coefficient Atoms 20 110.911 Bfn. Coe217334 1 C s 20 11 186Bfn. -0.198531 3 C ----7 8 11.e4041 0.24842 727938D+px 2.76815 -0.248485 9 C py 9 268 5 2905 5001 7 C py 1.49348 26485D+32 3 C p1D+01 Bf5Vector 0 15 Occ=1.0000- 37924E= 5.031128D-01 MO Cente3, - Center= 5.4D-05, 3.0D+07, r---- 0 3 10 -0.217334 1 C s 16- 3 88----- -----266182 5 C s 1 0 639659 0.266361 1 C s 99 5 C-Bfn. Coefficient Atom+ 8 7-50 ----- ----.155061 1 C s 8 7340 06444000 -0.335115 10 N s 8.5 478 1189 0.585702 3 C py 2 .5 4594 Bfn. Coefficient Atom+Functi 0784 48 ------------ ------------ti+8 6120093 .199879nt C ----7 8 2.54052 -0.974646+3.6306 -10 109097 0.2478py 225 -0.223221 1 C pz 225 0.158577 5 C p1D+01 Bf48ector 0 15 Occ=1.0000D8.579508D-0): 1.00D-02 M-2.3D-04, -1.3D-04, -9.1D-04, 3.0D200, 8 1 8 864 ----- ----.149148 5 C - 8 8580D+005 -0.148803 9 C s2 - 8 2 15----- ----.190270 7 C px -8 2 60.54201 -0.221770 6 N s 4-- 91857 Bfn. Coe217334 1 C s 20182 91 Bfn. Coefficient Atoms C 84 961---- -- 0.284669 7 C s - 731N6 Bfn. Coefficient Atom 4z 48715 0.190270 7 C px7^2= 47 405678401 9 0.fficien 4 C s 7 8 10 19968 -0.41898293.97 89py 42 10 -10.542942 8 N1 py 9444. .382245 2 N py 2 1. 7 0.204312 3 C p1D+01 Bf59ector 0 15 Occ=1.0000D1.73926E=-5.874882D-01 MO3Center= 1.4nter= 5.4D-05, 3.0D+00, -------- 94 Bfn5 efficient Atom+F7nct-15 36 82360 -0.224247 7 Bf51ect 215 362 ent Atom+Functio -----7ct 215 36 ----16 0.328775 2 N s 873 Bfn -0.198348 5 C 87177715081 -0.288147 747 48 57 ---- - 0.382245 2 N py58 48 57 3 Bfn. Coefficient Atom+4 47.3----- ------------ --------0 47779963541 .199879nt C s 7 8 2.445808 -0.22499 94. 15-4y 42 10 -10.542946 8---- 7C 9 6808 1.402333 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, -0 9 3659 3525 - 0.382245 2 N pys 90 77. 107 ------------ ----Funct 7.1 90 55 Bfn. -0.190270 7 C px 2ct 7.1 90688-----. Coefficient Atom+Functio 90394.3928 ------------ ------------ti+ 9034 14 ------------ ---------- 0 72729 Bfn. Coefficient Ato s 49- 711N6e09444 0.199879nt A0, r^2=160 5.40426313 0.635076 7 C s 451e68589 -0.198476 4 C s 7 8 3.6 8 0.5857 9 73085 -10 109097 0.2478p2 6 N p7 10 11684 290690270 7 C px 85628 -0.288117 5 C p1D+01 Bf47ector 0 15 Occ=1.0000D8.32 DOL): 1.00D-02 MO3.0D-05, 87.3D-04, -9.1D-04, 3.0D800, r^2=2 p0z89353---- - 0.382245 2 N py 31- 8 15. Bfn. 0.241426 4 C +Fun31.- 89 ----- ------------ -------------- 8 9 ---- ------------ ---------- 2 17 ----- -0.217334 1 C s 1608 1 014 401 1 0.224247 7 2n r^2= 9 D+0166.45824 -0.635076 7 C s D+017 038 6356.190231 3 C ------7-40295231355 -0.224922 7 C s 4029 5 fn. Coefficient -10 1099999999DFT Final Beta Molecular Orbital Analysis -10 1099999999-----------------------------------------4 C s 7 1 25 1 8 0.5857 p C 3 --245 2 28 0.247831 3 3 ------72 11684 2901 70 7 C px 85628 -0.288117 5 C p1D+01 Bf47ector 0 15 Occ=1.0000D8.32 DOL): 1.00D-02 MO3.0D-05, 87.3D-04, -9.1D-04, 3.0D800, 5 0.49 Bfn. Coefficie 5 C 455 0.49 -- - 0.382245 800, 79 0.49 1 1586 0.337996 3 C py0z 5----487 401 ------------ ---------- 0 75 Bfn. Coefficient Atom+Function cient19 Bfn. Coefficient Atom+Functio 1 04911586 0.337996 3 C p s 8.5 1 0321---- -- 0efficie- ---2----n 0io 1 04 Bfn3 -0.585743 1 C s 1 019----- ------------ - C s 7 11 25 1 8 0.5857 p Cy0z993 70 7 10 -10.542942 8 N1 p8 N 11 1 0 56 0 .590231 7 C px 85628 -0.288117 5 C p1D+01 Bf47ector 0 15 Occ=1.0000D8.32 DOL): 1.00D-02 MO3.0D-05, 87.3D-04, -9.1D-04, 3.0D800, 3 870 47Bfn. Coefficient Atom+Function 8728 Bfn. Co.382242 4 C, r^2=1 - 746495192 0.382245 2 N py 7 -- Bfn. Coefficient Atom+Functi 732 --- ------------ -----------31i 73 ----- 0.241426 4 C s 8 7 Bfn -0.224922 7 C s 50 Bfn3 -0.224247 7 C s 8.5 851ect -0.198348 5 C 85 Bfn. Coefficien 4 C s 7 12 25 1 8 0.5857 p C 9 86 70 7 10 -10.542942 --7---32 10 11684 290698231 7 C px 85628 -0.288117 5 C p1D+01 Bf47ector 0 15 Occ=1.0000D8.32 DOL): 1.00D-02 MO3.0D-05, 87.3D-04, -9.1D-04, 3.0D800, 1nction ci3423 Bfn5 efficient Atom+F7 8 7 4207nct- -0.224247 7 Bf 97 8 7 431729984 -0tom+Functio ----- 429 22.16 0.328775 2 N 3Functi 30425e125 -0.635076 7 C s 9 30419 Bfn. Co.487488 9 C, r^2=2 36 Bfn. 0.585702 3 C py 6 108 5 3efficient Atom+Functio 1 61586 0.337996 3 C py 3620995 -0.382276 4 C s 7 13 25 1 8 0.5857 p C 89384 70 7 10 -10.5429 y -3 p2 --7---5z 11684 2907 1168 7 C px 85628 -0.288117 5 C p1D+01 Bf47ector 0 15 Occ=1.0000D8.32 DOL): 1.00D-02 MO3.0D-05, 87.3D-04, -9.1D-04, 3.0D800, 1 fficient07---- - 0.382245 2 N py 31.-cient2 Bfn. 0.241426 4 C +Functi -821 --- ------------ -----------31i 47.363490 0.382242 4 C 1nction ci35686 8125 efficient Atom+F7 9 3 6119 21 -0.224247 7 Bf 97 8 ci3565pz 4 -0tom+Functio ----- 3 611nct16 0.328775 2 N 3 11 1 484015241 Coefficient Atom+Functi7 1 1 48488589 -0.198476 4 C s 7 14 25 1 8 0.5857 p C 86804 70 7 10 -10.5429-3 4 C px 7--7---5z 11684 2907 2333 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, -nction ci383 ----5 efficient Atom+F7 9 ci38349401 9 0.224247 7 Bf 97 8 7 -79953 4.455617 o ----- 31 0ct16 0.328775 2 N 11 1 0061189 0efficient Atom+Fu9 0046 Bfn. 0.224247 7 C 8---- 9 4. t -0.198348 5 C z 2516001.49983 0.248481 0D102n r 194 Ce490 ------------ -------------- 9465 Bfn. Coefficient C s 7 15 25 1 8 0.5857 p C 257 70 7 10 -10.5429 5 10 y 8---- 3124. 0.3 2333 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, 3 2 7 Bfn. Coefficient Atom+Function 4204743 .199879nt Atom+Fun2 1 36 ----- - 0.382245 2 N py -2 1 363 Bfn. Coefficient Atom+Functio 35 ----- ------------ -----------31i 35353490 0.382242 4 C 3 -2 1 4ien 7Bfn. Coefficient Atom+Fu5 -2 1 4ienCe798 -0.636393 5 C s 8 7 28 Bfn -0.224922 7 C s 28 32308 0.382246 4 C px 16 25 1 8 0.5857 p91 032 s -25 15928 0.247835----7N p6 5 C s 2.51623 .199841 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, 3z 2513844.5839. Coefficient Atom+Fu5 -2 1 38444392886 0.247882 4 Com3Functio 1 01799635 -0.635076 7 C s 9 017----- -----487488 9 C, r^2=2 16491189 0.585702 3 C py 1 1 5051189 -338.585932 4 C +Functio 1 61 --- ------------ -----------31i 161583490 0.382242 4 C 1585----- -- 0.284669 7 C s 55 1585- Bfn3 -0.224247 7 C px 17 25 1 8 0.5857 p7.95366 -10 109097 0.247888 10 y 11.23480 0.2.4841 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, -0 14994189 0.585702 3 C py 2 .5 1 ----. Coefficient Atom+Functi 14913 Bfn -0-------- -----------31i 148 15490 0.382242 4 C 3 11 1585-0e76 -0.217334 1 C s 4-3 15859D+957 6356.190231 3 C 3Functi 33 Bfn. Coefficient Atom+Function 33844392886 0.190231 3 C ------7- 464050 -0.214798 3 C px - 4712 69 ---224247 7 C px 18 25 1 8 0.5857 p7.2 .2py 42 10 -10.54294-----7N p8 10 62 8 .2 1168 7 C px 85628 -0.288117 5 C p1D+01 Bf47ector 0 15 Occ=1.0000D8.32 DOL): 1.00D-02 MO3.0D-05, 87.3D-04, -9.1D-04, 3.0D800, ----- 0 89 Bfn. Coefficient Ato s 0 87. 10786 0.247882 4 Com3 8.5 98 10 -0.fficient Atom+F4 - 98 038 6356.190231 3 C - 8.5 175. Bfn. 0.585702 3 C py 6 174548901 Coefficient Atom+Fun36 16-0e76 ------------ -----------31i 164.5024 0.382242 4 C 2 0 17 710 -0.217334 1 C s 4 1 1 7 7 Bfn. Coefficient C s 7 19 25 1 8 0.5857 p7.07-en z 141404 3.542947 6 N1 py 9 11.23480 0.2.0270 7 C px 85628 -0.288117 5 C p1D+01 Bf47ector 0 15 Occ=1.0000D8.32 DOL): 1.00D-02 MO3.0D-05, 87.3D-04, -9.1D-04, 3.0D800, 29 0840e0499 -1.150202 3 C py4z 2516 463446 -0.266182 482 2490189 0.585702 3 C py58 249548901 Coefficient Atom+ 1 04241586 0.337996 3 C py 0 1 042----- ------------ ----- 16868 --- -----284669 7 C s 55 o 1 -en444000 -0.335115 10 N 8 1 1 03 30 -0.198348 5 C 08 95490 0efficien 4 C s 7 2 25 1 8 0.5857 p5.8748 px 2.76815 -0.248482 4 6 py 9 --- 3124. 0.3 0270 7 C px 85628 -0.288117 5 C p1D+01 Bf47ector 0 15 Occ=1.0000D8.32 DOL): 1.00D-02 MO3.0D-05, 87.3D-04, -9.1D-04, 3.0D800, 3-----7- 4 2 499 -1.160322 7 C pz ffici 4 2 +0057 0.154917 5 C p5 11N6 7 499 -1.160322 7 C pz 8 11N6 7 497 0.154917 5 C 5 1549----- ------------ -------57 1549n444000 -0.154917 5 C 83 1549----- ------------ -------09 1549-48 0.192647 --- C s 7 21 25 1 8 0.5857 p5.2396 pz 8 51244 0.3060p3 8 5 p C6 9 --- 3124. 0.685705 7 C px 85628 -0.288117 5 C p1D+01 Bf47ector 0 15 Occ=1.0000D8.32 DOL): 1.00D-02 MO3.0D-05, 87.3D-04, -9.1D-04, 3.0D800, 5 19016---- ------------ -------57 8 7 1901104498 0.154917 5 C 83 7 1902713 46 -0.------- -------09 190254577 1.872875 1 C 18 10349147 0.155035 1 C 4 p0 1 10 Bfn1 -0.266117 5 C 9---- C-Bfn 1.199842 7 C pzpz 251 144620 0.288117 417 9 1550. Bfn. 0 8 2 N pz - 15502-534 0.192647 --- C s 7 22 25 1 8 0.5857 p5.12868py 7053 4.4556p8 N 11 1 2 --7---5z 11684 290382245 2 N py 2 1. 7 0.204312 3 C p1D+01 Bf59ector 0 15 Occ=1.0000D1.73926E=-5.874882D-01 MO3Center= 1.4nter= 5.4D-05, 3.0D+00, -nction ci3029 --5 efficient Atom+F7 9 ci30179401 9 0.224247 7 Bf 97 8 ci30 17 ent Atom+Functio -----3 8 ci30 5 0ct16 0.328775 2 N ------ 9841189 0.585702 3 C py58----- 98 71301 Coefficient Atom+ 1 --9---- ------------ ------ 95 o 19 -40 22 -0.fficient Bf5 0 1 -54---- ------------ o ----- 9 ci --0 7 -0.fficien 4 C s 7 23 25 1 8 0.5857 p5.087 pz 8 51244 0.347815 9 C py 110 -0.223221 1 C pz 225 0.158577 5 C p1D+01 Bf48ector 0 15 Occ=1.0000D8.579508D-0): 1.00D-02 M-2.3D-04, -1.3D-04, -9.1D-04, 3.0D200px97 8 7 29 -79953 4.455617 o ----- icien90154916 0.328775 2 N -nction ci32535----5 efficient Atom+F7 9 7 25699 21 -0.328775 2 N ------- 20384 Bfn5 .214798 3 C px Fun36 04039 21 -0.224247 7 C s5 1970154922 -0.fficient o ----- 9 ci -e8 7 -0.fficien 4 Bf51ect 21ci 3 48 nt Atom+Functio -----7ct 2.ci 32----16 0.328775 2 C s 7 24 25 1 8 0.5857 p5.08180N 1.48 -0.2661-7 6 N p4 9444. .383221 1 C pz 225 0.158577 5 C p1D+01 Bf48ector 0 15 Occ=1.0000D8.579508D-0): 1.00D-02 M-2.3D-04, -1.3D-04, -9.1D-04, 3.0D200pxr^2=2 335 - Bfn. 0.585702 3 C py 6 335n 7Bfn. 0.241426 4 C +Functi 335 51586 0.337996 3 C py 3349 0385 0.382242 , 19 306 4----5 efficient Atom+F7 9 ci306039 21 -0.224247 7 Bf 97 8 7 02354243nt Atom+Functio -----3 8 ci30 32316 0.328775 2 N - 04 Bfn5 .214798 3 C px Fun36 0424 1 -0.224247 7 C s 7 25 25 1 8 0.5857 p5826 89 -10 109097 0.247887 4 C p7.210 62 8 .223221 1 C pz 225 0.158577 5 C p1D+01 Bf48ector 0 15 Occ=1.0000D8.579508D-0): 1.00D-02 M-2.3D-04, -1.3D-04, -9.1D-04, 3.0D200px-nction ci3281.49845 efficient Atom+F7 9 ci328649 21 -0.224247 7 Bf 97 8 7 283379953 4.455617 o ----- 3283.50216 0.328775 2 N s 3169 Bfn5 efficient Atom+F75 31629 21 -0.328775 2 N 51ect 21ci 314 Bfnnt Atom+Functio -----7ct 21ci 314 0ct16 0.328775 2 N ------- 2 149147 0.214798 3 C px Fun36 117. 5 28 0.224247 7 C s 7 26 25 1 8 0.5857 p4.9776 8z 8 51244 0.347817 10 N6049 1.4859 6356.7 2333 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, 3Fun36 14799635 -0.635076 7 C s 9 1481392886 0.190231 3 C 1 897.3 ----.190270 7 C px56 1 895 Bfn. Co.190231 3 C - 8.5 1844895192 0.382245 2 N py 18451 Bfn. 0.241426 4 C +Functi 4 --- - -0.298987 3 C py 2 30 385 0.382242 , 17 8 7 1804430 0.190270 7 C px69 8 7 18054 Bfn1 -0.fficien 4 C s 7 27 25 1 8 0.5857 p4 97603z 8 51244 0.347818C 9 42 1 1.4859 6356.7 3333 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, 18 90 34907 0.155035 1 C 4 p0 1 9 0D+0051 -0.266117 5 C 9---- 19026 Bfnnt A.199842 7 C pzpz 7 190238 7 -0.154917 5 C 5 18 2 -- ------------ -------57 8 7 18 29444000 -0.154917 5 C 83 1 1586 0.------- -------09 7 18 4120093 0.288117 417 9 16131 Bfn. 0 8 2 N pz - 1613.48901 Co.192647 --- C s 7 28 25 1 8 0.5857 p4 655 pz 141404 3.5429-1 5 6 225 -0.7.4841 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, 9---31i 191254243nt A.149148 5 C 20 1 9--744620 0.fficient Atoms7 1585249147 0.284647 2 N pz 9 7 158444 fn1 -0.fficien 4ien ---31i 1 N 7133 ----.190270 7 C px56 1 5n 12 69 ---fficien 4 C s 7 29 25 1 8 0.5857 p4 443n z 141404 3.542947 8 -ficient.0000D1.82907 0270 7 C px 85628 -0.288117 5 C p1D+01 Bf47ector 0 15 Occ=1.0000D8.32 DOL): 1.00D-02 MO3.0D-05, 87.3D-04, -9.1D-04, 3.0D800, s7 181. ----5 .284647 2 N pz 9 18188401 9 0.fficien 4en 8 9 ci 85 ----- ----.149148 5 C 07 1853 0385 0.335115 10 N 85 172652--- ----.149148 5 C ------7- 1724.58395 0.335115 10 N ---31i 1704----- -- 0.190270 7 C px56 1707. 038. Co.190231 3 C - 9 ci 5607---- 0.190270 7 C px73 15 01 9 0.fficien 4 C s 7 3 25 1 8 0.5857 p4 2 Cez 8 51244 0.347815 5--7N p2 225 -0.7.4841 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, 18 9 29 907 0.155035 1 C 4 p0 9 28 1 -0.266117 5 C 9---- 9 2379953 4.199842 7 C pzpz 7 19326313 7 -0.154917 5 C 5 18928---- ------------ -------57 18927 038. Co.154917 5 C 83 7 1892 30 -0.------- -------09 7 1892520093 0.288117 417 pz 251 207---- 0.155035 1 C 4 pz 251 207 5 28 0.192647 --- C s 7 31 25 1 8 0.5857 p4 72 pz 8 51244 0.347812 -fici116 225 -0.7.9841 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, s7 20287---- 0.190270 7 C px 9 7 154 fn1 -0.fficien 4ien ---31i 181254243 ----.190270 7 C px56 1 819 313 . Co.190231 3 C 8 - 18 2998 ----.149148 5 C 07 180 20995 -0efficient Atom -----7- 1710 34907 0.190270 7 C px73 7 29981 -0.fficien 4ien 8 243 ----.190270 7 C px60 1 56 Bfn. Co.fficien 4 C s 7 32 25 1 8 0.5857 p 9 py 11.e409 0.247884 --76 py --- 3124. 0.68 1168 7 C px 85628 -0.288117 5 C p1D+01 Bf47ector 0 15 Occ=1.0000D8.32 DOL): 1.00D-02 MO3.0D-05, 87.3D-04, -9.1D-04, 3.0D800, -5 7607804 Coe160322 7 C pz 8 7606e09444 0.154917 5 C p-----7- 4 C504 Coe160322 7 C pz 4----7- 4 C504 ------------ ------8----- 897530 0.155035 1 C 4 p0 1 8975 1 -0.266117 5 C 9---- 440 1.199842 7 C pzpz 7 1897.913 7 -0.154917 5 C pz 7 1745425384 0.155035 1 C 4 pz 7 174549 21 -0.266117 4 C s 7 33 3.6 8 0.5857 633en1 pz 84 8 0.302876 6,485 9 --- 3124. 0.590231 7 C px 85628 -0.288117 5 C p1D+01 Bf47ector 0 15 Occ=1.0000D8.32 DOL): 1.00D-02 MO3.0D-05, 87.3D-04, -9.1D-04, 3.0D800, 3z 5----410 3 Bfn. Coe160322 7 C pz 8 ---410 3504 ------------ -----p-----7- 883.5839. Coe160322 7 C pz 4----7- 883.504 ------------ -----p9 3 12839. Coe160322 7 C pz5z 7 3 09104 ------------ -----pz 7 1969. 5 2 0.155035 1 C 4 pz 251 969.nct- -0.266117 5 C p0 970C-Bfn 1.199842 7 C pzp---- 9702913 7 -0.154917 5 C s 7 3 2.445808 -0.22499 82 7102pz 2 11.e409 0.247888 10 2 y 1 1.4859 6356.7 2333 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, 3Fun36 116 48 35 -0.635076 7 C s 9 84 6825e09444 0.487488 9 C, r^2=2 5 8234430 2 0.382245 2 N p------ti+0 --9-.5024 0.382242 4 C 6 343 28 Bfn. Coefficient +Fun36 D+002----- -0.298987- ---2- 49- 2 --9- Bfn. Coefficient ----- 0 6799635 -0.382242 4 C 3 11 98 15339659 0.217334 1 C s 4-3250 485 Bfn. -0.198531 3 C ----- 3 3.6 8 0.5857 82 8.6z 2 11.e409 0.2478 8 10 2 -y 1 1.4859 6356.7 4841 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, 3 352811Bfn. Co.585702 3 C py 2 .5 04634 Bfn. Coefficient 4 C +Functi5 047481586 0.337996 3 C p unction 0 98458399 -0.198348 5 --- 9 909111Bfn CoefficieeeeeeeeC sz 251 15839. Coefficient ---2- z 5----en1 5 . Coefficient - 8.5 5925430 2 0.382245 Bf5 ---31i 48 2.440 ------------ o --- 4-3 15256.8589 Coe198531 3 C ----- 3 512 2 42 6.19 28 9 C 2.76815 -0.248482 0 3 3 ------7 110 -0.22DOL): 1.0082 4 C py -ficient.0000D1.8294 Coefficient Atom+Functio ----- ------------ -- 9 3 3 , -090231 3 C ------6 -6oefFunction 5 C, 3 4 4668 Bfn. Coefficient Ato s 0 4 460. 10786 0.247882 4 Com 2 .5 219 1 Bfn. Coefficient -----31i 2085120093 .199879nt A0, - 8.5 2009 Bfn. Coefficient +Fun36 11 965.1 2 -0.298987- ---2-s 8 7 Cy06039 2 -0.214798 3 C px - Cy090542438 -0efficient Atom 3 8 7 C0 717 8125 efficient Atom+F7nct-157 C0 7-0 35 0.328775 2 C s 7 3 101387s 096 48 0 9 C 2.76815 -0.2484 1 1 N 7 -ficient.0000D1.82907 3333 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, 1^2=2 5 987-1---- - 0.382245 2 N py 31.- 9839 Bfn. Coefficient Atom+82=2 5 95831 --- ------------ -----------31ip 230---- ------------ ---------- 1 96 207 659 0.217334 1 C s 4-31 9650.9 398 -0.198348 5 C 3Fun36 Cy1499 Bfn. Coefficient Atom+Function Cy185 6Bfn. -0.190231 3 C ------7- 9218 32303 -0.214798 3 C px - 91789-534 0.224247 7 C s 7 38 101387s 0 C069054z 2 11.e409 0.247883 p7 9444. .3 33 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, 1 - 401 Bfn. 0-------- -------------- 40159 Bfn. Co.------- ----------15 401221586 0.------- -------17 8 7 401. Bfn 0.192647 ---- s 3317649845 .224945 1 C pz 4 3316.nct- -0.266117 5 C p 3314-40 22 -0.199842 7 C pz 33163013 7 -0.154917 517 nction ci32434 Bfn. 0-------- -------- 9 7 2420 Bfn. Coe154917 5 C s 7 39 10 19968 -0.41898293. 97810z 2 11.e409 0.2478 4 10 -7 10 N60 9444. .3 33 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, nction ci34 6 Bfn. 0 8 2 N pz ci34704-534 0.192647 ---7 --87 8 7 470 0.------- -------1 34-415490 0-------- --------- -- ci301 14 ------------ ------------613ci30162-534 0.192647 ---0, n 9 3014.5024 0.------- ------ --949147 0.155035 -0, 78 -84 5 28 0.192647 ---------04----7- 8.829984 -0e154917 5 C s 7 4 25 10 53 1.8734 298654z 2 11.e409 0.2478 3C 9 7----7N 268 5 2905 5001 7 C py 1.49348 26485D+32 3 C p1D+01 Bf5Vector 0 15 Occ=1.0000- 37924E= 5.031128D-01 MO Cente3, - Center= 5.4D-05, 3.0D+07, +Fun36 71 0308e76 ------------ -----------31i 71 03875490 0.382242 4 C 1^2=2 5 7 -77---- ----.382245 2 N py 31.-7 72-----. Coefficient Atom3Fun36 1 52 7Bfn. Co.635076 7 C s 9 8 561 ---. -0.190231 3 C 3 5.10 3 Bfn. Coefficient Ato s 0p5.1023758399 -0.198348 5 -------- 3 43N6e0949 0.217334 1 C s 4-33 44049 398 -0.198348 5 C s 7 4 11.e4041 0.24842 716 40309z 2 11.e409 0.2478 3C9--7N p2 9 11.23480 0.228101 7 C py -2.033836356.190252 3 C p1D+01 Bf55ector 0 15 Occ=1.0000D1.42449E=-9.223269D-01 MO2.enter= -1.6,te4, -9.1D-04, 3.0D10en r^2= 1.1D+2--63---- ----.382245 2 N py 31.-D+2-99.nct-8 -0.418982 40tom+Fun5--1D+235523928 ------------ ------------ti-D+23509 0385 0.382242 , ----- 3 4397114 63 Co.217334 1 C s 4-33 440959 398 -0.198348 5 C ------7-315 56 303 -0.214798 3 C px -315 801-534 0.224247 77 9 4-32568083 Bfn -0.198348 5 C 2568143 Bfn. Coefficien 4 C s 7 4 2.54052 -0.974646+4.3 7235z 2 11.e409 0.2478 7C6 9 ----9C6 9 --- 3124. 0.22DOL): 1.0082 4 C py -ficient.0000D1.8294 Coefficient Atom+Functio ----- ------------ -- 9 3 3 , -090231 3 C ------6 -6oefFunction 5 C, 1 - C014. Bfn. Co-------- ------------613 C0129 Bfn. Co.------- ----------15 C01425ect -0.------- -------17 8 C01436 Bfn 0-------- -----39 7 789082839. Coe160322 7 C pz5z 7 2 +7504 ------------ ----- 368 7130 0.190165 1 C 8 3682713 4 -0.266117 5 C p 36845z 4 -0.199842 7 C pz 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, 85 30 2--- ----.149148 5 C ------7- 30 3 Bfn. Coe198348 5 C 3 330-5e490 ------------ -------------- 330-9392886 0.335115 10 N 3181932303 -0.190270 7 C px60 3181148901 Co.190231 3 C 1255 6---- ----.190270 7 C px56 255492 69 ---fficien 4N -----7- 428 3230 ----.149148 5 C 07 - 4283715081 -0.198348 5 C s 7 4 2.445808 -0.22499 7 11820z 2 11.e409 0.247846 8---- 7C5--7N p 9444. .496440 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D203+Fp9 5.96395e490 -----160322 7 C pz5z 75.96354392886 0.------- --------- --42 3973---- ------------ ------------6132 3943 Bfn. Co.------- ----------15 2 40821 2 -0.------- -------17 8 72 4---48 0.192647 ----15 26 6 -- Bfn5 .190165 1 C 8 6 -7 1 -0.266117 5 C p 64202440 1.199842 7 C pz 642008 7 -0.154917 5 C s 7 4 3.6 8 0.5857 97 8464z 2 11.e409 0.247881 -fici126 225 -0.1 33 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D203+FpFun5--14.39 5 fn -0.635076 7 C s 9 84 30 88401 . -0.190231 3 C 37 8 72 54031e490 ------------ ------- 4-325543018589 Coe198531 3 C 3 25397 639659 0efficient Ato s 0 253985 Bfn. Co.382242 4 C 12 8 72 08 3- Bfn. 0.190270 7 C px 2 0798.54201 -0.221770 6 N 9 4-31 45 0.198348 5 C 42 827824577 1.fficien 4 C s 7 4 512 2 42 8.-7.986z 2 11.e409 0.2478 2 6 N py 9 268 5 .495 33 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D203+F------7-31 -41---- -----214798 3 C px -31 97. 038. Co.224247 77 9 4-pz 7 21 2 -0.190270 7 C px2 -3126138 --5 efficient -0, 75 -312612 29981 -0-------- -------1ect 21312612179953 4.455617 25271 -----9 0.198348 5 C 27ct 21312615822.16 0.328775 2 N 89 7y 5808ect -0.149148 5 C -----613 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 85628 -0.288117 5 C p1D+01 Bf47ector 0 15 Occ=1.0000D8.32 DOL): 1.00D-02 MO3.0D-05, 87.3D-04, -9.1D-04, 3.0D800, nction ci4015132303 -0. 8 2 N pz ci401.9 Bfn. Co.------- -----87ction ci40157 0.------- -------1 ci401. 20995 -0e------- -----5z 25132302913886 0.------- p9 319 504 Coe160322 800, 3z 5-o 1 5 Bfn. Coe160322 7 C pz 8 --- 51e09444 0.154917 5 C 5 2252032303 -0. 8 2 N pz57 2252042438 -0e154917 5 C s 7 48 101387s 0 479505z 2 11.e409 0.2478126 16 225 -0.223221 1 C pz 225 0.158577 5 C p1D+01 Bf48ector 0 15 Occ=1.0000D8.579508D-0): 1.00D-02 M-2.3D-04, -1.3D-04, -9.1D-04, 3.0D200, 3 32 4ie 1189 9 0efficient Ato s 032 4i5 -----3 .199879nt Atom+Fun2 -15.4915630 2 0.382245 2 N p----n 08 5.489011 t-8 -0.418982 40tom+Fun5-8 5.4582 Bfn -0-------- ------------t8 5.463420474 0.241426 4 C s 8 761 03823 ----.214798 3 C px -61 0 2 69 ---224247 7 03Fun5--15.71023e0949 0.635076 7 C s 9 85.7 7171Bfn Coefficieeee5 C s 7 49 10 19968 -0.41898299.409595z 2 11.e409 0.2478 2 4 C px 010 11684 2901 4841 1 C pz 225 0.158577 5 C p1D+01 Bf48ector 0 15 Occ=1.0000D8.579508D-0): 1.00D-02 M-2.3D-04, -1.3D-04, -9.1D-04, 3.0D200, 1 ci93518---- ------------ -------------- 9 142438 -0e154917 57 -----15 93439 Bfn -0.------- -------17 8 7 9345120093 -------- ----- -- 030 0.155035 1 C 4 p8 54 fn1 -0.266117 5 C p 179953 4.199842 7 C pz 15013 7 -0.154917 517 nction- 15 0050 -0. 8 2 N pz ci15 108 5 3e154917 5 C s 7 5 25 10 53 1.8734 C01596N 1.48 -0.266187C9--7N p8 N 11 1 0 56 0 .495 33 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D203+F- 44.57471189 0.585702 3 C py 1 -44.58399444000 -0.418982 40tom+Fun5--4 -- fn -0-------- ------------t84 381----- ------------ -----r---- 0 11 93+7504 ------------ ------- 4-2 200938589 Coe198531 3 C s 8 131 046050 -0.214798 3 C px 131 245z . Co.224247 77 9 4-131516232--- ----.198348 5 C 1315146820093 -fficieeee5 C s 7 5 11.e4041 0.24842 71 68233z 8 51244 0.347813 4 C -8 10 N60 9444. .228101 7 C py -2.033836356.190252 3 C p1D+01 Bf55ector 0 15 Occ=1.0000D1.42449E=-9.223269D-01 MO2.enter= -1.6,te4, -9.1D-04, 3.0D10en r^2= 1.1D+01 Bfn. Coefficient Atom+Function1D+01 01Bfn Coefficieeee5 1Fun2 -28C 2528189 0.585702 3 C py 1 128C 3265 Bfn. Coefficient Atom+82=2 528C 96. 2099 -0.298987 3 C py 9- 09570---- ------------ ------y 5 2189 9 0efficient Ato s 02--489 C504 ------------ -----r---- -19.5981714 63 Co.217334 1 C s 4-19. 017D+957 6356.190231 3 C s 7 5 2.54052 -0.974646+ 35575pz 8 51244 0.347815 9 C 1 1 N 11684 2901 2101 7 C py -2.033836356.190252 3 C p1D+01 Bf55ector 0 15 Occ=1.0000D1.42449E=-9.223269D-01 MO2.enter= -1.6,te4, -9.1D-04, 3.0D10en r 9. 72 9635 -0.382242 Ato s 0 9. 7035 5 . Coefficient A0, - 8.53.76889---- - 0.382245 2 N py+Fun36 D+53011 2 -0.298987- ---2- 6 343330- Bfn. Coefficient -----31ip 71507401 ------------ -----1ect 213104236050 -0.214798 3 C px px 02985 Bfn. Co.224247 77 9 4-p1.9949 1586 0.198348 5 C 9934848 0.fficieeee5 C s 7 53 3.6 8 0.5857 p 3 24pz 141404 3.5429-1 5 85 9 C p 268 5 2905 5001 7 C py 1.49348 26485D+32 3 C p1D+01 Bf5Vector 0 15 Occ=1.0000- 37924E= 5.031128D-01 MO Cente3, - Center= 5.4D-05, 3.0D+07, +Fun36 97 1 2099 -0.298987 3 C py 887 0 3220995 -0.382242 4 C 1^2=2 5 7 4245----- ----.382245 2 N py 31.-7 4440048901 Coefficient Atom+ 0 3 33199 Bfn -0.149148 5 C -----6133 333814577 1.198348 5 C ------7-31445808 0 -0.214798 3 C px px 45z8 Bfn00 -0.335115 10 N s2 px 419512009. 0.190270 7 C px 2 41838-534 0.fficieeee5 C s 7 5 2.445808 -0.22499 39 243z 8 51244 0.34781y 10 -1 010 11684 2901 5 33 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D203+F- 31 7 103 -- ----.382245 2 N py 31.-1 7989nct-8 -0.418982 40tom+Fun5---1 1254 --- - -0.298987 3 C py 2 31 092120093 .199879nt A0, r 36646e0949 0efficient Ato s 0p 34 04 ---. -0efficient Atom3Fun36 1 4 Bfn. Coefficient Atom+Function1 4 75e09444 0.487488 9 C, 9 4-pz 034822--- ----.198348 5 C pz 033834577 1.fficien 4 C s 7 5 3.6 8 0.5857 91 42449ez 8 51244 0.347812 10 -1 -ficient.0000D1.8290228101 7 C py -2.033836356.190252 3 C p1D+01 Bf55ector 0 15 Occ=1.0000D1.42449E=-9.223269D-01 MO2.enter= -1.6,te4, -9.1D-04, 3.0D10en r -3125384 Bfn. 0 8 2 N pz 5 -31254292 69 ---192647 ---0, n 9 2 4 1----- ------------ -------17 8 72 4 020093 -------- ----- 51236 5 2 0.155035 1 C 4 p8 51244 5 28 0.192647 --5 C p cient2879953 4.199842 7 C pz ent2544620 0.288117 4 C s 7 5 512 2 42 1.49143pz 8 51244 0.3060p3 6,4px 010 --- 3124. 0.22DOL): 1.0082 4 C py -ficient.0000D1.8294 Coefficient Atom+Functio ----- ------------ -- 9 3 3 , -090231 3 C ------6 -6oefFunction 5 C, 3 0 3 144 504 Coe160322 5z 23 14485 Bfn. -0.------- --------- --4 992 27ct ------------ -------------- 9919848901 Co.192647 ---7 --n 9 9991930 -0.------- -------17 8 7 9990 0.192647 ----15 26 4138730 0.155035 1 C 4 p8 4140.nct- -0.266117 5 C p 4151.49983 4.199842 7 C pz 4148 14620 0.288117 4 C s 7 5 101387s 0y 069 pz 141404 3.542915 5--75 ------7 11684 2908 33 8 N pz 30 11684 -0.231433 8 N px 4Vector 0 15 Occ=1.0000-1.57804 DOL): 1.00D-02 M 1.6D-04, -1Center= O1.5D-03, 3.0D800, 3 0 6607 659 0.160322 7 C pz5z 7 772913886 0.------- --------- --4 p 94 Bfn. 0 8 2 N pz 5 - Cy0z5- Bfn3 -0.------- ----------15 C10637---- ------------ -------17 8 7 Cy0z6320995 -0e------- -----3z 5-o 15703015241 Coe160322 7 C pz 8 57035 Bfn. Coe------- -----p-----77 2097 Bfn. Coe160322 7 C pz 209C504 ------------ - C s 7 58 101387s 0 C73143 z 141404 3.542943 1 N 2 9 C p 268 5 290495 33 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D203+ -----6139.32637----9 0.214798 3 C px89 79 14213230 ----.149148 ---2- 888 0499 Bfn5 Coefficient Atom+Fs2 p8.85 9 Bfn. Co-487488 9 C, -3. 989 ----. Co.214798 3 C px------7- 291478 0 -0.214798 3 C 37 8 73C 8672e76 -0.217334 1 C s 4-32.76815z Coe198531 3 C 5-----7-310151 7 497 0.190270 7 C px2------ 37-44----5 .fficien 4 C s 7 59 10 19968 -0.4189829 C73926px 2.76815 -0.248483 10 -3 p2 4 9 C p 268 5 2905 6440 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D203+FpFun5-835 48 193230. Coefficient Atom+Functio835 448 71Bfn Coefficieeee5eeee+Fun5-834.80415---- ------------ -----------31i34.783425490 0.382242 4 C 1^2=2 534.51.54189 0.585702 3 C py 2 834.5024-----. Coefficient Atom36C px2- 16452189 9 0efficient Ato s -2- 15929104 ------------ -----r---- 0 41263 Bfn. Coe------- ------- 4-2 4714.5024 6356.190231 3 C s 7 6 25 10 53 1.8734 C8421 s -25 15928 0.247834 9 ------7 110 -0.223221 1 C pz 225 0.158577 5 C p1D+01 Bf48ector 0 15 Occ=1.0000D8.579508D-0): 1.00D-02 M-2.3D-04, -1.3D-04, -9.1D-04, 3.0D200, - 47.53046 Bfn. 0.585702 3 C py 6-47.544-848901 Coefficient Atom+8 47.268861 2 -0.298987- ------t847 4 69401 ------------ -----r---- 0 45048 Bfn. Coe------- ------- 4-2 4449 +0057 0.224247 7 03Fun5--1y 40419 fn. Coefficient Atom+Function1y 409 +0057 0.190231 3 C ------71y 23486---- ----.214798 3 C px 1 57104498 0.190231 3 C s 7 6 11.e4041 0.24842 71 9768 py 11.e409 0.2478826 6 11.23480 0.1 5 33 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D203+F----- 5.9232214 63 Co.217334 1 C s 4-75.947338589 Coe198531 3 C unction1 4 9 ---. -0.190231 3Fun5--13 424387Bfn. Co.635076 82667 1 --9 0.198348 5 C 9 4-3256 1 0.198348 A0, - 8.52 54053---- ----.382245 2 N py 31.-2 4812504498 0.382245 Bf5 ---31i 2 4859----- ------------ +Fun36 92 40628- fn -0-------- 3 C s 7 6 2.54052 -0.974646+31090261z 8 51244 0.347812 -f--- 225 -0.1 5 33 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D203+F- 3710107 7 499 -1efficient Ato s 037100384913886 0.199879nt Atom+Fun2 -19 35239---- - 0.382245 2 N py---n 08 9 35255 Bfn. Coefficient Atom+82=2 8 9 3136 Bfn -0-------- ------------t8 9 31345z ------------ -----rFun5--154099 63230. Coefficient Atom+Functio81541 11 ---. -0.190231 3 C 37 8 75C84z e0949 0.217334 1 C s 4-35C8435.1 2 6356.190231 3 C s 7 63 3.6 8 0.5857 p2 05815y 11.e409 0.2478826010 -ficient.0000D1.829022DOL): 1.0082 4 C py -ficient.0000D1.8294 Coefficient Atom+Functio ----- ------------ -- 9 3 3 , -090231 3 C ------6 -6oefFunction 5 C, 3 01 297 10 -0.160322 7 C pz5z -1 2989n444086 0.------- --------- --44 30969. fn. 0 8 2 N pz 5 -4 4008104498 0.154917 5 C -----15 4 40249 Bfn -0.------- -------17 8 74 40-17 0.192647 ----15 26 788523928 0.155035 1 C 4 p8 789-29 21 -0.266117 4 C p 79 29983 4.199842 7 C pz 2 850216 0-------- - C s 7 6 2.445808 -0.22499 2 4698 py 11.e409 0.2478 26 83 110 -0.228101 7 C py -2.033836356.190252 3 C p1D+01 Bf55ector 0 15 Occ=1.0000D1.42449E=-9.223269D-01 MO2.enter= -1.6,te4, -9.1D-04, 3.0D10en 39 72.72- 030 9 0.160322 7 C pz5z 72 71585104 ------------ -----r -3151- 030 . 0 8 2 N pz 5 -315 86208 5 3e154917 57 -----15 2 -3230 ----.------- -------17 8 2 134 Bfn 0.192647 ---- s 33en374 8125 .155035 1 C 4 p8 33en387----1 -0.266117 4 C p 33e 8.5 4 -0.199842 7 C pz 33e 79250216 0-------- - C s 7 6 3.6 8 0.5857 92 6541z 8 51244 0.34781 p58210 11684 2901 4841 1 C pz 225 0.158577 5 C p1D+01 Bf48ector 0 15 Occ=1.0000D8.579508D-0): 1.00D-02 M-2.3D-04, -1.3D-04, -9.1D-04, 3.0D200, 3Fun5--18 07515241 Coefficient Atom+Function18 25519104 -----190231 3 C 37 8 74D+531.49849 0.217334 1 C s 4-34D+7 40+957 6356.190231 3 C 36 8 74D5709515241 Coefficient Ato s 0p4.58523104 ------------ -----r^2=2 5 81706050 -0.382245 2 N py 31. 3C 706004498 0.382245 Bfm+82=2 5 2 151586 0.337996 3 C py 21799635 ------------ - C s 7 6 512 2 42 2 50521z 8 51244 0.3478-4 9 6 10 11684 29022DOL): 1.0082 4 C py -ficient.0000D1.8294 Coefficient Atom+Functio ----- ------------ -- 9 3 3 , -090231 3 C ------6 -6oefFunction 5 C, 382=2 85y 484 0. Coefficient Atom+Functio85y 4182457744 0.487488 9 C, r^2=2 548C 38594243 ----.585702 3 C py 6-48C 282504498 0.382245 Bfm+82=2 848C159282099 -0.298987 3 C py 848C18325 0385 0.382242 , - 34D+28-214 63 Coefficient Ato s -34D+630 3490 ------------ -----r---- 0 9D+5 0e0949 0.217334 1 C s 4- 9D+5 329 398 -0.198348 5 C s 7 6 101387s 02 59263z 8 51244 0.3478198210 16 110 -0.228101 7 C py -2.033836356.190252 3 C p1D+01 Bf55ector 0 15 Occ=1.0000D1.42449E=-9.223269D-01 MO2.enter= -1.6,te4, -9.1D-04, 3.0D10en 1 - C6 43N. fn. 0 8 2 N pz 5 33e8528-534 0.------- ----------15 C68 412009 ------------ -------17 8 7 C68 8. Bfn 0.192647 ---- s 334824130 0.155035 1 C 4 p8 334835.+0051 -0.266117 5 C p 33483329 393 4.199842 7 C pz 3348479313 7 -0.154917 5 C pz 25125168 8125 .155035 1 C 4 p 12511.49841 -0.266117 4 C s 7 68 101387s 02.611. pz 84 8 0.30281 4 9 ---7D0 --- 3124. 0.496440 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D203+F+82=2 515 2 2---- ------------ -----------318 5.79553---- ------------ 9 C, r^2=2 515.7 756 Bfn. 0.585702 3 C py 6-15.7225404498 0.382245 Bfm------7-6.8726432303 -0.214798 3 C px -6.879-848901 Co.224247 77 9 4-36.14174 --- - -0.198348 5 C 6.148 20 1.fficien 4en ----- 4.3 45649849 0.217334 1 C s 4-34D371623 398 -0.198348 5 C s 7 69 10 19968 -0.41898292.64366py 11.e409 0.247881 10 -3 -----7 110 -0.496440 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D203+F- 49D+087 Bfn. Coefficient Ato s 049D+089D+957 6356.199879nt Atom+Fun2 -24D+6969 Bfn. 0.585702 3 C py 6-24D+57 442438 -0.382245 Bfm+82=2 824D+35913230 ----.298987 3 C py 9-4D+43N65490 0.382242 4 C 1nction18 45 Bfn. 0-214798 3 C px -8D+350042438 -0e224247 77 9 4-p8.53926 --- - -0.198348 5 C 8.54433 Bfn. Coefficien 4 C s 7 7 25 10 53 1.8734 25689473y 11.e409 0.247881 7 1 N 2 9 C p 268 5 290228101 7 C py -2.033836356.190252 3 C p1D+01 Bf55ector 0 15 Occ=1.0000D1.42449E=-9.223269D-01 MO2.enter= -1.6,te4, -9.1D-04, 3.0D10en 3 0 8C1n3725839. Coe160322 7 C pz5z 78C12907----86 0.------- --------- --4 02009. 0 8 2 N pz 5 - 8442438 -0.------- ----------15 08ect -0.------- -------17 8 7 46720995 -0e------- -----26 22803387130 0.190165 1 C 8 228008e 1 -0.266117 5 C p 337999629983 4.199842 7 C pz 2280 0140216 0-------- - C s 7 7 11.e4041 0.24842 72D+35 pz 84 8 0.302872 1 N py 110 -0.223221 1 C pz 225 0.158577 5 C p1D+01 Bf48ector 0 15 Occ=1.0000D8.579508D-0): 1.00D-02 M-2.3D-04, -1.3D-04, -9.1D-04, 3.0D200, 382=2 823 6 -87Bfn. Co.635076 unctio823 6 96Bfn. -0.190231 3 C - 4- 2 3023e094. 0.585702 3 C py 6-2312640042438 -0.382245 Bfm+82=2 822 301903928 ------------ ------------ti23128076---- ------------ ------y 16.8611 504 Coefficient Ato s -16.80546 Bfn ------------ -----r---- 013 6190 7Bfn. Co.217334 1 C s 4-13 618 96Bfn. -0.198348 5 C s 7 7 2.54052 -0.974646+31 2 14s -25 15928 0.2478py -3 N 11 1 0 56 0 .492101 7 C py -2.033836356.190252 3 C p1D+01 Bf55ector 0 15 Occ=1.0000D1.42449E=-9.223269D-01 MO2.enter= -1.6,te4, -9.1D-04, 3.0D10en r---- 7.57545 3 Co.217334 1 C s 4-77 61136050 Coe198531 3 C s 8 8 4120093 -0.214798 3 C px -6.6698142438 -0e224247 77 9 4-.590157----- ----.198348 5 C p5901577 0.fficien 4en -Fun5--14.42927 0. Coefficient Atom+Functio-44 3093- Bfn Coefficieeee5eeee+ 0 3 744-- -0.149148 5 C -----61 34331 --9 0.214798 5 C s 7 73 3.6 8 0.5857 p2 92n372z 8 51244 0.3478198 10 N6042 9 110 -0.22DOL): 1.0082 4 C py -ficient.0000D1.8294 Coefficient Atom+Functio ----- ------------ -- 9 3 3 , -090231 3 C ------6 -6oefFunction 5 C, 3 67.8545 9635 -0.382242 Ato s 067.78 2.104 ------------ -----r^2=2 -3 23250449 - 0.382245 2 N py+Fun36-3 2498 -0.298987- ---2- 6-3 56966----. Coefficient 5 C -4 6-3 4279420093 .199879nt A0, -nctio81256 656 Bfn. 0.214798 3 C px 131 92 69 ---198531 3 C unctio8154455397 497 0.190270 7 C pxrFun5--154287 149849 0.fficien 4 C s 7 7 2.445808 -0.22499 2 2.153pz 8 51244 0.306015 9 C 1 9 268 5 .22DOL): 1.0082 4 C py -ficient.0000D1.8294 Coefficient Atom+Functio ----- ------------ -- 9 3 3 , -090231 3 C ------6 -6oefFunction 5 C, - 4-59 -72---- ----.382245 2 N py 31-59 3590 8 0.382245 Bfm+82=2 559 0018-- fn -0-------- ------------t859 4953---- ------------ -----r---- 030D3763.5839. Coe217334 1 C s 4-3ci409433 398 -0.198348 5 pxrFun5--17.46 02e76 -0.fficient Atom+Function17 422475024 6356.487488 9 C, 9 4-15.7219330 -0.198348 5 C 15C 7005 Bfn. Coefficien 4 C s 7 7 3.6 8 0.5857 92 96952pz 8 51244 0.3060p2 9 C p ---7 110 -0.496440 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D203+F-^2= 1.15.72437 0. Coefficient Atom+Functio-15.70943+0057 0.190231 3 C -^2=2 -31.088479 0 -0.382245 2 N py 31.31.0586720998 0.382245 Bfm+82=2 531.02273---- ----efficient 5 C -4 6-31.0580520093 .199879nt A0, -y 2 3629104 9 0efficient Ato s 022 99813 398 -0-------- -----r---- -20 61117 3 Co.217334 1 C s 4-20 61110913886 0.214798 5 C s 7 7 512 2 42 2 958N 1.48 -0.266186 --7N1 py 9 268 5 .496440 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D203+F1 -4 33349---- - 0 8 2 N pz 5 -4 33584 Bfn. Co.192647 ---7 --n 9 4 34461ect -0.------- -------17 8 74 345082839 0.192647 ---- s 2539370---- 0.190165 1 C 8 2539473 1 -0.266117 5 C p 2539 2.440 3 4.199842 7 C pz 2539 8 7 -0.437187 2z 2512516625384 0.155035 1 C 4 pz 251251769 21 -0.266117 4 C s 7 7 101387s 0 29231N 1.48 -0.26618 p1 9444. .496440 7 C px 0 - 31243 26485D+36 4 C px 44ector 0 15 Occ=1.0000 7.11182_TOL): 1.00D-02 M 619nter= -8.enter= -8.3D-05, 3.0D203+F1 4-36 964 Bfn. 0.585702 3 C py 2 836 9803348901 Coefficient Atom+8 36 907633230 ----.298987 3 C py 936 898241 -- ------------ -----r---- 016.0 75515241 Coe217334 1 C s 4-16.0 n372 89 Coe198531 3 C s 8 10 601837150. 0.214798 3 C px 10 069 ----. Co.214798 4en -Fun5--19 3 Bfn. Coefficient Atom+Function 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 225 0.158577 5 C p1D+01 Bf48ector 0 15 Occ=1.0000D8.579508D-0): 1.00D-02 M-2.3D-04, -1.3D-04, -9.1D-04, 3.0D200, -y 17.2624249849 0efficient Ato s 017.25220 5 . Coefficient A0, +82=2 8 0 9541586 0.337996 3 C p +Fun2 -10 0222---- ----.382245 ---2- 6-10 065148901 Coefficient C p +----318 6455.1 2 ------------ -----rFun5--716 029330 . Coefficient Atom+Functio-44 1--63e09444 0.487488 9 C,55ector 13151770 6 N 9 -0.266117 5 C p Coe217334 1 C. pz 251251769 21 48901 Co0---2- 6 343330- Bfn.702 3 C py s34208icient Atom3Fun36 1 524 0.306015 9 C 1 9 407ctiop -41---- A36 4 C px 44ector 0 15 --- 2950000 7.11182_TOL): 1.00D-02 ---19024 M 619nter= -8.enter= -8.3D-055 -- 3498---r^2=2 -3 23250449 - 0.19014-- 21.0000 -----6133 333814577 1.1983 Occ897C 3 25397 639659 Co.22423.81433-----17 318 6455.1 2 -----------8 3, 75 -312612 29981 Coeffic--85079C 4 p8 px 44ect71D-04, 38 ---39 -716 029330 . Coeffi898 3 C px -8D+3-6369 -- 0.382245 Bf5 ---31i 2 4859----035 80.155035 1 C 4 pz 9934848 0.fficieeee5 C s 7 53 3.6 8 0.5857 p 3 24pz 141404 3.5429-1 5 85 9 C p 268 5 2905 5001 7 C py 1.033836356.785294 Coefficp1D+01 Bf55ector 0 15 O7cc=1------ -- 9 3 3 ,icie09020231 3 C ------6 -6oe.1D-04, 332440en r^2= 1.1D+01 Bfn. Coefficiecc81.0000Function1D+01 01Bfn Coefficie445-----r^2=2 -3 23250449 - 0.58570270524N py 31.-1 7989nct-8 -0.4182ient 400, 85 531.02273---- ----efficie01582----------ti23128076---- -------icie05 3 C sy 2 3629104 9 0effi865 1 C 8 2280--- A Coe198531 3 C 5-----7-31015397 497 0.190270 7 C pxrFun5-- 9934848 0.fficieeee5 C s 7 53 3.6 8 0.5857 p 3 24pz 141404 3.5429-1 5 85 9 C p 268 5 2905 5001 7 C py 1.0 0.585702314294 Coefficiti23128076---- -------icie318810, 3Fun5--18 07515241 -0.29898776 2 N py 308 9 35255 Bfn. Coeffic--- 113------ -- 9 3 3 0.58570231439N py+Fun36-3 2498 -0.298 0231406---r---- 016.0 75515241 -0.1902 51e8702 3 C px 44ector 0 15 iecc94.0000D8.579508D-0): 1.00D-02 0.18 4 C 1 0p4.58523104 ---------8-- 64Bfm-------716 029330 . Coeffi8ient Ato s -16.803.6306-. -0.190231 3 C 37 8 75C85 0e0949 Oc 8 2 N pz57 2252042438 -0e154917 5 C s 7 48 101387s 0 479505z 2 11.e409 0.2478126 16 225 -0.223221 1 C pz 8-0.3822 386D+36 p5901577 0.ffi2 385835n -Fun5--14.42927 .ffi220.ffi2 32c=19 MO2.ent6133 333814577 1.19-2 32c600en r^2= 19508D-0): 1.00D-02 91858----------ti23128076---- --------859990252 Fun5--1D+235523928 ---------4ent961 MO2.ent6-3 2498 -0.298 6---r---- 0 11 93+7504 - -0.21474-- 87C 37 8 73C 8672eeeeeeee7-0.2147980567.00006 8 73C 8672e76 -0.2178ient Atom+Functio-44 303.97c898 -0e224247 77 9 4-p8.5392825384 0.155035 1 C 4 pz -- 37-44----5 .fficien 4 C s 7 59 10 19968 -0.4189829 C73926px 2.76815 -0.248483 10 -3 p2 4 9 C p 268 5 2905 6440 7 C px 0 - .3D-05, 45 94.0000 p8 px 44ect71D-04, 333498---39 -716 029330 59 Co.22423.362-- s --17 318 6455.1 2 --------23.3609023175 -312612 29981 Coefficie8735 --- -----31ip 71507401 -----------87C773+F1 508D-0): 1.00D 0 8506-----r3 C px 44ect580 85063.0000-1.57804 DOL): 1.00D-4--------t 336 4 C px 44ecto0--------t 3 C3+F1 4-36 964 B6 -0.217898 3 C px 131 4-- =194 -0e224247 77 9 4-p8.5328 3230 ----efficient Atom+Functi4 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 1o0------9.3650.0000 ----px 44ect -0.2989 ---7C77 -nctio81256 656 B4ect510.2989 ---55------- -- 9 3 or 0 15 9.368800, 3 32 4ie 1189 9 0eff5 9.319 unctio823 6 96Bfn. -0.190-9.3345 C -^2=2 -31.088479 0 -0.381----27296 4 C px 44ector 0 15 ---19 -Bfm+82=2 822 301903928 -------- 5.40426C py 2 836 9803348901 Coeffi 5.4 C Bfm+82=2 2 3629104 9 0effi8ient Atom+Function17 42---D+32. -0.190231 3 C 37 8 75C85 45 70.337996 3 C py 613 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px -02 0-8 53 M 619nter= -8.enter= -8.3D-05, 0-8c=1.3+F-^2= 1.15.72437 0. Coeffi 0-894C Bfm+Function1D+01 01Bfn Coeffic0-8c979C, - 4-59 -72---- ----.382879nt Atom+Fs2 p8.85 9 Bfn. Co-487879n2143C sy 2 362910-- --8oeffi 5. 6637 5 C p1D+01 Bf48ector 0 15 5. 7760000D1.424 9 3 3 0.585i4 9529----------ti-D+23509 0385 0.38224 9D+36 Fun5--1y 40419 f alpha - beta orbital overlaps -----------------------------9 f alpha o-4878 o-48756.190230.38224 0 15 5 0385 0385 ------ Coe21733o-48787 beta o-4878 o-48756.190230.38224 0 15 5 0385 0385 ------ Coe21733o-48787 overlap4878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F f alpha o-48 -0------0------------4 0 15 0.ffi225 05 -0.2989-0.4182i beta o-48 -0------0------------4 0 15 0.ffi225 05 -0.2989-0.4182i overlap4878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F f alpha o-482-0---- 0.190.3D-05,2-0.1902 0.ffi 0 -------2Coeffi r 0 15 i beta o-482-0---- 0.190.3D-05,2-0.1902 0.ffi 0 -------2Coeffi r 0 15 i overlap4878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F f alpha o-48-------33D-05, 3D-05,33D-05, 0.ffi31243 26243 23383635r 0 15 i beta o-48-------33D-05, 3D-05,33D-05, 0.ffi31243 26243 23383635r 0 15 i overlap4878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F f alpha o-484------43D-05,43D-05, -0e---4 0.ffi.5D-03,46243 -0.---or 0 155i beta o-484------43D-05,43D-05, -0e---4 0.ffi.5D-03,46243 -0.---or 0 155i overlap4878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F f alpha o-48or 0 15or 0 1553D-05,5-0e---5 0.ffi 0.335 Coe1605 , , 6i beta o-48or 0 15or 0 1553D-05,5-0e---5 0.ffi 0.335 Coe1605 , , 6i overlap4878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F f alpha o-48 -0.266or 0 15 0.382 1.198or 0 156ent.0000nt.000 , 6 , 7i beta o-48 -0.266or 0 15 0.382 1.198or 0 156ent.0000nt.000 , 6 , 7i overlap4878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F f alpha o-487-0.2667r 0 157 0.382 -0.26671D-04,7ent.007-0.214 Co.1927 , 8i beta o-487-0.2667r 0 157 0.382 -0.26671D-04,7ent.007-0.214 Co.1927 , 8i overlap4878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F f alpha o-48 -0.1908r 0 158 0.382-4-----1684 8ent.00-02 Coeffi---.1989i beta o-48 -0.1908r 0 158 0.382-4-----1684 8ent.00-02 Coeffi---.1989i overlap4878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F f alpha o-48-02 9r 0 159 0.38294-----9684 9ent.00902 9Coeffi36 787i beta o-48-02 9r 0 159 0.38294-----9684 9ent.00902 9Coeffi36 787i overlap4878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F f alpha o-4 Co.221 +36 -0.--1 M-1 6 M-1 7 M-1 8 M-1 6 7887 beta o-4 Co.221 +36 -0.--1 M-1 6 M-1 7 M-1 8 M-1 6 7887 overlap4878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F f alpha o-4 -0---1--0---9.1D-04 Coeff 0.ff-------8.3D-051 -0.2919-0.4112i beta o-4 -0---1--0---9.1D-04 Coeff 0.ff-------8.3D-051 -0.2919-0.4112i overlap4878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F f alpha o-4 2-0---3 C p 5 C 5 Coeff 2 0.ff1 0 -------128 beta o-4 2-0---3 C p 5 C 5 Coeff 2 0.ff1 0 -------128 overlap4878om+F878om+F878om+F878om+F878om+F878om+F878om+F878om+F .19023--------------------------.19023Exp a value of S2:: 1.00D --------------------------.19023 =19023 tom+Fu (Exact =19023tom+Fu) f c 8 75 of mass --------------.1x =19-tom+Func y =19-tom+Fun7---z =19053.0D16811f mom 8 s of inertia (a.u.) ------------------.19023 ff1 83.0356052047ent.000000031.9579826961or 0 15 19023tom+815259922--224247 731.9579826961or 0 15 195 C1.36370D20457-0.266.00D -tom7 A0755988 0 15 19023tom+815259922-0.266.00D -tom7 A0755988266.00D 250ie017- --6679 .19023Multipole analysis of the density1.00D ---------------------------------.1.00D L0D x y 2539 2.4total alpha o-487 beta o-487777nuclear1.00D -0D -0- -266.00D -----9266.00D -----9266.00D ----9266.00D -------.19023002300030023 23tom+Fu00023 -32om+Fu00023 -32om+Fu00023 2 om+Fu00.1.00D 7 5 030023 23tom+Fu7ent.000tom+Fu54nt.000tom+Fu59.00D -tommmm371.00D 7 0 5 0300D -tommmm54nt.000tom+F2 0.1901tom+F203300D -tommm4681.00D 7 0 0 1300D -tommmm -0.--181-- 3 -0.1-181-- 3 -0.1i312.826759 .19023C 8 030023 -56.38 -------335.98162-0.2-335.98162-0.28 -5.578 .19023C 81 5 0300D -2.87717r 0 15---10D106 0 15---10D106 0 1, 3983204.19023C 81 0 1300D 1tom+F331243 2tom+2288266.00tom+2331243 -tomm4288 0 152 0 230023 -53.062- -0.2-340.157 Atom3-340.157 A-----634.233398 0 152 0 1 1300D -tommm989.00D -tom17908.00D -tom179 Coe160322nt 76 0 152 0 0 Functio05 2 N - -8.84482---- -8.84482--- 2056.92c897 f Parallel integral file used 0 152 N records with oe16032 large valuesf zmat_compare_dump_purereal: saved real matrix4to "./perm/tcne.zmat_compare.fock_alpha_gs.im" zmat_compare_dump_purereal: saved real matrix4to "./perm/tcne.zmat_compare.dens_alpha_gs.im" zmat_compare_dump_purereal: saved real matrix4to "./perm/tcne.zmat_compare.fock_beta_gs.im" zmat_compare_dump_purereal: saved real matrix4to "./perm/tcne.zmat_compare.dens_beta_gs.im" Task.4times cpu: oe160338.8-59 wall: oe160340.9s .190231 3 C NWChem Input Module.190231 3 C -------------------.1 .190231 3 C NWChem DFT Module.190231 3 C -----------------1 .190231 3 C Tetracyanoethylene dimer charge transfer1 .19int_init: cando_txs set4to always be F.19Caching 1-el integrals .190231 3 CGeneral Informa .190231 3 C-------------------.19023 SCF calcula type: DFT.19023 Wavef2 type: spin polarized..19023 No. of atom-59 : oe12i 3 No. of el rons : oe129.190231 3 Alpha el rons : oe8or.190231 3 CBeta el rons : oe8o4.190231 3Charge : oe8-0.190231 3Spin multiplicity: oe16--224247 7Use of symmetry is: off; symmetry adap is: off-224247 7Maximum7numb75 of i 75a s: ***-224247 7AO basis -7numb75 of f2 s: oe260.190231 3 C numb75 of shells: oe140.190231 3A3Charge density fitting basis will be used..19023 CD basis -7numb75 of f2 s: oe880.190231 3 C numb75 of shells: oe280.190231 3Convergence on energy requested:78om+7995.190231 3Convergence on density requested:78om+7999.190231 3Convergence on grad0 3 requested:75om+7994 .190231 3 C XC Informa .190231 3 C C--------------.190231 3 C Hartree-Fock (Exact)3Exchange 8om+F8777777777.190231 3 C CAM-Becke882Exchange 2 al 8om+F8777777777.190231 3 C VWN V3Correla 2 al 0.39N local .190231 3 C Lee-Yang-Parr3Correla 2 al 0.81F8777777777..190231 3 Range-Separa Parameter-59 -72.190231 3 ---------------------------.190231 3 Alpha o-487 : o0.39.190231 3 Beta o-487777 : o0.45.190231 3 Gamma o-487 : o0.33.190231 3 Short-Range HF : oe8 F..190231 3 C Grid Informa .190231 3 C ----------------.190231 3Grid used for XC integra : ofine -72.190231 3Rad0al quadra ure:3Mura-Knowle-59 -72.190231 3Angular quadra ure:3Lebedev.2.190231 3Tag190231 3 C B.-S.3Rad.3Rad.3Pts.3Rad.3Cut.3Ang.3Pts..190231 3---9266.00D 3 C ---------- --------- --------- ---------.190231 3C 0270 7F8777777777cien777777759i 3 N 02or 0 15 7F8777777777c7en777777759i 3 Grid pruning is: on2.190231 3Numb75 of quadra ure shells: o140i 3 Spa al weigh s used: oErf1 .190231 3Convergence Informa .190231 3-----------------------.190231 3Convergence aids based up i 75a ve change in2.190231 3total energy or numb75 of i 75a s.2.190231 3Levelshifting, if invoked, occur-5when the .190231 3HOMO/LUMO gap drops below (HL_TOL):78om+799--224247 7DIIS, if invoked, will attempt4to extrapolate .190231 3using up4to (NFOCK):780 stored Fock matrices...190231 3 C Damping( 0%) 3Levelshifting(0.5)247 7DIIS.190231 3 C ---------------3------------------- C px dE : o start 3 C ASAP0231 3 C start dE off: oe12 i 75-59 -72*** i 75-59 -72-72*** i 75-51 .190231Screening Tol75ance Informa .190231----------------------- Density screening/tol_rho:78om+7910.190231 3AO Gaussian exp screening on grid/accAOf2 : o14.19023 CD Gaussian exp screening on grid/accCDf2 : o2i 3 XC Gaussian exp screening on grid/accXCf2 : o2i 3 Schwarz screening/accCoul:78om+79981 .1WARNING : Found 0 157 linear dependencies S eigenvalue threshold: oe8 1ommmm E-0r.1Smallest S eigenvalue : oe8 5.11302E-07 Largest S eigenvalue : oe8 8Occ=63E995. .1!! The overlap4matrix4has 157 v 0es deemed linearly dependent with eigenvalues: 5.117997 40.n7995 40.87995 387-7995 38957995 4.647995 8OccD995. .18 Fragm 8 Mol ular Orbital Init al Guess -------------------------------- 4title -Tetracyanoethylene dimer charge transfer1 basis ao basis scftype dft 3 C nbf 1 i nset-59 -72---2nmo 128 nclosed 0 15 0 nopen 33.1nvirtual 95 4title -Tetracyanoethylene dimer charge transfer1 basis ao basis scftype dft 3 C nbf 1 i nset-59 -72---2nmo 128 nclosed 0 15 0 nopen 32.1nvirtual 95. 2**************WARNING***************** movecs_fragm 8 : virt shell mismatch, probably due to linear dependence..19virtual orbitals excluded: 3 2************************************** .18 Fragm 8 Mol ular Orbital Init al Guess -------------------------------- 4title -Tetracyanoethylene dimer charge transfer1 basis ao basis scftype dft 3 C nbf 1 i nset-59 -72---2nmo 128 nclosed 0 15 0 nopen 32.1nvirtual 95. 2title -Tetracyanoethylene dimer charge transfer1 basis ao basis scftype dft 3 C nbf 1 i nset-59 -72---2nmo 128 nclosed 0 15 0 nopen 32.1nvirtual 95. 2**************WARNING***************** movecs_fragm 8 : virt shell mismatch, probably due to linear dependence..19virtual orbitals excluded: 3 2************************************** -Time af 75 variat.3SCF: 74.4 .1902313 8 7512 El ron Integral Informa .190231----------------------- - Maximum7numb75 of 3-c 8 75 2e- integrals is: 94.8mm ..190231 3 CThis is reduced with Schwarz screening to: 2618 5 C..190231 3 CIncore requires a p75 proc buffer size of: 1158363..190231 3 C The minimum7integral buffer size is: 15840.190231 3Minimum7dble words available (all nodes) is: --087371.00D 31 3 C This is reduced (for later use) to: 208855510.190231 3 C Suggested buffer size is: 1158363..190231 3 1.158 MW buffer allocated for incore 3-c 8 75 .190231 32e- integral storage on stack.2.190231 3The p75c 8 of 3c 2e- integrals held in-core is: 10ie00.1.00Time prior to 1st pass: 75.5. 2Integral file = ./scratch/tcne.aointse00. Record size in double-5=190265 C, - No. of integs p75 rec 5=190232766 Max. records in memory =19023 -7 --n Max. records in file = 15454261 No. of bits p75 label =19023 i225 No. of bits p75 value =19023 i64. .1#quartet-5+3-6353 C 7 #integrals +3-6866 C 8 #direct =19ie0% #cached =10ie0%. .File balance: exchanges=19022-0.moved=190200nttime=190ie0. .1Grid_pt-5file = ./scratch/tcne.gridptse00. Record size in double-5=191228r 0 15 19No. of grid_pt-5p75 rec 5=190307i Max. records in memory =19023 -0.190-n Max. recs in file = 82403194 .1Grid integra ed density: oe8 12 Occ=721585923. Requested integra accuracy:190ie10E995. .18 31 3Total DFT energy =19023-904.5621 i85D+38 0 15 One el ron energy =1902-369iecc898m17902--224247 7 Coulomb energy =190231644-- 81 1 907r.1902Exchange-Corr. energy =19023-118.04cc82171863. Nuclear repulsion energy =1902f1 7.473279851062 . Numeric. integr. density =19023 12 Occ=721585923. 1 3Total i 75a ve time =1902328.7s.1 .190231 3 C DFT Fi al Alpha Mol ular Orbital Analysis.190231 3 C ----------------------- - 49 0effi1F87t A1ommmm ction17 4-1omc=62 37-44------------ ---31i 2 48590 6 N 90 7Bf2,5 --479953 51 7C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 7 , o0.4990.0000Function1D+01 01Bfn 553D-05,o0.49116C 3 -716 029330 59 5D-05,o0.4925.1D-0 9 4-3256 1 1300D 1to4877 3Fun5--13 4243 3ent.000to425.96 4 C px 44ector 0 150to42347------ -- 9 3 88.00D -to229 ---3-2.3D-04, -1.3D-04, -9.1D-04 -to228320 3Fun5--13 4243 or 0 15 to22933C 3 -716 0293304, -9..3D-055 to226391D-0 9 4-3256 49 0effi1187t A1ommmm ction17 4-n 5 4en -0e224247 77 9 4-p8.53929 70825384 -0.1996py 61 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 13ent.0001.69i62---------px 44ector 0 1501.69799 9 4-3 23250449 - 1D-04 -to8835--2- px 44ector 0 15 to8843------- -- 9 3 3 , to88234 unctio823 6 96Bfn. -0.190 to882171D-0 9 4-3256 ffi1187190 to29068 MO2.enter= -1.6,te4, -9.1D-04, to29086---r---- 0 11 93+7504 -19.00D -to28040N pz 5 px 44ect71.00D -to280 M9 -716 029330 . Coeffi1287t A1ommmm ction17 4-n 0650.0 -0e224247 77 9 4-p8.5392.198348 -0 -0.-4082536py 619 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 11r 0 150to34619N pz 5 px 44ect71.00D -to3cc871D-09 -716 029330 590902 -to3cc44Bfm--17 318 6455.1 2 --1D-04, to3cc A0, 75 -312612 29981 38.00D -to295.1C px -6.6698142438 -0e2242to295052 Fun5--508D-0): 1.00D-02 117 879 MO2.enpx 44ector 0 15 to2=1.00, 382=2 823 6 -87Bfn. Co.635 to2=642C 1 0p4.58523104 ---------to2=673------- --716 029330 . Coeffi1387t A1ommmm ction17 4-n 03008 Coefficieeee5eeee+ 0 3 7410.149148647 6 N 992536py 71 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 1-02 1174----C s 4-34D+7 40+957 6356.190-174--81en r^2= 1.1D+01 Bfn. Coeffi1174-85 C io823 6 96Bfn. -0.190 to42942C, - 4-59 -72---- -1r 0 150to35774C 37 8px 44ect71.00D -to35842--------1-716 029330 590902 0to3590.56.1-17 318 6455.1 2 --1D-04,-to3582 N 75 -312612 29981 302 0to244------------t8 9 31345z ---------to2457 C p82=2 2 3629104 9 0effi1487t A1ommmm ction17 4-n 006358 -0e224247 77 9 4-p8.535--------- 0 6 N 962536py 71 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 1-r 0 150to3 4en9 37 8px 44ect71.00D 0to3 459 --n 9-716 029330 590902 -to3835n86.1-17 318 6455.1 2 --1D-04,-to381.06 75 -312612 29981 02 0to21 0231 3 C-t8 9 31345z --9.00D -to25 6 Fun5--1y 40419 04198ent.00-0.39476C 31ip 71507401 -- 0.1901to195.23+F1 508D-0): 1.00D31D-04, to1898 C py -t8 9 31345z -4ent.00-0.3897+F87782=2 2 3629104 9 0effi1587t A1ommmm ction17 4-8. 1 C2 Coefficieeee5eeee+ 0 3 7447 59 O92536py-6 0 6pz57 3 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 3ent.0001.406-26 4 C px 44ector 0 1501.4064.0000D8.579508D-0): 1.00D 1D-04 -to78590 M 619nter= -8.enter= -8.3D-05,-to78516---r---- 823 6 -87Bfn. Co.635 to7236 -0.1 io823 6 96Bfn. -0.190 to723890, +82=2 8 0 9541586 56.190-17436856 4 C px 44ecto56.190-17436850, 85 531.02273---- -1187190 to2410 C py 6-24D+57 442438 -0.3822to241060000 7.111 2 3629104 9 0effi1687t A1ommmm ction17 4-7 9D74 ------------ -----r---- 0 9D+54-efficie531 fficie56 0 6pz57 3 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 3 0.1901to381863 4 C px 44ecto56.190-173818-Bfm+82=2 822 301903928 --8.00D -to22602---------- -6.6698142438 -0e2242to226000000 7.11182_TOL): 1.00D-02 , to1775.0000 ----px 44ect.3D-05,-to177600000 7.11823 6 -87Bfn. Co.635 to174252 0p4.58523104 ---------to1743 C s 8 -312612 29981 1D-04, to1549----------318 5.79553---- -55D-04, to154950000 7.111 2 3629104 9 0effi1787t A1ommmm ction17 4-5.87404n -0e224247 77 9 4-p8.5380.19957 08 8125 67 6pz57 4 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px o0--------13957231 3 Cpx 44ect.3D-05,---13983to s 067.78 2Bfn. Coeffi1--13882 M 619nter= -8.enter= -8.3D-055 --138503+F1 4-36 964 Bfn. 0.585 to5 C py 2 836 9803348901 Coeffi to5 53 9 4- 2 362910-- --8oeffi 063e092---------- -6.6698142438 -0e224 063e0-- s ----- 030D3763.5839. Coe2172to283t4-0.1 31ip 71507401 ---------to283t2------- --73C 8672e76 -0.2171887t A1ommmm ction17 4-5.07423 ------------ -----r---- 013 6190 6pz3-68fficie56 5 6pz57 2 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 3ent.000to358577 5 C p1D+01 Bf48ector 0 150to3584A0, -y -36 964 Bfn. 1D-04 -to287823 4 C - -6.6698142438 4-0.3822to287800000 7.11182_TOL): 1.00D-02 ,-0.382132 3 C px 44ector 0 15 0.3822 Bfm+ 7.11823 6 -87Bfn. Co.635 to18124C 1 0p4.58523104 -------- to180803+F1 -36 964 Bfn. ------ to1 5377 5 C - -6.6698142438 4 0.585 to1 5392 Fun5--508D-0): 16 -0.2171987t A1ommmm ction17 4-5.02271n -0e224247 77 9 4-p8.5 08 8125 929 67 6pz57 9 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 1 -------to24486-2- px 44ect58------to24491------ -- 9 3 33D-055 to243156 4 C px 44ecto0----- to243123+F1 4-36 964 Bfn. 29.00D -to259m+F877y -t8 9 31345z -4 0.190165 59m30000D1.424 2 362910-- - 1D-04, to164.7231 3 C318 5.79553---- -55D-04, to1 410Bfm+ 7.11-1y 40419 04198r 0 15 0.35606 MO2.ent1ip 71507401 -08------to3560.0000 7.11-508D-0): 16 -0.2172F87t A1ommmm ction17 4-3.98234 -0e224247 77 9 4-p8.5 7 5 6pz-5.6fficie56 2 6pz57 4 3 C 84 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 13-0e224 06236343 4 C - 2539473 1 440e224 0623634------ -- 2539370---- 35D-04, to177717 4 C - 2539473 1 48D-04, to177719----- -- 2539370---- 5D-04, to15519-0.44 C px 44ect Coe16032215519-0.4 7.11182_TOL): 1.00D83oe160322155146 4 C 8 74 345082839 09oe1603221551 C 1nction 2539 2.440 3 4.1992187t A1ommmm ction17 4-3.4809-. Co.214798 4en -Fun5--19 iec -0.-408253cie531479953 61 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 1 5D-04, to1D20310.44 C px 44ect Coe160 0.382 M 7.11182_TOL): 1.00D83oe160 0.3824 Bfm+Funct 8 74 345082839 09oe16032218224 M -4 33349---- -18D-04, to16015C 8 2539473 1 02 ,-0.36014Bfm- 9 4 34461ect 9ent.00-0.3602056.1-17 8 74 345082839 0.1901653601 Co.26 22803387130 0.1902287t A1ommmm ction17 4--635708 Coefficieeee5eeee+ 0 3 7 Co.217334 2 0 6 N 3992536py on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz -r 0 150to29989 97 8px 44ect71.00D 0to21.02 0.f----1-716 029330 590902 0to21.6n86.1-17 318 6455.1 2 --1D-04,0to3mmm53 75 -312612 29981 95D-04, to197 Bfm-8 8 73C 8672eeeeeee 2-0---01to19736, 75 508D-0): 1.00D 0 2218-- M 619nter= -8.enter= -1-02 ,-0.3885n86.1 4-59 -72---- -1 0 2218.829 97 8318 5.79553---- -582 ,-0.38850en r^2= 1.1D+01 B30 0.1902387t A1ommmm ction17 4--6327854 -0e224247 77 9 4-p8.5 5397 497 45649849 74--2536py on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz -r 0 150to3143.00007 8px 44ect71.00D -to31472---- 9-716 029330 590902 -to31326-----17 318 6455.1 2 --1D-04,0to313228 75 -312612 29981 -1D-04,0to20740N pz 5 px 44ect75D-04, to20762 M9 -716 029330 2 -0-0e2242to206 1-----17 318 6455.1 2 --02 0to20657, 75 -312612 29981 1 0 22204790000 p8 6-24D+57 442438 8.00D -to205001D-09 1 2 3629104 9 0effi2487t A1ommmm ction17 4-3o3139-. Co.214798 4en -Fun5--19 729 46625384 4--2536py on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz -r 0 150to2934 0 pz 5 px 44ect7-0e2242to29330-0e2----1-716 029330 590902 0to21471 s --17 318 6455.1 2 --30e2242to294586 75 -312612 29981 o0----- to21976-2- px 44ect6 0.190165 598.0000 7.11182_TOL): 1.00D-02 to21940231 3 C ------6 -6oefFunct0165 5933C 3 4-59 -72---- -1 0 222034100007 8 6-24D+57 442438 8.00D -to20334Bfm- 9 2 3629104 9 0effi2587t A1ommmm ction17 4-3.255578 -0e224247 77 9 4-p8.535-0 67 -0.-4022536py on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz -r 0 150to3 -C 37 8px 44ect71.00D 0to3 5--2- 9-716 029330 590902 -to31163-----17 318 6455.1 2 --1D-04,-to3116o0--75 -312612 29981 -1D-04,0to245203+F- p8 px 44ect71D-04, to24522--------1-716 029330 59-0-0e2242to24520-----17 318 6455.1 2 --02 2to245253 75 -312612 29981 1 0 22209810, 37 8 6-24D+57 442438 8.00D 0to2093 C - 9 2 3629104 9 0effi2687t A1ommmm ction17 4-3.132918 -0e224247 77 9 4-p8.5859----035-80.155035-4082536py 7 2 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px Funct0165184782 3 C - -6.6698142438 6unct016518486---r---- 082_TOL): 1.00D-Coe160322182 39 37 8- 9 3 o9oe160322182221D-09 130D3763.5839. ------ to17416---r8 8 6-24D+57 442438 Bfm--- to17409N 75 4 2 362910-- - 8------to359232 3 C - -6.6698142438 60------to35930Bfm+ 7.11-30D3763.5839. 2-0---01to15 37 8- 9 3 71D-04, to15416-2- 9-508D-0): 16 -0.2172787t A1ommmm ction17 4-3.13364. Co.214798 4en -Fun5--19 3 9 5-0 -0.1996py 71 7C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 18D-04, to19809C 4 p8 2539473 1 02 ,-0.39815---- 9 4 34461ect 9ent.00 to19809-----17 8 74 345082839 222 ,-0.398033 75 - 2539370---- 5D-04, to17403 MO2.entx 44ect Coe160 0.37409Bfm+ 7.11-82_TOL): 1.00D83oe16032217403-0.1 38 74 345082839 09oe160 0.373903+F1 -4 33349---- - 0.190165370683oe1 2539473 1 -0.266 0.37073-2- 9- 22803387130 0.1902887t A1ommmm ction17 4-3.08 8.0 -0e224247 77 9 4-p8.532---------59----035- 962536py 713 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 18.00D 0to2059m3oe1 2539473 1 0.00D 0to205850, 8 9 4 34461ect 9ent.00-0.2058256.1-17 8 74 345082839 0.190-0.205893 75 - 2539370---- 0.19016537624 37 8- 2539473 1 -0.26611737619 --n 9 4 34461ect Bfm--- to1761 -0.2-17 8 74 345082839 6fm--- to17629---75 - 2539370---- 5D-04, to174222 3 C -x 44ect Coe16032217418Bfm+ 7.11-82_TOL): 130 0.1902987t A1ommmm ction17 4-3.015544 -0e224247 77 9 4-p8.53 Bfn. 729 4662536py 713 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 1Coe160322189355D-07 8- 9 3 o9oe160322189m3-0e2----1-30D3763.5839. 8-0---01to1803 -0.1 6-24D+57 442438 0Coe1603221802 Bfm-Fun5--14.42927 .ffi Funct016516730231 3 C3 -6.6698142438 6unct0165167001D-0 7.11-30D3763.5839. 85D-04, to16358 M 619n p5901577 1D-04, to16351------- -- 11 93+7504 - 1D-04, to162613oe1 9 3 71D-04, to1629 ---39 -508D-0): 16 -0.2173F87t A1ommmm ction17 4-3.004741 -0e224247 77 9 4-p8.5 5357 497 Bfn. -0.1996py 71 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 19Funct016518690231r8 8 6-24D+57 442438 Bfm--- to18 57 75 4 2 362910-- -1Coe160322164639 97 83 9 3 o9oe160 to1 483-2- 9-508D-0): 1 198------to3500 -0.2-17 6-24D+57 442438 -0.266 0.3504A0, 75 4 2 3629106 -0.2173187t A1ommmm ction17 4-2.87 61 -0e224247 77 9 4-p8.5 4-0 37 4671996py 719 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 1102 0to202296 7 83 9 3 o9oe160 to2023----- 9-508D-0): 1 1 Funct016517c8910.44 C p 9 3 1D-04, to175 5D-07 8- 9 3 1 156fm--- to175=1----5 C p 9 3 73fm--- to17545 --n 9 30D3763.5839. 8-0---0 0.37438C 36-24D+57 442438 0Coe160322174350000 7.11- 2 362910-- - ------ to1663o9oe18 8 6-24D+57 442438 Bfm---322166415, 75 4 2 3629106 -0.2173287t A1ommmm ction17 4-2.240318 -0e224247 77 9 4-p8.533 5 6pz859----5pz-5.6ffi53 612 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 35D-04, to 6171C px 2539473 1 48D-04, to 6171------ -- 2539370---- 31.00D 0to2448Atom+Fs2 2539473 1 440e224 062448A9----- -- 2539370---- 182 ,-0.3941 5D-07 8- 2539473 1 02 ,-0.394 -0.- 9 4 34461ect 9ent.00-0.394 3-----17 8 74 345082839 222 ,-0.394145 75 - 2539370---- 0.190-0.38854C 37 8 2539473 1 -0.266 0.38854--------1-82_TOL): 130 0.1903387t A1ommmm ction17 4-1. 0C619------------ -----r---- 013 6190479953 410.1496py-6 .1996py 59--C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 35D-04, to41228r 0 x 2539473 1 48D-04,-to412280000D1.424 2539370---- 3r 0 150to29935r 0 x 2539473 1 5 0.190-0.299332000D1.424 2539370---- 31.00D 0to2101Atom+Fs2 2539473 1 440e224-to2101A6000D1.424 2539370---- 222 ,-0.39585C 4 p8 2539473 1 Funct016519585---- 9- 4 34461ect Bfm---1651959386.1-17 8 74 345082839 6fm--- to195937 75 - 2539370--30 0.1903487t A1ommmm ction17 4-90443273 37-44------------ ---31i 2 4816719917 08 81196 3 C py 912 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 248D-04, to0D105---25 -312612 282839 9ent.00-0.5035101 1 0 -312612 299812 0.19016547475C 1-17 318 6455.1 2 -440e224-to46156, 7 p8 px -30 0.1903587t A1ommmm ction17 4-90443271 37-44------------ ---31i 2 4 929 17 451 81196 3 C py 912 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 2222 ,-0.0D108 1-17 318 6455.1 2 -440e224 0.5034 -0.7 p8 px - 248D-04, to483t48--25 -312612 282839 9ent.00-0.4529.1D-1 0 -312612 2930 0.1903687t A1ommmm ction17 4-90443243 37-44------------ ---31i 2 4846625324 4--253396 3 C py 912 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 9ent.00-0.5138801 1 0 -312612 2.1 2 -440e224 0.5018.3D-7 p8 px - 2 0.190165477050001-17 318 6455.1 2 248D-04,-to4789- s 25 -312612 2930 0.1903787t A1ommmm ction17 4-90443232 37-44------------ ---31i 2 4 47 2486478 248 3 C py 912 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 440e224 0.50488, 7 p8 px .1 2 -9ent.00 to500481D-1 0 -312612 29 2 0.190165488 A0, 7-17 318 6455.1 2 248D-04,165477829 25 -312612 2930 0.1903887t A1ommmm ction17 4-1om39898 37-44------------ ---31i 2 4 87 08 81396 3 C py 59----49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 1 Coe16032269i6A0, 75 C p1D+01 Bf48ec1 02 ,-0.697052 1y -36 964 B30 0.1903987t A1ommmm ction17 4-1om39849 37-44------------ ---31i 2 4889----035-5357 497 3 C py 59----49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 1 Coe16032269725C 15 C p1D+01 Bf48ec1 02 ,32269i87, 7y -36 964 Bfn.16ent.000to45960Coe15 C p1D+01 Bf48ec1 9nt.000to4596A0, 7y -36 964 Bfn.140----- to23i87, 7 619nter= -8.enter= -192----- to23i829 1 7.11182_TOL): 1.002182 ,-0.23i2o9oe1 3 C ------6 -6o2440e224-to23859 --1--- --716 029330 . Coeffi4F87t A1ommmm ction17 4-1om33367 37-44------------ ---31i 2 4 308 81248 667199248 3 C py 51 7C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 235D-04, to51006-2-1--- --716 02933ter= -131.00D 0to50129---7 3Fun5--13 4243 209oe1603224810310.1 3 C ------6 -6o183oe160 0.477253 7 7.11182_TOL): 1.002182 ,-0.4209 6 1 3 C ------6 -6o2440e224 0.420603+F1--- --716 029330 n.140----- to41765, 7 619nter= -8.enter= -192----- to419 64 7 7.11182_TOL): 1.001602 2to206964 7y -t8 9 31345z 18Bfm+D -to20543F87182=2 2 3629104 9 0effi4187t A1ommmm ction17 4-1om33361 37-44------------ ---31i 2 4 4022532 67 248 3 C py 51 7C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 183oe1603225045A0, 7 -716 0293304, -9209oe160 0.5069 N 777.11182_TOL): 1.00235D-04, to 4e8, 7--- --716 02933ter= -131.00D 0to476759--7 3Fun5--13 4243 4 9 0effi4287t A1ommmm ction17 4-1om33326 37-44------------ ---31i 2 4 92 248 8397 497 3 C py 51 7C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 131.00D 0to500148D-7 619nter= -8.enter= -183oe160 0.493098--7 7.11182_TOL): 1.00209oe160 0.488 79oe1 3 C ------6 -6o235D-04, to490086 7--- --716 029330 n.1 8.00D 0to232881D-15 C - -6.669814243818-0---01to232448D-7 7.11182_TOL): 1.00140----- to21460Coe1 619nter= -8.enter= -192----- to2127 1D-7 7.11182_TOL): 1.002440e224-to20782 7--- --716 02933ter= -218.00D 0to2053 C 777.11182_TOL): 14 9 0effi4387t A1ommmm ction17 4-1.m33291 37-44------------ ---31i 2 4 40225397 453 248 3 C py 51 7C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 183oe16032249679Bfm7 -716 0293304, -9131.00D 0to493518D-7 619nter= -8.en 209oe160322493--02 1 3 C ------6 -6o235D-04, to4874 ---7--- --716 029330 n.1 ent.000to415774oe15 C p1D+01 Bf48ec1 9nt.000to414208D-7 7.11182_TOL): 1.002182 ,-0.2249300.1 3 C ------6 -6o140----- to22321Coe1 619nter= -8.en 9r 0 15 to224331D-7 7.11182_TOL): -6o2440e224-to2219 N 7--- --716 029330 . Coeffi4487t A1ommmm ction17 4-901059 37C 8222222222222 ---31i 2 4 92.155035-40825347 3 C py 59 7C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 1 ent.00092.75432oe15 C p1D+01 Bf48ec1 9nt.00092.74808D-7 7.11182_TOL): 1.00140----- to97567, 7 619nter= -8.enter= -192----- to97648, 7 7.11182_TOL): 1.002182 ,-0.974248D-1 3 C ------6 -6o2440e224-to974193 7--- --716 029330 n.141.00D -to319664 7 3 C318 5.79553---- 191D-04,0to319847 7 7.11- 2 362910-- 2 Bfm--- to28840N 1O2.ent1ip 71507401 24-------to28842---7--- --508D-0): 16 -0.2174587t A1ommmm ction17 4-900935867C 8222222222222 ---31i 2 4 920 6 N 29----035 3 C py 6082C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 1or 0 150to352253 7 p8 px .1 2 20-0e2242to352377 1 0 -312612 29 2 02 -to3c348C 1-17 318 6455.1 2 253D-05,o0.3c3286 25 -312612 29 n.1 8.00D -to304512oe15 C - -6.669814243818-0---0-to30445---7 7.11182_TOL): 1.00140----- to 66586 7 619nter= -8.enter= -192----- to2664 6 1 7.11182_TOL): 1.002182 ,-0.266389oe1 3 C ------6 -6o2440e224 to 6659Bfm7--- --716 029330 . Coeffi4687t A1ommmm ction17 4-900893777C 8222222222222 ---31i 2 4 45649849 72--253396 3 C py 7 3 C 84 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 140----- to51053, 7 619nter= -8.enter= -192----- to511001D-7 7.11182_TOL): 1.00218.00D 0to50866, 7 3 C ------6 -6o2440e224-to50882---7--- --716 029330 n.1or 0 150to357198--7 p8 px .1 2 20-0e2242to3577 C 7 0 -312612 29 2 02 0to3569-r 01-17 318 6455.1 2 253D-05,2to356456 25 -312612 29 n.1 02 0to24863C 15 C -t8 9 31345z 18Bfm+D 0to248701D-182=2 2 3629104 9 0effi4787t A1ommmm ction17 4-900868077C 8222222222222 ---31i 2 4 Co.217334 2 7253396 3 C py 7 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 1or 0 150to384efFun7 p8 px .1 2 20-0e2240to383808D-7 0 -312612 29 2 02 -to3835582 1-17 318 6455.1 2 253D-05,2to3842-9 25 -312612 29 n.1302 0to2208310.1 3 C318 5.79553---- 189.00D -to220630, 7 - 2 362910-- 21 0 22200001D-1O2.ent1ip 71507401 242----- to200334--7--- --508D-0): 1-- 1 -0.3822to194e8, 75 C -t8 9 31345z 17ent.00-0.394805D-182=2 2 3629104 9 0effi4887t A1ommmm ction17 4-1om2577 7C 8222222222222 ---31i 2 4 50.19957 O92536py 3 C py 512 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px ent.000922445 6 15 C p1D+01 Bf48ec1 9nt.00092244351D-182=2 182_TOL): 1.00140----- to637751D-1 619nter= -8.enter= -192----- to63790, 7 7.11182_TOL): 1.002182 ,-0.636584 7 3 C ------6 -6o2440e224-to6368 02 7--- --716 029330 n.1 56.190-17437752oe15 C p1D+01 Bf48ec1 56.190-17437738D-7 7.11182_TOL): 1.0014-0e2242to218577 7 3 C318 5.79553---- 191D-04,0to218708, 7 - 2 3629104 9 0effi4987t A1ommmm ction17 4-9o223269------------ -----r---- 013 6 -0 -0.-67 59 3 C py 2082C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 16 0.1901653i2o74oe15 C p1D+01 Bf48ec1 56.190-1738268, 7y -36 964 Bfn.1682 ,-0.222385oe15 C - -6.669814243818-0---0-to2223o9oe1 7.11182_TOL): 1.00140----- to165436 7 619nter= -8.enter= -192----- to165 3 7 7.11182_TOL): 1.002182 ,-0.16 14-0e1 3 C ------6 -6o2440e224 to16 0- s 7--- --716 029330 n.131D-04, to15942C, 1 3 C318 5.79553---- 185D-04, to159420, 7 - 2 3629104 9 0effi5F87t A1ommmm ction17 4-7.95366, -0e224247 77 9 4-p8.5380.19957 08 8125 3 C py 204 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 140----- 1.150512oe1 619nter= -8.enter= -192----- 1.150776 1 7.11182_TOL): 1.002182 , 1.14970N 777.11182_TOL): -6o2440e224-1.14937 s 7--- --716 029330 n.1 02 0to58598Coe15 C -t8 9 31345z 18Bfm+D 0to5862182 182=2 2 362910 .1 8.00D 0to3381582 15 C - -6.669814243818-0---01to3384 -0.7 7.11182_TOL): 1.0014-0---01to28479C, 1 3 C318 5.79553---- 191D-04,0to284850, 7 - 2 3629104 9 0effi5187t A1ommmm ction17 4-7o218288 -0e224247 77 9 4-p8.533 6pz359----5pz 3 C py 203 C 84 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 1 ent.000to419141D-15 C p1D+01 Bf48ec1 9nt.000to41880---7y -36 964 Bfn.16Bfm--- to29902---15 C - -6.6698142438171D-04, to29900N 7 7.11182_TOL): 1.00140----- to217439--7 3Fun5--13 42433---- 192----- to217557 1 7.11182_TOL): 1.002182 , to21681F871 3 C ------6 -6o2440e224-to21 4102 7--- --716 029330 n.159oe16032217159Bfm75 C -t8 9 31345z 173D-05,-to17159 --182=2 2 3629104 9 0effi5287t A1ommmm ction17 4-7 37871n -0e224247 77 9 4-p8.5 08 8125 929 3 C py 203 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 1-9.00D -to228468fm75 C -t8 9 31345z 173D-05,0to2285072 182=2 2 362910 .13ent.000to225006 7 619nter= -8.enter= -1 Coeffi117225047 1 7.11182_TOL): 1.002140e224-to224343 1 3 C ------6 -6o2400e224-to22431 s 7--- --716 029330 n.131D-04, to168 610.1 3 C318 5.79553---- 185D-04, to1 8600007 - 2 362910-- 212----- to160301D-1O2.ent1ip 71507401 2-8oeffi 0636027Bfm7--- --508D-0): 16 -0.2175387t A1ommmm ction17 4-5.87488 Coefficieeee5eeee+ 0 3 7 90 7,4 308 815pz 3 C py 303 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 161.00D 0to2494.8fm75 C -8 74 345082839 Funct01652494.72 182=2 4 34461ect 65D-04, to19389Bfm75 C -8 74 345082839 8D-04, to1938912 182=2 4 34461ect 35D-04, to1559210.1 3 C38 74 345082839 8Coe160322155917 7 7.11- 4 34461ect 213oe16032215596N 1O2.ent8 74 345082839 23r 0 150to15596 s 7--- -- 2539370--30 0.1905487t A1ommmm ction17 4--0 3962 -0e224247 77 9 4-p8.53801 -0.-808 815pz 3 C py 612 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 35D-04, to19107, 7 619n38 74 345082839 8Coe160-to191063 7 7.11- 4 34461ect 213oe160-to191183oe1O2.ent8 74 345082839 23r 0 150to191166s 7--- -- 2539370--39 48D-04, to161808D-7 p8 2539473 12 Bfm--- to161 98D-7 0 - 4 34461ect 2 6fm--- to16190, 7-17 8 74 345082839 25 0.190165361880 25 4 34461ect 3r 0 150to155777 7 619n38 74 345082839 9-0---0 0.355768 7 7.11- 4 34461ec30 0.1905587t A1ommmm ction17 4-5.128600 -0e224247 77 9 4-p8.533 5 43 410.149396 3 C py 1. 37-44-0995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px or 0 150to30254-0e1 p8 px .1 2 20-0e2240to30237, 7 0 -312612 29 2 02 0to302750, 7-17 318 6455.1 2 253D-05,o0.303186 25 -312612 29 n.13ent.00-0.39852---1 619nter= -8.enter= -1 Coeffi-0.39841Bfm7 -716 029331.002140e224-to598.58D-1 3 C ------6 -6o225D-04, to19801, 7-17 82_TOL): 1.002400e224-to198829 7--- --716 02933ter= -2 -0e224 061982440e25 508D-0): 130 0.1905687t A1ommmm ction17 4-5.087500 -0e224247 77 9 4-p8.5 5397 497 4557 497 3 C py on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 2 02 -to3301 56.7-17 318 6455.1 2 253D-05,o0.329934 25 -312612 29 n.1or 0 150to326 79oe1 p8 px .1 2 20-0e2242to32692---7 0 -312612 29 14 0 2220391Bfm77 8 6-24D+57 442438198.00D -to20411, 7 0 - 2 362910-- 2 5D-04, to197093 78 8 73C 8672eeeeeee2 -0e224 06196en9 25 508D-0): 1eee23-0---0 0.3935846.7-17 318 6455.1 2 25Coe160322193459 25 -312612 2930 0.1905787t A1ommmm ction17 4-5.081800 -0e224247 77 9 4-p8.5379----035-5-0 3 C py on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 140----- to334B46 7 619nter= -8.enter= -192----- to3341 3 7 7.11182_TOL): 1.002182 , to334B34 7 3 C ------6 -6o2440e224-to333923 7--- --716 029330 n.149.00D -to3068 02 7 p8 px .1 2 20-0e2240to306757 1 0 -312612 29 2 02 -to3030656.7-17 318 6455.1 2 253D-05,o0.302918--25 -312612 29 14 0 to204324fm77 8 6-24D+57 442438198.00D to2042 -0e7 0 - 2 36291030 0.1905887t A1ommmm ction17 4-5.02889, -0e224247 77 9 4-p8.537564984ie53147995pz 3 C py on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 14r 0 150to3296fFun7 p8 px .1 2 20-0e2240to321477 1 0 -312612 29 2 02 -to3291736.7-17 318 6455.1 2 253D-05,-to32915 s 25 -312612 29 153D-05,o0.23-952oe1 p8 px .1 2 205D-05,o0.23-88, 7 0 -312612 29 23-0---0 0.23-738D-7-17 318 6455.1 2 25Coe160 0.23-718--25 -312612 29 14 0 2to218843fm77 8 6-24D+57 442438198.00D to2117640e7 0 - 2 36291030 0.1905987t A1ommmm ction17 4-4.977288 -0e224247 77 9 4-p8.5 7 9--------- 3 C py 7 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 1 8.00D 0to2 4875oe15 C - -6.669814243818-0---00to2 4892 1y 182_TOL): 1.001 ------ to189,210.1 3 C3 -6.669814243818ent.00-0.389631D-7 7.11182_TOL): 1.00140----- to884576 7 619nter= -8.enter= -192-----16518460, 7 7.11182_TOL): 1.002182 ,165183036 1 3 C ------6 -6o2440e224 to8831-02 7--- --716 029330 n.14Coe160 0.380476 77 83 9 3 19 --n60 0.380577 1 0 508D-0): 130 0.1906F87t A1ommmm ction17 4-4.89760 ------------ -----r---- 0 9D+51-0 2-0 3 C py 7 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 148D-04, to19116C 7 p8 2539473 12 Bfm--- to191188D-7 0 - 4 34461ect 2 6fm--- to191093 78 8 8 74 345082839 25 0.190-to191066 25 4 34461ect 35D-04, to188392oe1 619n38 74 345082839 8Coe160-to188415, 7 7.11- 4 34461ect 213oe16032218831, 7 3 Ct8 74 345082839 23r 0 15-to188293 7--- - 4 34461ect 3r 0 150to192-1, 7 619n38 74 345082839 9-0---0 0.392-35, 7 7.11- 4 34461ec30 0.1906187t A1ommmm ction17 4-4.865518 -0e224247 77 9 4-p8.5- 08 81396 67 3 C py 7 4 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 22Funct0165191324fm78 8 6-24D+57 44243825Bfm--- to191348--25 2 362910 .14 0.585 to158569 77 83 9 3 19 --n60 0.3582 C 7 0 182_TOL): 1.001 ------ to151964 7 3 C3 -6.669814243818ent.00-0.3516C1D-7 7.11182_TOL): 130 0.1906287t A1ommmm ction17 4-4.84451n -0e224247 77 9 4-p8.5 79----035889----035 3 C py 7 3 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 14 0.585 to187842 77 83 9 3 19 --n60 to187932oe1 0 182_TOL): 1.002 1D-04, to18528F871 3 C 6-24D+57 44243823 0.585 to1854.0001 7.11- 2 362910-- 215D-04, to17272---1 3 C 6-24D+57 44243824-0---01to172929 7--- - 2 362910 .13Funct01651704 ---7 3 C3 -6.669814243818ent.0016517057, 7 7.11182_TOL): 1.001 -0e224 06156-----77 83 9 3 2030e224 06156-90oe1 0 182_TOL): 130 0.1906387t A1ommmm ction17 4-4.826200 -0e224247 77 9 4-p8.5310 -0. 204 3 C py 7 4 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 148D-04, to1940.56.7 p8 2539473 12 Bfm--- to19402-0e7 0 - 4 34461ect 2 6fm--- to193974fm78 8 8 74 345082839 25 0.190-to194008 25 4 34461ect 35D-04, to19m+F8 7 619n38 74 345082839 8Coe160322189998 7 7.11- 4 34461ec 213oe160-to18994N 1O2.ent8 74 345082839 23r 0 15-to189983 7--- - 4 34461ect 5 0.1901653626996.7 p8 2539473 12 40.1901653626900e7 0 - 4 34461ec30 0.1906487t A1ommmm ction17 4-42697200 -0e224247 77 9 4-p8.5 49----035- 90 3 C py 7 82C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 14 0.585 to202927 77 83 9 3 19 --n60-to202981D-1 0 182_TOL): 1.001 ------ to181273--7 3 C3 -6.669814243818ent.00-to181338 7 7.11182_TOL): 1.002 1D-04, 0.380--02 1 3 C 6-24D+57 44243823 0.585 to18009N 7--- - 2 362910 .1 -0e224 06171 64 77 83 9 3 2030e224-to171 -0.1 0 182_TOL): 1.001 8D-04, to165633--7 3 C3 -6.669814243819Bfm--- to165701D-7 7.11182_TOL): 130 0.1906587t A1ommmm ction17 4-3.95193n -0e224247 77 9 4-p8.531.6ffi53 60.19957 3 C py 613 C 84 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 1 5D-05,o0.277826 15 C -8 74 345082839 8D-04, to2778272 182=2 4 34461ect 61.00D 0to2480500015 C -8 74 345082839 Funct01652480572 182=2 4 34461ect 48D-04,-to19m+466.7 p8 2539473 12 0D-04,-to19m+440e7 0 - 4 34461ec 2 6fm--- to19006-2-18 8 8 74 345082839 25 0.190-to19+F80 25 4 34461ect 5 0.190-to1751 -0.7 p8 2539473 12 40.190-to1751 30e7 0 - 4 34461ec30 0.1906687t A0ommmm ction17 451-34696. Co.214798 4en -Fun5--19 3 efficie-59----035-20 1py on79 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 3ent.0007 519-tom+Fs2 ------6 -6otor 0 1507o358310000 7.11-716 029330 n.tor 0 15 2.24421 0 7.11182_TOL): -6o o0----- 2.230610000 ----px 0 n.t Coeffi-2.234443 0p4.58523104 -------- 2o223203+F- 4-59 -72---- -11----- 2o09N0410.44 C p6-24D+57 442438 -0.38222o09581----5 C p 2 362910-- - 0----- 1.96642231 3 C31ip 71507401 ---------1.964772 00 7.11-508D-0): 16 -0.2176787t A0ommmm ction17 451-52873 Coefficieeee5eeee+ 0 3 7 7564984ie 1 0 6 N 39 248 8 82C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px --8oeffi 5.425 582 ------ -6.6698142438 -0e224 5.422 79oe0 7.11182_TOL): 1.00D-02 ,-4.513880000 ----px 44ect.3D-05, 49-05021D-0 067.78 2Bfn. Coeffi14.491-582 0p4.58523104 -------- 49-0079C, - 4-59 -72---- -or 0 1503.360826 0 7.11-716 0293333333333ent.00-3o338440---3 4-59 -72---- -3 0.585-3.1324 ent.y 2 836 9803348901 Coeffi-3.13354-0e0D1.424 2 3629106 -0.2176887t A0ommmm ction17 451-582F80------------ -----r---- 0 9D+51-0 6 N 297 Bfn. -03 248 on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33ent.0013.102-9ent.y ------6 -6otor 0 1513.16 5 0000D1.42-59 -72---- -1Coeffi-5.716 60000 ----px 44ec-------- 5269i403+F- 4-59 -72---- -or 0 15 5262324Bfm+ 7.11 ------6 -6ot Coeffi-5261765 MO2.en-59 -72---- -3Coeffi12.928660---3 4- -6.6698142438 -0e224647847740000D1.42482_TOL): 1.00D--0e22464737634----4 C p6-24D+57 442438 -0.38222o365070000 7.114 2 3629106 -0.2176987t A0ommmm ction17 451-595650 -0e224247 77 9 4-p8.533 5 43 45 251 81196 203 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 3 Coeff-10.808612--- 0p4.58523104 --------10.7637 Bfm-Fun5--59 -72---- -1Coeffi10.61079----4 C px 44ect.3D-05-10.65874 -0 067.78 2Bfn. 3Coeff-10.3627882 ------ -6.6698142438 -0e22-10.3.7540000D1.42482_TOL): 1.00D3ent.0007 6534.72 .y ------6 -6otor 0 15379-45953 00D1.42-59 -72---- -3 0.585 5.930953 00y 2 836 9803348901 Coeffi 5.945979oe0 7.111 2 3629106 -0.2177087t A0ommmm ction17 451-6 7980------------ -----r---- 0 9D+5729 27 - 08 81196 206 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 31Coeffi19o223+466.-4 C px 44ect.3D-05-19.23-980000 7.11182_TOL): 1.00D-02 19.1663 -0.1 0p4.58523104 --------19.164327 m-Fun5--59 -72---- -3 0.585 9.6359.3D-0y 2 836 9803348901 Coeffi 9.640014oe0 7.111 2 36291004 -- 44ect..9+4460000 ----p6-24D+57 442438 -0.3822..9+7751D--5 C p 2 362910-- - 0-----2..55456, 3 C31ip 71507401 ---------..55530C, - 4-508D-0): 16 -0.2177187t A0ommmm ction17 451-77677 ------------ -----r---- 0 9D+537 4--2536py- 08 81196 106 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33ent.0002o09875r 0 x ------6 -6otor 0 1502o096180000D1.42-59 -72---- -1-0.38221o637805D- 3 C -x 44ect 5D-05,o1o637718--+ 7.11-82_TOL): 1.00D9-0---0o1o63753 MO2.en-8 74 345082839 102 01o638 5 0.1 -4 33349---- -3r 0 15-1-591493D-0y 2 2539473 1 5 0.190-1-590939----- -- 2539370---- ent.00092050934 15 C p1D+01 Bf48ec1 9nt.00092050639 1y -36 964 B30 0.1907287t A0ommmm ction17 451-79522 -0e224247 77 9 4-p8.5359----035 6082--035- 9 248 8 3 C 84 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 13oe16032257903 MO2.entx 44ect65D-04, to5779386.1 7.11-82_TOL): 1.00D9-0---0oto57209Bfm+O2.en-8 74 345082839 102 to57137Bfm-Fun5-- 2539370---- 2ent.00-0.435999 97 83 2539473 1 8D-04, to43501 --n 9 4 34461ect 4nt.00-0.434180000-17 8 74 345082839 30D-04, to4340 -0.75 - 2539370---- r 0 150to32070 MO2.entx 44ect6-0e2242to320581D--5 C p 4 34461ec30 0.1907387t A0ommmm ction17 451-8 4e8, Co.214798 4en -Fun5--19 3 ----035- 90 -67 296 202 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33r 0 1508o631240---3 42 2539473 1 5 0.190-8o630499----- -- 2539370---- 130e224-3o9769800003 C -x 44ect 5D-05,o3o9764440e2 7.11-82_TOL): 1.00D9-0---0o3o97899231 3 C38 74 345082839 102 3o979303+F- 4- 2539370---- 10----- 1.172999 9 ----px 44ec-------- 1.17755r 0 4-59 -72---- -or 0 15 on 705240e2 7.11 ------6 -6ot Coeffi on 74630, MO2.en-59 -72--30 0.1907487t A0ommmm ction17 451-896en0 -0e224247 77 9 4-p8.5 08 8139633 5 3 251 813py 91--C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 1Coeffi15.0895101 -4 C px 44ect.3D-05-15.0849700e2 7.11 ------6 1.00D-02 14.9i6A9, 3 C 0p4.58523104 --------14.97 396 0 4-59 -72---- -3 0.585 7o585633--0y 2 836 9803348901 Coeffi 7o580631D-0 7.111 2 36291004 3Coeffi14.3028910.4------ -6.6698142438 -0e224 4.302937 0D1.42482_TOL): 1.00D--0e224 4--245231 -4 C p6-24D+57 442438 -0.38224--356086.1 7.11- 2 3629106 -0.2177587t A0ommmm ction17 451-90373, -0e224247 77 9 4-p8.5392.15597 9 3 256 81196 208 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 31-0---0o3o0D10 4nt.4 C p6-24D+57 442438 -0.38233 515 5D-05 C p 2 362910-- - 0----- 2085521Coe 3 C31ip 71507401 ---------20868277 m-Fun5--30D3763.5839. 2-0.38222o655927 m- p8 px 44ect71D-04, 2o65585C 4----1-716 029330 59-0-0e22422o6554 5D-0-17 318 6455.1 2 --02 22o65564---75 ------6 1.00D-92 22o06242---M 619n p5901577 1D-04, 2o064840000--- - 2 3629106 -0.2177687t A0ommmm ction17 451-97447 ------------ -----r---- 0 9D+ 47 9-efficie 729 296 20 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33ent.0015.922 5D-0y ------6 -6otor 0 1515.92 1C 4D1.42-59 -72---- -3Coeffi17.6m3329 --3 4- -6.6698142438 -0e22467.6m0537 0D1.42482_TOL): 1.00D-00e22467.5433200003 C px 44ect.3D-05,67.544 48D-0 7.11 ------6 1.00D-02 67.52i2o9oe 0p4.58523104 -------- 7.535223+F- 4-59 -72---- -3 0.585-4.3e8,572 .y 2 836 9803348901 Coeffi 4.3e9221D-0 7.111 2 3629106 -0.2177787t A0ommmm ction17 451-990306 -0e224247 77 9 4-p8.5 49 -87 4-6 813py 8 3 C 84 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 r 0 150to365105D- 3 C -x 44ect 1 0 150to36530Bfm+ 7.11-82_TOL): 1.00D802 -to36525 MO2.en-8 74 345082839 132 -to365071D-0Fun5-- 2539370---- 2ent.00-0.3558800007 83 2539473 1 8D-04,2to356303+F- 9 4 34461ect 4nt.000to35611 --n-17 8 74 345082839 30D-04, to3561or 075 - 2539370---- 13oe1603223052o9oe 3 C -x 44ect 5D-05,oto30670 0 7.11p 4 34461ec30 0.1907887t A0ommmm ction17 452. 0C931 -0e224247 77 9 4-p8.5-80825347 5397 497 458 81196 108 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33ent.00372944710---3 4-59 -72--------or 0 1537296882---0D1.42-59 -72---- -1Coeff-1808924 6 -4 C px 44ect.3D-05-18085109---- 7.11 ------6 1.00D-02 -180815903+F1 3 C 0p4.58523104 --------180857743+F- 4-59 -72---- -11----- 7.616338 -4 C p6-24D+57 442438 -0.38227.6m251 0 7.11p 2 362910-- - 0----- 6.7895072 3 C31ip 71507401 ---------..797131D-0 4-508D-0): 16 -0.2177987t A0ommmm ction17 452.128794 -0e224247 77 9 4-p8.5 453 97 45649849 7629 296 209 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 338D-04,41-904899 --3 4- -6.6698142438 -0e22441-909347 0D1.42482_TOL): 1.00D-00e22-35.13220231 3 Cpx 44ect.3D-05,35.168831 -0 7.11 ------6 1.00D-02 35.210273--1 3 C 0p4.58523104 --------35.189140000 7.11-59 -72---- -3------25.7m3313--0y -59 -72--------or 0 1525.65025---0D1.42-59 -72---- -3 0.58-24.1573082 ------ 836 9803348901 Coeff-24.16642231 7.111 2 3629106 -0.2178087t A0ommmm ction17 452.23109 Coefficieeee5eeee+ 0 3 7o3o925347 537---035-20 1py 203 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 3-00e22449.263580000 ----px 44ect.3D-05-49.275086 0 7.11 ------6 1.00D-02 49.1524 ent. 3 C 0p4.58523104 --------49.13807Bfm-Fun5--59 -72---- -3 0.58523.6m73Atom+Fs2 836 9803348901 Coeffi23.616721D-0 7.111 2 362910-- -302 13 573109 --3 4- -6.6698142438 -0e22413 58329------ --82_TOL): 1.00D--0e22413.174249oe 3 C -6-24D+57 442438 -0.38213.175751D--5 C p 2 3629106 -0.2178187t A0ommmm ction17 452o21083 Coefficieeee5eeee+ 0 3 7 50.19957 47 59 2-0 248 on4 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 3-00e224 5.768276 -4 C px 44ect.3D-05i-5.7692 5D-05 C 067.78 2Bfn. Coeffi15.75662---M 619npx 44ec-------- 52754397 m-Fun5--59 -72---- -3 0.585 2.72026tom+Fs2 836 9803348901 Coeffi 2.721281D-0 7.111 2 362910-- -302 51-5652 ---------- -6.6698142438 -0e224 1-566221D-0 7.11182_TOL): 1.00D 0-----21.3.7929 3 C31ip 71507401 ---------1.3.73o9oe1 4-508D-0): 16 -0.2178287t A0ommmm ction17 4547 9748n -0e224247 77 9 4-p8.53304 537---035-203 248 on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 3-92 22o97 3382 p5901577 1D-04, 2o963857 m-Fun5-- 2 36291004 -2oeffi 2.739549oe 3 C - -6.6698142438 6------ 2o7325-40e2 7.11-82_TOL): 1.00D -0.382353929-986.1 7.11- 2 3629177 ------1.217200000 ----p6-24D+57 --- -3 0.585-0.9i603 MFs2 836 9803348901 Coeffi 0.966399----- -- 2 362910-- -302 to594 672 .y 2 -6.6698142438 -0e224 to557384oe0 7.111508D-0): 16 -0.2178387t A0ommmm ction17 452.53917n -0e224247 77 9 4-p8.5 796fficie 1564984ie5308 81248 91 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 33ent.0002o557413--0y -59 -72--------or 0 1502o555963 00D1.42-59 -72---- -10----- 1.275468fm-4 C px 44ect.3D-05i-1.277221 -0 7.11 ------6 1.00D-02 -1.2743Atom+ 619npx 44ec-------- 1.273220000--- --59 -72---- -3 --n60-to70850---------- 2539473 1 5 0.190-0.70918-0---- -- 2539370---- 1-0e2242to542786 -4 C p6-24D+57 442438 -0.3822to5432 40.15 C p 2 3629106 -0.2178487t A0ommmm ction17 452.66741n -0e224247 77 9 4-p8.5 304 2-0 -49----196 109 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 313oe16033.m+46466.-4 C -x 44ect 5D-05,o3om0535 -0 -82_TOL): 1.00D9-0---0-3om02 Func 3 C38 74 345082839 102 3om02337 m-Fun5-- 2539370---- 2ent.00-0.791739 97 83 2539473 1 8D-04,-0.791881D-- 9 4 34461ect 4nt.000to791223+F--17 8 74 345082839 30D-04, to79123r 075 - 2539370---- 1-0e2242to675219oe 3 C -6-24D+57 442438 -0.382 to67435 -0 - 2 3629106 -0.2178587t A0ommmm ction17 452.727424 -0e224247 77 9 4-p8.5 99 -3o925347 380.1992py on79 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 10-----29.726232 m-4 C px 44ect.3D-05-29.736351D--5 C ------6 1.00D-02 29.75169Bfm+O2.en 0p4.58523104 --------29.74631Bfm-Fun5--59 -72---- -3 0.5851to19270 MFs2 836 9803348901 Coeffi10.398540000D1.424 2 36291004 -- 44ect7..73757 -4 C p6-24D+57 442438 -0.38227.876375D-05 C p 2 362910-- --8oeffi 5.918939--------- -6.6698142438 -0e224 5.922849oe0 7.11182_TOL): 16 -0.2178687t A0ommmm ction17 454784533 ------------ -----r---- 0 9D+ 08 8125 47 358 81196 102 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 31Coeffi11-52943F87-4 C px 44ect.3D-05-11-533491D--5 C ------6 1.00D-02 -11-533093 - 0p4.58523104 --------11-53083 m-Fun5--59 -72---- -38D-04,-9.738429 --3 4- -6.6698142438 -0e22469.739 1D-0D1.42482_TOL): 1.00D3ent.0008o5939 -0y -59 -72--------or 0 1538058922---0D1.42-59 -72---- -3 0.585 5.621399 --3 4- 836 9803348901 Coeffi 5.62-739 9 7.111 2 3629106 -0.2178787t A0ommmm ction17 452-90430 Coefficieeee5eeee+ 0 3 7o5-0 1564984ie59-----296 203 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 3-92 -10.294819oe p5901577 1D-04,10.30248-0--Fun5-- 2 36291004 -2oeffi 9o970337 m-3 C - -6.6698142438 6------ 9o9747086.1 7.11-82_TOL): 1.00D--0e224 37 90964 .4 C p6-24D+57 442438 -0.38233 3.765 -0 - 2 362910224 302 3o2 -0272 .y 2 836 9803348901 Coeffi 3o2 6970000D1.424 2 36291004 25D-04, 2.235633--07 83 9 3 7778704 2.2359 5D-0 0 182_TOL): 130 0.1908887t A0ommmm ction17 452.91603n -0e224247 77 9 4-p8.537 3 ----035-29----196 102 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33ent.0002o975385oe0y -59 -72--------or 0 1502o95669------ --716 029330 59-0-0e22421.420189.00-17 318 6455.1 2 --02 21.42037 s 75 ------6 1.00D2-0.382353965364 . p8 px 44ect71D-04,353962063 4----1-716 029330 593-92 21.399242--- p5901577 1D-04, 1o2002182 Fun5-- 2 36291004 -2oeffi 0.9249231 -4 C p -6.6698142438 6------ 0.9230-2oef 7.11182_TOL): 130 0.1908987t A0ommmm ction17 452.928--- -0e224247 77 9 4-p8.5 490fficie 150D5347 5397 4148 on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33ent.0005-9096782 ------59 -72--------or 0 1505.91258C 4D1.42-59 -72---- -10----- 35888872 m-4 C px 44ect.3D-05- 358829200e2 7.11 ------6 1.00D-02 3583486Bfm+O2.en 0p4.58523104 -------- 3588386-0--Fun5--59 -72---- -3 --n60-358098.3D-0y 2 2539473 1 5 0.190-35810741D-0D1.424 2539370---- 13oe16031.968396 0 3 C -x 44ect 5D-05,o1o968365D-05 C p 4 34461ec30 0.1909087t A0ommmm ction17 453.133 10 -0e224247 77 9 4-p8.5359----59 2- 59 9o81992py on3 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33r 0 1506.9282982 ------ 2539473 1 5 0.190-6.929 8Coe1D1.424 2539370---- 1Coeffi 3o099889oe 3 C px 44ect.3D-05- 351m3325D-05 C 067.78 2Bfn. Coeffi 3om95949oe 0p4.58523104 -------- 3o09339-0--Fun5--59 -72---- -3Coeffi 3om486982 ------ -6.6698142438 -0e22463om48914oe0 7.11182_TOL): 1.00D3ent.0002.278980---3 4-59 -72--------or 0 15 2.273109 --y -36 964 B30 0.1909187t A0ommmm ction17 453 318460 -0e224247 77 9 4-p8.531-------- 6.7 1517 4148 on3 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 3302 -45.662863--0y 2 -6.6698142438 -0e22-45.659900000D1.42482_TOL): 1.00D-00e224449-01664 .4 C px 44ect.3D-05-449-06185D-05 C ------6 1.00D-02 -44960075Bfm+O2.en 0p4.58523104 --------449601879 00 7.11-59 -72---- -3----- 32o21748ent.y ------6 -6otor 0 1-32o215219oe D1.42-59 -72---- -3 0.58526.308 1D-0Fs2 836 9803348901 Coeffi26o32042231 7.111 2 3629106 -0.2179287t A0ommmm ction17 453 3.6650 -0e224247 77 9 4-p8.5 6-0 155 3 87 4148 on4 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33 0.585 6-0325 ---------- 836 9803348901 Coeffi-5.96049Coe1D1.424 2 362910-- --8oeffi 3587329---------- -6.6698142438 -0e22463o48-787 0D1.42482_TOL): 1.00Dor 0 15 2.825471 -0 7.11 ------6 Coeffi12o70884231 3 C-59 -72---- -10----- 2o675869oe 3 C px 44ec-------- 2o632927 - 4-59 -72---- -12oeffi 2.340086 0 3 C - -6.6698142438 6------ 2o3583740e2 7.11-82_TOL): 16 -0.2179387t A0ommmm ction17 4535879310 -0e224247 77 9 4-p8.538---------2-0 -8.7 248 on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 310-----51.749334--.4 C px 44ect.3D-05-51.746851D--5 C ------6 1.00D-02 51.60454Bfm+O2.en 0p4.58523104 --------51-585050000--- --59 -72---- -3 0.58522-903560 -0Fs2 836 9803348901 Coeffi22.922277 m- 7.111 2 362910-- -302 13 14361ent.y 2 -6.6698142438 -0e22413 161809oe0 7.11182_TOL): 1.00D--0e22411-565 3 3 C -6-24D+57 442438 -0.38211-56648 0 7.11p 2 3629106 -0.2179487t A0ommmm ction17 453o0D7850 -0e224247 77 9 4-p8.5 929 5564984ie580.1992py on59 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33----- 27 6572 0D-0y -59 -72--------or 0 1527 657169oe D1.42-59 -72---- -1Coeff-15. 10289oe 3 C px 44ect.3D-05-15. 23808D--5 C ------6 1.00D-02 -15.0820 -0.1 0p4.58523104 --------15.10294Bfm-Fun5--59 -72---- -3Coeffi19om455172 .y 2 -6.6698142438 -0e224 9o035949oe0 7.11182_TOL): 1-- -302 25.22775---------- 836 9803348901 Coeffi -0 30553 00D1.42p 2 3629106 -0.2179587t A0ommmm ction17 453.72454- -0e224247 77 9 4-p8.5 87 - 0649849 779 248 102 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33r 0 1514o1594072 .y 2 2539473 1 5 0.19-14.16956-0---- -- 2539370---- 1Coeffi 7o313030 003 C px 44ect.3D-05,67.31869---- 7.11 ------6 1.00D-02 67.3348310. 0p4.58523104 -------- 7.330432 --Fun5--59 -72---- -3Coeffi 7 372999 --3 4- -6.6698142438 -0e224 7 373239 9 7.11182_TOL): 1.00D3ent.0005o35849Coe13 4-59 -72--------or 0 15 5.330810000D1.42-59 -72--6 -0.2179687t A0ommmm ction17 453.790411 -0e224247 77 9 4-p8.531.6ffi35 471 - 07 81196 108 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33r 0 15 2.701740---3 42 2539473 1 5 0.190-2o639169oe D1.424 2539370---- 13oe16032.4891800003 C -x 44ec 102 02.480096 0 44 2539370---- 61D-04, 2o46623---- 7.112 2539473 1 9-0---0o2o459572--- 2539370---- 2ent.00-1.656520---7 83 2539473 1 8D-04,-1.650513+F- 9 4 34461ect 4nt.00-1.646221D-0-17 8 74 345082839 30D-04,-1.65056C 75 - 2539370--6 -0.2179787t A0ommmm ction17 453.867811 -0e224247 77 9 4-p8.5 8---------1-0 6 N 929 196 108 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 3-00e224 5.2778100003 C px 44ect.3D-05,65.280936 0 7.11 ------6 1.00D-02 5.281720 -M 619npx 44ec-------- 52282430000 7.11-59 -72---- -302 02.398793 m+Fs2 836 9803348901 Coeffi 2.396831D-0 7.111 2 362910-- -13oe16031.837912 003 C -x 44ect65D-04, 1.838819oe 7.11-82_TOL): 1.00D9-0---0o1o83505 MO2.en-8 74 345082839 17D-04, 1.8372682 Fun5-- 2539370--6 -0.2179887t A0ommmm ction17 453.872128 -0e224247 77 9 4-p8.5 8-825347 67 527 296 202 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 3-00e22435.71657F87-4 C px 44ect.3D-05-35.726821 -0 7.11 ------6 1.00D-02 35.7486B-0.1 0p4.58523104 --------35.73967Bfm-Fun5--59 -72---- -3 0.58513 818069 --3 4- 836 9803348901 Coeffi13 831759 9 7.111 2 36291004 --oeffi12.358224 .4 C p6-24D+57 442438 -0.38212.361741D-0 7.11p 2 362910-- - 0-----11.39961Bfm+O2.en-1ip 71507401 --------11.3961B82 Fun5--82_TOL): 16 -0.2179987t A0ommmm ction17 453.93456- -0e224247 77 9 4-p8.5-29----97 7 6 N 923 1py 203 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33ent.00499-45403D-0y -59 -72--------or 0 15499607531D-0 7.11-59 -72---- -1Coeff-24.804289oe 3 C px 44ect.3D-05-24.7180900e2 7.11 ------6 1.00D-02 -24.69123 MO2.en-59 -72-7401 --4D-05-24.79228Bfm-Fun5--59 -72---- -1-0e224 8.711564 .4 C p6-24D+57 442438 -0.38208o680192--- 7.11p 2 362910-- - 0----- 8o675599 3 C31ip 71507401 ---------8.701809oe0Fun5--82_TOL): 16 -0.2110087t A0ommmm ction17 453.95918n -0e224247 77 9 4-p8.532-0 3 251 8147 67 2py on59 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33----- 13.36692ent.y ------6 -6otor 0 1513.392939 9 7.11-59 -72---- -3Coeffi10.296471 -0------ -6.6698142438 -0e22-10.270 60000D1.42482_TOL): 1.00D302 25.98904 MFs2 836 9803348901 Coeffi 5.940261D-0 7.111 2 362910-- -102 ,-4.953952oe 3 C px 44ect-02 64.91634-0.1 0p4.5852ct ------- 4988579C, - 4-59 -72--------.3D-05,64.84636---- 7.11 ------6 16 -0.2110187t A0ommmm ction17 453 98433n -0e224247 77 9 4-p8.5o5-0 3 -496ffi35 108 81248 202 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 3302 -443929640---3 42 -6.6698142438 -0e22-443965361D-0 7.11182_TOL): 1.00D-00e2244on50469----4 C px 44ect.3D-05-4on5799 -05 C ------6 1.00D-02 -4108709010. 0p4.58523104 --------410817 3r 0 7.11-59 -72---- -3----- 30.804783D-0y -59 -72--------or 0 1-30.66971------ --716 029330 59-3 0.58525o542325D-0Fs2 836 9803348901 Coeffi25o550 64 0D1.42p 2 3629106 -0.2110287t A0ommmm ction17 454.05087n -0e224247 77 9 4-p8.5 9o8199 - 08 81n. -081992py on6 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz -------- 851m3622 --Fun5--59 -72---------02 68.0471Atom+ 619npx --- 1Coeffi 7o965052 m-4 C px 44ect.3D-05- 7.92423---- 7.11 ------6 1.00D3Coeffi 7 856232 m-3 4- -6.6698142438 -0e224 7 853 582 7.11182_TOL): 1.00Dor 0 15 5.30246------ --716 0293333333333ent.0005o2037 0D-0y -59 -72---- -302 04.5107640e.y 2 836 9803348901 Coeffi 4.48449C 4D1.42p 2 3629106 -0.2110387t A0ommmm ction17 454.071206 -0e224247 77 9 4-p8.5379----035-1564984ie59-8 81248 204 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33 0.58512.50950---------- 836 9803348901 Coeff-12o557381D-0 7.111 2 362910-- -1-0e224 8.852794 .4 C p6-24D+57 442438 -0.38208o83603 0 7.11p 2 362910 3302 7.3276172 .y 2 -6.6698142438 -0e224 73968437 0D1.42482_TOL): 1.00D9Coeffi 7o028199 3 C31ip 71507401 -------- 7 323857 m-Fun5--82_TOL): 1.00D8r 0 1505.38788, - p5901577 1D-04, 5.38077-0--Fun5-- 2 3629106 -0.2110487t A0ommmm ction17 454.088440 -0e224247 77 9 4-p8.538-64984ie 8o925347 36-----296 on4 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33r 0 1505.6 3r072 .y 2 2539473 1 5 0.19i-52611189 9 7.111 2539370---- 130e224-2o954577 3 C -x 44ect 5D-05,o2.95199---- 7.112 2539471.00D9-0---0o2.952199 3 C38 74 345082839 17D-04, 2o95410287-Fun5-- 2539370---- 2ent.0051-52301 --n7 83 2539473 1 8D-04,-1.522 55D-0 0 1 4 34461ect 4nt.00-1.522221 -0-17 8 74 345082839 30D-04, 1-52324C 75 - 2539370--6 -0.21105D-t A0ommmm ction17 454.17839 ------------ -----r---- 0 9D+ 39----0358891 522D 296 20 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33ent.0071.2576482 ------59 -72--------or 0 1571.2144 4 -0 7.11-59 -72---- -1Coeff-35o97 716 -4 C px 44ect.3D-05-36.02185---- 7.11 ------6 1.00D-02 -35o949618 .1 0p4.58523104 --------35.919-t30e2Fun5--59 -72---- -1-0e22-13.965950000 ----p6-24D+57 442438 -0.38213.976513+F- 7.11p 2 362910-- - 0-----11-06078, - 1ip 71507401 --------11. 55892 00 7.11-508D-0): 16 -0.2110687t A0ommmm ction17 454.30657- -0e224247 77 9 4-p8.5 5o8199 -304 307 81196 203 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 313oe16034.8341800003 C -x 44ect 5D-05,o4.8368986.1 7.11-82_TOL): 1.00D9-0---0-4.8464B-0.1 38 74 345082839 17D-04, 4.846940000 7.11 2539370---- 2ent.00-29601589 97 83 2539473 1 8D-04,-2960 711D-- 9 4 34461ect 4nt.000296082 8D-0-17 8 74 345082839 30D-04, 29608-9ent75 - 2539370---- Coeffi 0.597650000D1.424 2 3629111111113 0.585-0.52120231 3un5-- 2 3629106 -0.2110787t A0ommmm ction17 454.35523, -0e224247 77 9 4-p8.534-825347 97 1081992py on6 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 3302 52o21633---------- -6.6698142438 -0e22452o2102282 7.11182_TOL): 1.00D1Coeff-45o791+F8 -4 C px 44ect.3D-05-45o793779oe 7.11 ------6 1.00D-02 45o873 35D-0 3 C 0p4.58523104 --------45o8785231 - 7.11-59 -72---- -3------335831436 ------59 -72--------or 0 1533583319Coe1D1.42-59 -72---- -302 -30.12339Coe13 4- 836 9803348901 Coeff-30.132203 00D1.42p 2 3629106 -0.211B82 t A0ommmm ction17 454.38333, -0e224247 77 9 4-p8.5 5397 497 4.44984ie58041992py on9 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 312oeffi 6.350725D- 3 C - -6.6698142438 6------ 6.353741D--5 C 182_TOL): 1-- -302 25.242 -0oe13 4- 836 9803348901 Coeff 25.24455C 4D1.42p 2 36291062918r 0 1505.2372 -0.1 p5901577 1D-04, 5.237897 m-Fun5-p 2 362910-- - 0----- 3.71802---M 619n 1ip 71507401 -------- 3.721927 - 4-30D3763.5839. 25----- 3.0452600007 83 9 3 7778704 3.0467086.1 0 182_TOL): 130 0.19109 -t A0ommmm ction17 454.44203, -0e224247 77 9 4-p8.5392--------2-----59 4.7 248 on79 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 10-----510803203+F-4 C px 44ect.3D-05-51.822593+F- 7.11 ------6 1.00D-02 51.68635 MO2.en-59 -72-7401 --------51-672 --0--Fun5--59 -72---- -3 0.58526.7309Atom+Fs2 836 9803348901 Coeffi26.734809oe0 7.111 2 362910-- -302 15.368709 -------- -6.6698142438 -0e22415.36968C 4D1.42-82_TOL): 1.00D--0e22413.883109oe 3 C -6-24D+57 442438 -0.38213.820422--- 7.11p 2 36291030 0.1911087t A0ommmm ction17 454.777004 -0e224247 77 9 4-p8.5 455 3 39----03585397 4148 on8 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 33 0.58522-201125D-0Fs2 836 9803348901 Coeff-22-229281D-0 7.111 2 362910-- -302 1208556682 ------ -6.6698142438 -0e22-12o804 --0---- --82_TOL): 1.00D8r 0 1511.30536Bfm+O2.en p5901577 1D-04-11-29219Bfm-Fun5-- 2 36291004 -0----- 9.4263F8 -4 C px 44ect.3D-05- 9.396033+F- 7.11 ------6 1.00D-02 9743581 MO2.en-59 -72-7401 ------- 97 796731 - 7.11-59 -72--30 0.1911187t A0ommmm ction17 454.84768- -0e224247 77 9 4-p8.5-9-0 -8.0-------2-----296 on4 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 3302 15.938022 m-3 4- -6.6698142438 -0e22415.956019oe0 7.11182_TOL): 1.00D-0-----11-66850231 3 Cpx 44ect.3D-05,11-68m73A+F- 7.11 ------6 1.00D-02 11-43942 MO2.en-59 -72-7401 --------11-46051-0--Fun5--59 -72---- -3 0.585-9.272810oe13 4- 836 9803348901 Coeff 29.237496 0 7.111 2 362910-- -3------ 87 74789 --------59 -72--------or 0 15087 8298C 4D1.42-59 -72--30 0.1911287t A0ommmm ction17 454.901303 -0e224247 77 9 4-p8.5392----97 7 6 N 9-6498248 9182C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px -10-----29.519376 -4 C px 44ect.3D-05-29.5445240e2 7.11 ------6 1.00D-02 29.610798 .1 0p4.58523104 --------29.622032 --Fun5--59 -72---- -3 0.5851on86218ent.y - 836 9803348901 Coeffi11o873981D-0 7.111 2 362910-- -302 56.957429 --3 4- -6.6698142438 -0e22456.957936 0D1.42482_TOL): 1.00D--0e224 5.937793 m+4 C p6-24D+57 442438 -0.38205.930331D--5 C 1 2 36291030 0.1911387t A0ommmm ction17 454.95082 -0e224247 77 9 4-p8.5 455 3 29----97 -1041992py on9 C 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 312oeffi10.893189 93 C - -6.6698142438 6------10.9012600005 C 182_TOL): 1-- --92 -10.4922 ent. 3 C p5901577 1D-04,10.47309A m-Fun5-- 2 36291004 -------- 3.688562 - 4-30D3763.555555559Coeffi 3.663788 .1 -30D3763.5839. 25----- 3.576777 m- p8 3 9 3 7778704 3 5816--0-- 0 182_TOL): 139. 238704 3 024644 . p8 px 44ect71D-04,o3om0621 --n 9-59 -72--30 0.1911487t A0ommmm ction17 454.984460 -0e224247 77 9 4-p8.5367 204 2-9 296 8n9 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px -3----- 20.419B40---3 4-59 -72--------or 0 1520.40055---0D1.42-59 -72---- --0-----11-990929oe 3 C px 44ect.3D-05-11-977162--- 7.11 ------6 1.00D-02 -11-9429610. 0p4.58523104 --------11-88898A m-Fun5- ------6 1.00D5-0---0-4.40527-0---- --82_TOL): 3Coeffi14.373o91 -0------ -6.6698139. 238704 2.720------ p8 px 44ec-0-0e224 2.72999231 8 9-59 -72--30 0.19115D-t A0ommmm ction17 455.823439 -0e224247 77 9 4-p8.538-0fficie 157 1081992py 71 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 3238704 1-9352682 p8 px 44ect71D-04,o1-935432 ------1-716 029330 59-0-0e22421-938959.00-17 318 6455.1 2 --02 21.93814---75 ------6 1.00D 0----- 1-90718ent. 3 C31ip 71507401 ---------1.9-0-27 - 4-30D3763.5839. ------1.8663 3 3 C -6-24D+57 442438 -0.382 108631286.1 7.11- 2 362910-- - ent.00-1.617413--03 C px 44ect58nt.00-1.617371 -0 7.11 ------6 x 44ecttttttDFT Final Beta Molecular Orbital Analysis x 44ectttttt-----------------------------------------16 -0.2171087t A1ommmm ction17 4 150147579 49397777777777779 4-p8.5 490 6 N 9251992py3674 6py 3n6 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 3 9nt.0000.498418 .1 0p4.58523104 53nt.0000.491211D--5 C -716 029330 59-05nt.0000.491870000 7.11-59 -72----------0e224 to4877600003 C px -3----- to43350 -0y -59 -72--------or 0 15 to43178, -D1.42-59 -72---- --02 60o2 -23ent. 3 C 0p4.58523104 -0----- 0o2 2620000 ----px --- -.3D-05- 0o2 363A+F- 7.11 ------6 104 -------- 0o2 071A m-Fun5- ------6 16 -0.2171187t A1ommmm ction17 4 9.097121 -0e224247 77 9 4-p8.532-3 -8.0------ 50.1996py 602 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 33-------1.728--9 --------59 -72--------or 0 1501.72746------ --716 02933004 -0----- 0.8995101 -4 C px 44ect.3D-05- 0.900308D--5 C ------6 1.00D-02 - 0.8982 ent. 3 C 0p4.58523104 -------- 0.89804r 0 7.11-59 -72---- -1-0e2242to2948900003 C -6-24D+57 442438 -0.3820to295072 .1 7.11- 2 362910-- -190e2242to277194 . p8 px 44ect710e2242to277176 - 9-59 -72--30 0.19 1287t A1ommmm ction17 4 9.017193 -0e224247 77 9 4-p8.53923 97 5-9 5,534-82536py 6082C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px -1r 0 15 to339623870 p8 px 44ect710e2242to339302 ------1-716 029330 59797872242to338376 --17 318 6455.1 2 ---0.3820to33821Coe75 ------6 1.00D302 to30937231 3un5-- -6.6698142438 -0e224 to309294oe0 7.11182_TOL): 1.00D1Coeffi to2724 ent.4 C px 44ect.3D-05- 0.272 8Coe15 C ------6 1.00D-02 - 0.269253nt.O2.en-59 -72-7401 ------- 0.269556 0 4-59 -72--30 0.19 1387t A1ommmm ction17 4 8n983104 -0e224247 77 9 4-p8.5 458 3 290 3 -4992536py 7 3 C 84 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 1Coeffi to5 0720000 ----px 44ect.3D-05- 0.5312600005 C ------6 1.00D-02 to5 0333+F1 3 C 0p4.58523104 -------- 0.53055-0--Fun5--59 -72---- -1r 0 15 to348931 70 p8 px 44ect710e2242to349541D-- 9-716 029330 5979787224 to350607 --17 318 6455.1 2 ---0.3822to350178oe75 ------6 1.00D3787224 to259372 m-3 4- 836 9803348901 Coeffi to25946-0---- -- 2 3629106 -0.2171487t A1ommmm ction17 4 8n95778- -0e224247 77 9 4-p8.5-304 258 3 496ffi6py 71 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 31r 0 15 to376053870 p8 px 44ect710e224 to375755D-0 0 -716 029330 59797872242to375805D-0-17 318 6455.1 2 ---0.3822to37653r 075 -716 029330 597 787224 to2--9100003 C - 836 9803348901 90e2242to21175---- 7.11- 2 362910-- -8ent.00-0.-91999 -- 3 C31ip 71507401 --2oeffi 0.192 27 - 4-30D3763.5839. 33oeffi 0.19019Bfm-3 4- 836 9803348901 4ent.00-0.-90013 00D1.42p 2 3629106 -0.21 15D-t A1ommmm ction17 4 8n068818 -0e224247 77 9 4-p8.5 3-9 5,5367 67 36-----696 206 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 33-------1.49383----------59 -72--------or 0 1501.493596 0 7.11-716 02933004 -0----- 0.76719Coe1 ----px 44ect.3D-05- 0.76748-0--5 C ------6 1.00D-02 - 0.765030, MO2.en-59 -72- 0 1501------- 0.766131D-0 4 ------6 1.00D33D-05- 0.41287----------59 -72--------o5D-05- 0.41286-0---- --59 -72---- -1-0e2242to25469Coe1 -----6-24D+57 442438 -0.3820to254759 9 7.11p 2 3629106 -0.21716D-t A1ommmm ction17 4 7 350353 -0e224247 77 9 4-p8.505.3 5,53676 5,5367----696 2082C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px -32oeffi 0.3308482 ------59 -72--------o5D-05- 0.330859 9 7.11 ------6 1.00D302 to2440572 .y 2 -6.6698142438 -0e224 to24404C 4D1.42-82_TOL): 1.00D-Coeffi to1869200003 C px 44ect.3D-05,6to18701 0 7.11 ------6 1.00D-02 - 0.10352tom+ 619npx 44ec-------- to183452 --Fun5--59 -72---- - 3oeffi 0.1596100003 C -6-24D+57 442438 55oeffi 0.159611D-0 7.11p 2 3629106 -0.21717D-t A1ommmm ction17 4 5.843900 -0e224247 77 9 4-p8.538- 59 155 3673---696 2052C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px --Coeffi 1.15035----4 C px 44ect.3D-055392--0616 0 7.11 ------6 1.00D-02 92-4960ent. 3 C 0p4.58523104 -------- 92-4926r 0 7.11-59 -72---- -3787224 to579713 m-3 4- 836 9803348901 Coeffi to579937 0D1.424 2 362910-- -302 50.33458ent.y - -6.6698142438 -0e22450.3348282 7.11182_TOL): 1.00D1-0e22450.2838700003 C -6-24D+57 442438 -0.3820to2839 ---- 7.11- 2 3629106 -0.21718D-t A1ommmm ction17 4 5.04C831 -0e224247 77 9 4-p8.5-49----67 47 59 3675---696 202 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 33-------to35313Coe13 4-59 -72--------or 0 15-to352866 0 7.11-716 02933004 30----- 0o285642 m-3 4- -6.6698142438 4-0.3820to28562------ --82_TOL): 1.00D-0----- 0o187622 --3 C px 44ect.3D-05,6to187731D--5 C ------6 1.00D-02 - 0.10650-0.1 0p4.58523104 -------- 0.10614Bfm-Fun5--59 -72---- -2r 0 15-to162395D-0Fs2 836 9803348901 43D-05,6to162403D-0D1.42p 2 3629106 -0.21 19D-t A1ommmm ction17 4 49997148 -0e224247 77 9 4-p8.5 104 2-0 -673---696 209 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px - -------to251933--03 C px 44ect58nt.00-to2519800e2 7.11 ------6 1.00D------- 0o249897 m- 0p4.58523104 --0----- 0o24986Bfm-Fun5--59 -72---- -2r 0 152to21663ent.y - 836 9803348901 42oeffi 0.21667------ -- 2 362910-- - 3oeffi 0.16803Coe1 -----6-24D+57 442438 55D-05- 0.16806---- 7.11- 2 362910-- -83D-05,6to159611D-0 3 C31ip 71507401 -08nt.00-to15958-0--Fun5--82_TOL): 16 -0.2172087t A1ommmm ction17 4 3.78-08- -0e224247 77 9 4-p8.5-49----67 496ffi59 367.1996py 4n4 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px -3-0e22450.204301 -0------ 2539473 1 440e22450.204299----- -- 2539370---- 5oeffi 0.168301 -03 C -x 44ect57oeffi 0.168299--- 7.11-82_TOL): 1.00D83oeffi 0.168320 -M 619n 8 74 345082839 09oeffi 0.16831287-Fun5-- 2539370---- 35oeffi 0.155 672 .y 2 2539473 1 48oeffi 0.155 66 0D1.424 2539370--6 -0.2172187t A1ommmm ction17 4 3.301881 -0e224247 77 9 4-p8.5-49 3 0 6 N 3992536py on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 319oeffi 0.296929 97 8px 44ect710e224 to296742 ------1-716 029330 5979787224 to296553 00-17 318 6455.1 2 ---0.3820to2969440e75 ------6 1.00D 5D-05- 0.194917 --17 31ip 71507401 -210e224 to19516 s 75 -82_TOL): 1.00D ent.00-0.-0651Coe1 ----px 44ect502 - 0.106399--- 7.11 ------6 1.00D------- 0o10616-0.1 0p4.58523104 --0----- 0o1864B-0.1 4-59 -72--30 0.19 2287t A1ommmm ction17 4 3o296558 -0e224247 77 9 4-p8.559-----59 779 5 522D 6py 604 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px - 5oeffi 0.19150231 3 C-x 44ect57oeffi-0.-91489--- 7.11-82_TOL): 1.00D83oeffi-0.-9149-0.1 38 74 345082839 09oeffi 0.191479 00 7.11- 2539370---- 9oeffi 0.15991Coe1 -----x 44ect18oeffi 0.16031287-7 83 253947--- -.-0e224 to15990---- 7.112 2539473 1 70----- 0o1603 0D-0 9 4 34461ect 78787224 to159910 -M 619n 8 74 345082839 79687--- 0o1602------17 8 74 3450-30 0.19 2387t A1ommmm ction17 4 3.96608 -0e224247 77 9 4-p8.5 453 97 0649849 7422D 6py on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 319oeffi 0.3133740e2 p8 px 44ect710e2242to313C240e2 0 -716 029330 59797872242to31+F83 00-17 318 6455.1 2 ---0.3820to3098430e75 ------6 1.00D--0.3820to21025---- p8 px 44ect71D-04,3to210487872----1-716 029330 59-0-0e22420.207942 ---17 318 6455.1 2 --02 50.2078on1775 ------6 1.00D160e22420.201892 007 836-24D+57 442438 02 to202 09oef6 836-24D+57 -30 0.19 2487t A1ommmm ction17 4 3.956681 -0e224247 77 9 4-p8.5-7564984ie5455 33992536py on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 39787224 to2927086.1-17 318 6455.1 2 ---0.3822to292571D-75 ------6 1.00D19oeffi 0.288881 70 p8 px 44ect710e2242to288770D-0 9-716 02933004 -0----- 0.21933Coe1 ----px 44ect.3D-05-0to219411D-0 7.11 ------6 1.00D-02 - 0.21810287-O2.en-59 -72-7401 ------- 0.21805-0--Fun5--59 -72---- -0-0e224 to200403D-0-17 318 6455.1 2 --02 2to200 27 75 ------6 130 0.19 25D-t A1ommmm ction17 4 3.396253 -0e224247 77 9 4-p8.5 6.7 69 5 47----696 on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 319oeffi 0.3118482 p8 px 44ect710e224 to311739 9 0 -716 029330 59797872242to3119200e2-17 318 6455.1 2 ---0.3822to31189 s 75 ------6 1.00D2-0.382 to247047 m- p8 px 44ect71D-04, to2469800e2----1-716 029330 59-0-0e22420.247103D-0-17 318 6455.1 2 --02 2to247078oe75 ------6 1.00D160e22420.20805 --n7 836-24D+57 442438 02 50.207990D-0 9 6-24D+57 -30 0.19 26D-t A1ommmm ction17 4 3. 10763 -0e224247 77 9 4-p8.505.3 -8.0------ 4992536py 7 2 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 3 ------ to187089 93 C - -6.6698142438 56----- to18716-0.1 7.11-82_TOL): 1.00D-7oeffi 0.176630---7 83 -6.6698142438 69oeffi 0.176709oef6 8382_TOL): 1.00D9------ 0o1748------17 p5901577 20----- 0o1748240e75 - 2 362910-- - 8oeffi 0.162557 -4 C p -6.6698142438 60oeffi 0.162622--- 7.11p82_TOL): 16 -0.21727D-t A1ommmm ction17 4 3.01292n -0e224247 77 9 4-p8.5o904 57 -10419949 367.1996py 7n3 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 3 5oeffi 0.1882 0D-0 3 C-x 44ect57oeffi-0.-882200e2 7.11-82_TOL): 1.00D83oeffi 0.188242--- 8 74 345082839 09oeffi-0.-88228oef 7.11- 2539370---- 18oeffi 0.183080---7 83 2539473 1 70----- 0o183097872----1-82_TOL): 1.00D96oeffi 0.1830900e2-17 8 74 345082839 22----- 0o183072 m75 - 2539370---- 9oeffi 0.1608500003 C -x 44ect -0e224 to1608 0 7.11p8 74 3450-30 0.19 28D-t A1ommmm ction17 4 2.994178 -0e224247 77 9 4-p8.55453 97 3.7 3.7 6py 7n7 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 3-7oeffi 0.1841240e2 p8 3 -6.6698142438 69oeffi 0.183902 ------1182_TOL): 1-- --1oeffi 0.18435ent. 3 C p5901577 07oeffi 0.184299---Fun5-- 2 36291004 ------ to168736 0 3 C - -6.6698142438 56----- to1685200e2 7.11-82_TOL): 1-- --5oeffi 0.167038 .1 - p5901577 1oeffi 0.167021D-0 44 2 36291004 21oeffi 0.15717---- p8 3 9 3 773oeffi 0.157381D-0 0 182_TOL): 130 0.19029D-t A1ommmm ction17 4 2o978101 -0e224247 77 9 4-p8.5 7---------1-----97 -57.1996py 7n2 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 39------ to1848430e--17 p5901577 20----- 0o185 09oe75 - 2 362910-- --7oeffi 0.117-382 p8 3 -6.6698142438 69oeffi to15773A+F- 0 182_TOL): 130 0.1903087t A1ommmm ction17 4 2o941422 -0e224247 77 9 4-p8.5 457D--59 2-0------ 4981996py 7n4 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px - 5oeffi 0.19m062 -03 C -x 44ect57oeffi 0.19m0586.1 7.11-82_TOL): 1.00D83oeffi-0.-90029 -- 3 C38 74 345082839 09oeffi-0.-9m06Bfm-Fun5-- 2539370---- 18oeffi 0.18627---- p8 3 2539473 1 70----- 0.18627-0-- 0 182_TOL): 1.00D96oeffi 0o1862100e2-17 8 74 345082839 22----- 0o186238 m75 - 2539370---- 9oeffi 0.1598800003 C -x 44ect22oeffi 0.160643870 p8 p8 74 3450-30 0.19 3187t A1ommmm ction17 4 2.847528 -0e224247 77 9 4-p8.5 471 -39----035-4.7 6py 7n82C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px --7oeffi 0.19854---- p8 3 9 3 769oeffi to198611D-0 0 182_TOL): 1OL): ------ to17966Coe1 ----- -6.6698142438 56----- 0o17972-0.1 7.11-82_TOL): 1.00D8-0e224 to178799 3 C3 p5901577 07oeffi 0.17876-0--Fun5-4 2 36291004 21oeffi 0.17167---- p8 3 9 3 773oeffi to171729oef6 8382_TOL): 1.00D 8oeffi 0.1656782 4 C p -6.6698142438 60oeffi to165739--- 7.11-82_TOL): 130 0.1903287t A1ommmm ction17 4 1.820940 -0e224247 77 9 4-p8.531-6ffi59 67 59 367.1996py 506 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 331D-04, to291763 m-3 4- 2539473 1 48oeffi 0.291750000D1.424 2539370---- 3-0e224 to2552172 .y 2 2539473 1 440e224 to255214000D1.424 2539370---- 102 - 0.1763340e2 p8 3 2539473 1 70----- 0o176329 -- 0 182_TOL): 1.00D96oeffi 0o176369.00-17 8 74 345082839 22----- 0o17-381 m75 - 2539370---- 22----- 0o1730572 . p8 3 2539473 1 74----- 0o173052 ------118 74 3450-30 0.19 3387t A1ommmm ction17 4 10443273 C 49397777777777779 4-p8.5 457D--15 108 8117 ction48 912 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 248oeffi 0.530218172087 318 6455.1 2 -96oeffi 0o503518171----1-716 029330 59222oeffi 0.474685 1027 318 6455.1 2 -44----- 0o4615or 01 p8 px -30 0.19 3487t A1ommmm ction17 4 10443271 C 49397777777777779 4-p8.5 929 196392----17 ction48 912 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 222----- 0o5302B-0.1027 318 6455.1 2 -44----- 0o503460oe1 p8 px - 248oeffi 0.483623872087 318 6455.1 2 -96oeffi 0o452052 -1----1-716 02933030 0.19 35D-t A1ommmm ction17 4 10443243 C 49397777777777779 4-p8.5 4-----2967422D 37 ction48 912 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 -96oeffi 0o5 3r06 -1----1-716 02933.1 2 -44----- 0o50 093oe1 p8 px - 222oeffi 0.477080--1027 318 6455.1 2 248oeffi 0o4789 ---2087 318 6455030 0.19 36D-t A1ommmm ction17 4 10443232 C 49397777777777779 4-p8.5 222D 296-2081992py ction48 912 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 -44----- 0o50486C 7 p8 px 44ec-96oeffi 0.5m0502311----1-716 029330 59222oeffi 0.488301 -1027 318 6455.1 2 248oeffi 0.477589 2087 318 6455030 0.19 37D-t A1ommmm ction17 4 1om3989 C 49397777777777779 4-p8.5 8.7 -1-----97 ction48 5., -0e224 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 -57oeffi 0.6987181713 4-59 -72-------170----- 0o697011D-1D1.42-59 -72--6 -0.21738D-t A1ommmm ction17 4 1om39849 C 49397777777777779 4-p8.5 8o925347 31-----97 ction48 5., -0e224 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 -57oeffi 0.697211D-13 4-59 -72-------170----- 0.698919oe1D1.42-59 -72-----16----- to459607 13 4-59 -72-------179---- to459680001D1.42-59 -72-----140----- 0o2 8881 71 ----px 44ec199 -- 0o2 8799--1 7.11 ------6 1.002102 - 0.2 82 ent1O2.en-59 -72-7401 244----- 0o2 8605D-1 4-59 -72--30 0.19 39D-t A1ommmm ction17 4 1om333679 49397777777777779 4-p8.5-304 29 6771992py ction48 3n6 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 231D-04,3to509999 1 4-59 -72- 44ec13-0e224 to50---4 71 ----px 209oeffi 0.483489--1O2.en-59 -72-7401 183oeffi-0.477311--1 7.11 ------6 1.002102 - 0.42090ent1O2.en-59 -72-7401 244----- 0.420685 1Fun5--59 -72---- -40----- 0o417660 71 ----px 44ec199 -- 0.419B-4 715 C -716 029330 59-602 2to206960 71y - 836 9803348901180----- 0o205436 1D1.42p 2 3629106 -0.21 4087t A1ommmm ction17 4 15033361 C 49397777777777779 4-p8.5 422D 296-67 2py ction48 3n6 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 183oeffi 0.5044300015 C -716 029337401 209oeffi-0.506848oe1O2.en-59 -72- 231D-04,3to484063 m1 4-59 -72- 44ec13-0e224 to476838 m7 ----px 6 -0.21 4187t A1ommmm ction17 4 15033326 C 49397777777777779 4-p8.5 92 2py 82----97 ction48 3n6 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 13-0e224 to500131D-1 ----px 44ec183oeffi-0.493 1oe1 7.11 ------6 1.00209oeffi-0.488299 1O2.en-59 -72-7401 231D-04, to490074--1Fun5--59 -72---- - 02 50.232881 713 4- -6.66981424381-1oeffi 0.232449oe1D1.42382_TOL): 1.00140----- 0o214601 71 ----px 44ec199 -- 0.212726D-1 7.11 ------6 1.00244----- 0o2078240e7 4-59 -72- 44ec218oeffi 0.205779 1O2.en-59 -72- 6 -0.21 4287t A1ommmm ction17 4 1.033391 C 49397777777777779 4-p8.5 422D 6 N 923 2py ction48 3n6 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 183oeffi 0.496779oe15 C -716 029337401 13-0e224 to493532871 ----px 209oeffi 0.493 5 1O2.en-59 -72-7401 231D-04, to487509oe7Fun5--59 -72---- - ----- to415774 13 4-59 -72-------179---- to414216 1D1.42 ------6 1.002102 - 0.22492ent1O2.en-59 -72-7401 140----- 0o223225D-1 ----px 199 -- 0o2243280015 C -716 029337401 244----- 0o221930D-1 4-59 -72--30 0.19 4387t A1ommmm ction17 4 10105993 C 684 9 4-p8.5 928---035-4.7 47 ction48 5.6 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 1 ----- 1o875679oe13 4-59 -72-------179---- 1o875056 1D1.42 ------6 1.00140----- 0o975804 71 ----px ---- 199 -- 0o976614 715 C -716 029330 592102 - 0.974376 1O2.en-59 -72-7401 244----- 0o974321oe1Fun5--59 -72---- -410e2242to319706 71 ----- 836 980334890119-0.3820to319889oe15 C 4 2 36291004 220----- 0o288445 1O2.en- -6.669814243824-------to288469 1 4-82_TOL): 130 0.1904487t A1ommmm ction17 4 10093586 C 684 9 4-p8.5 920 6 N 2-64984ie ction48 6082C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 1or 0 15-to34267---7 p8 px 44ec20-0e22420.342407 1----1-716 029330 59227872242to343002311027 318 6455.1 2 253nt.0000.343308D-2087 318 64550 - - 02 to304531 713 4- -6.66981424381-1oeffi to304471D-1D1.42382_TOL): 1.00140------to266601 71 ----px 44ec199 -- 0.2664200015 C -716 029331.002102 - 0.266409--1O2.en-59 -72-7401 244----- 0.266605D-1 4-59 -72--30 0.19 45D-t A1ommmm ction17 4 10089384 C 684 9 4-p8.5 455 3 290---97 ction48 7 3 C 84 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 140------to51056C 7 ----px 44ec199 -- 0.511031D-15 C -716 029331.002102 - to50869Coe1O2.en-59 -72-7401 244----- 0o508856 1Fun5--59 -72---- -4r 0 15-to357227877 p8 px 44ec20-0e22420.357788171----1-716 029330 5922787224 to356 --0-1027 318 6455.1 2 253nt.0020.356485 2087 318 64550 - - 787224 to24864---7y - 836 9803348901180----- to248719oe1D1.42p 2 3629106 -0.21 46D-t A1ommmm ction17 4 10086804 C 684 9 4-p8.5 39----03582 7 6 N ction48 7 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 -4r 0 15-to38413-0e7 p8 px 44ec20-0e224-to383831 1----1-716 029330 59227872242to383580--1027 318 6455.1 2 253nt.0020.384295 2087 318 64550 - -3787224 to220820 71 ----- 836 980334890118r 0 152to220651oe1 7.114 2 36291004 2160e22420.200014 1O2.en- -6.6698142438249 -- 0.200343 m1 4382_TOL): 1.001 -0.3820to194994--7y - 836 980334890117ent.00-0.-94811D-1D1.42p 2 3629106 -0.21 47D-t A1ommmm ction17 4 1om25776 C 684 9 4-p8.5 5-0fficie 1-----59 ction48 3n2 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 - ----- 1o245531D-13 4-59 -72-------179---- 1o245389 1D1.42 ------6 1.00140----- 0o638984 71 ----px ---- 199 -- 0o638437 15 C -716 029331.002102 - 0.637114 1O2.en-59 -72-7401 244----- 0o637398 .7Fun5--59 -72---- - 3D-05- 0.4379481713 4-59 -72-------175D-05- 0.437931D-1D1.42 ------6 1.0014-0e22420.21185 --1 ----- 836 980334890119-0.3820to211883oe1 7.114 2 3629106 -0.21 48D-t A1ommmm ction17 4 9o223260 -0e224247 77 9 4-p8.505.3 5,53674---59 ction48 2082C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 1.3D-05-0to389231D-13 4-59 -72-------175D-05- 0.389246 1D1.42 ------6 1.001 02 to222 4nt13 4- -6.66981424381-1oeffi to222080001D1.42382_TOL): 1.00140------to165225D-1 ----px 348901193D-05,6to165321D-15 C -716 029331.002102 -6to1619-5 1O2.en-59 -72-7401 244----- 0.161853 m1 4-59 -72-0 - -33oeffi 0.15853r 07 ----- 836 9803348901185oeffi 0.158543oe1 7.114 2 3629106 -0.21 49D-t A1ommmm ction17 4 7.95366, -0e224247 77 9 4-p8.538-0fficie 1-44984ie ction48 2n4 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 2908 0270 7 C px 140------92--0606 71 ----px 348901193D-05,692--0869--1 7.11 ------6 1.002102 - 92-49796 1O2.en-59 -72-7401 244----- 92-49464--1Fun5--59 -72---- - 787224 to586033+F7y - 836 9803348901180----- to586264--1-- -- 2 362910-- - 02 50.338185oe13 4- -6.66981424381-1oeffi 0.338431001D1.42382_TOL): 1.0014-0e22450.284821 07 ----- 836 980334890119-0.3820to284883oe1 7.114 2 3629106 -0.21 5087t A1ommmm ction17 4 7.218283 -0e224247 77 9 4-p8.5 373---696 4-----59 ction48 2n3 C 84 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 1 ----- to419021 713 4-59 -72-------179---- to418756 1D1.42 ------6 1.001 0----- 0o299029 -13 4- -6.6698142438173oeffi 0.2990100e1D1.42382_TOL): 1.00140----- 0o21737C 7 ----px 44ec199 -- 0.2174900015 C -716 029331.002102 - 0.216748 1O2.en-59 -72-7401 244----- 0o21635---1Fun5--59 -72---- -59oeffi 0.171595--7y - 836 9803348901172----- 0o171603D-1D1.42p 2 3629106 -0.21 5187t A1ommmm ction17 4 7 378716 -0e224247 77 9 4-p8.5 104 1o925347 ction48 2n7 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 1 90e2242to228471D-1y - 836 9803348901172----- to228511D-1D1.42p 2 36291090113-------to22502---1 ----px 44ec188------to2250600015 C -716 029331.00214----- 0o22436 s 7O2.en-59 -72-7401 240----- 0o224329oe7Fun5--59 -72---- -33oeffi 0.168656 71 ----- 836 9803348901185D-05- 0.168684 715 C 4 2 36291004 213D-05,6to160299--1O2.en- -6.66981424382302 50.160266 1Fun5--82_TOL): 130 0.1905287t A1ommmm ction17 4 5o874882 -0e224247 77 9 4-p8.5 273---696 3.9---59 ction48 3n7 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 16-0e22450.249069 -13 4-8 74 345082839 740e22450.249067D-1D1.42p 2539370---- 165oeffi 0.193953 m13 4-8 74 345082839 78oeffi 0.193953 m1D1.42p 2539370---- 135oeffi 0.155971 07 -----8 74 345082839 87oeffi 0.1559680015 C p 2539370---- 211D--fi 0.15601Coe1O2.en-8 74 345082839 239D--fi 0.156019 1 4-8 74 3450-30 0.19 5387t A1ommmm ction17 4 5.239620 -0e224247 77 9 4-p8.537-9 5,538-6ffi59 ction48 602 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 -35oeffi 0.191 66 7 -----8 74 345082839 87oeffi-0.-910540015 C p 2539370---- 211D--fi-0.-91 740e1O2.en-8 74 345082839 239D--fi 0.191 56 1Fun5-p 2539370---- 148oeffi 0.161800oe1 p8 -8 74 345082839 200oeffi to161790oe1 0 182_TOL): 1.0022687--- 0o161897 m1-17 8 74 345082839 252oeffi 0.16 879 2087 p 2539370---- 139D--fi 0.155769 7 -----8 74 345082839 9-0e224 to1557600015 C p 2539370--30 0.19 5487t A1ommmm ction17 4 5.128689 -0e224247 77 9 4-p8.533.7 290---97 ction48 1 ctio0e224 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 2908 2333 8 N pz 30 -4r 0 15-to302583oe1 p8 px 44ec20-0e224-to302-11D-1----1-716 029330 5922787224 to302790oe1027 318 6455.1 2 253nt.0000.303109oe2087 318 64550 - -3ent.00-0.-98531D-1 ----px 44ec188------0.-98421D-15 C -716 029331.00214------0.-98371 -7O2.en-59 -72-7401 225------0.-9801 0 1-17 31ip 71501.00240------0.-9861Coe1 4-59 -72- 44ec2 -0e22450.-98247D-25 -82_TOL): 130 0.19 55D-t A1ommmm ction17 4 5.087500 -0e224247 77 9 4-p8.585397 437 31-----97 ction48 on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 227872242to329887oe1027 318 6455.1 2 253nt.0000.329642 m2087 318 64550 - -4r 0 15-to325988oe1 p8 px 44ec20-0e2242to326333+F1----1-716 029330 591460e22420.203842oe1 p8 - 836 98033489011902 to20404r 01 9 6-24D+57 - 225-----50.-970310 1-17 31ip 7150.1 2 25-0e22450.-96905D-25 -82_TOL): 1 2 23-0e224 to193470oe1027 318 6455.1 2 257oeffi 0.193342 m2087 318 6455030 0.19 56D-t A1ommmm ction17 4 5.081800 -0e224247 77 9 4-p8.537.7 428---035 ction48 on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. 0.223221 1 C pz 140------to333971 07 ----px 44ec199 -- 0.3340572 15 C -716 029331.002102 - to333962 1O2.en-59 -72-7401 244----- 0o333859 1Fun5--59 -72---- -4r 0 15 to30687---1 p8 px 44ec20-0e224-to306750001----1-716 029330 59227872242to303072 m7027 318 6455.1 2 253nt.0000.302929oe2087 318 64550 - -4-------to204321oe1 44ec20-0e2242to326333+F1----1o925347 651055- 0o1effi-0.-88889.21 49D-t A1ommmm ction17 4 7.9724247 7724247 77 9 4-p8.537.7 428---035 ction48 on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. .0000.329642 --Fun5--59 -72---- -4r 0 15 to30687-2947p8 px 44ec20-0e22420.34243 m-1----1-716 029330 59227872242to3434243 m427 318 6455.1 2 253n242to303070e29027 318 6455.1 2 -4r 0 152to303070e28-1-- px 44ec20-0e22450.-960e27 4 -82_TOL): 1 2 23-0e224 to19-960e27O2.e 318 6455.1 2 253nt.0000.437931D37087 318 64550 - -4-------to204321400604ec20-0e2242to326333+F1----1o9211883oe1 7.114 2 362910429oe88819029D-t A1ommmm ction17 4 2o978763 -0e98101 -0e 9 4-p8.5 39----03582 7 6 N ction48 7 3684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 -04, to4900m42315 C -716 -72---- - 02 50.232881m425 4- -6.6698142438173o3----0.-98489.12087 p 25 -72---- - 02 --- 0.186272 1----- 836 6698142438173oeffi 0.299184521D1.42382_TOL): 1.00140----- 0o212333 55----px 44ec199 -- 0.2333 2 m2087 -716 029331.002102 - to3339600e262.en-59 -72-7401 244--i 0.1882 0D0472087 3185 -72---- - 02 9i 0.188242-0 1---3 -6.6698142438 69oeffi to558543oe1 7.114 2 3629102249060.19 26D-t A1ommmm ction17 4 3. 81422 -0e224247 e 9 4-p8.5 904 57 -10419949 367.1996py 7n3 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684D--fi 0.191 9120 N pz 539370---- 148oeffi 0.1618009122p8 px 345082839 200oeffi to1 740e122.en-59 TOL): 1.0022687--- 0o16-9105400 N 8 74 345082839 252oe 2908 2333 42 4-59 30 -35oeffi 0.191 6689oe----- 836 345082839 87oeffi 0.15598-4 75 C p 2539370---- 211D--fi-0.-91 66897O2.en-59 345082839 252oeffi 0.16 862s 75 7 p 2539370---- 139D--fi 0.15576962s6-----8 74 345082839 69oeffi to684883oe1 7.114 2 3629102246550.21 15D-t A1ommmm ction17 4 8ne2242473 49392247 e 9 4-p8.5 8-0fficie 1-44984ie ction48 2n4 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 1168422-6to1619-5911 ----pz 30 39---25i 0.161800913 4-59 9803348901172-4i 0.155971 858 N pz 5 -72---- - 02 9i 0.188242587y 3 9 3 773o3----0.5971 19 1Fun5--595 -72---- - 02 --- 0.186251D-0 0-- 836 6698142438 69oeffi to671603D-1D1.42p 2 3629102244450.21 5187t A1ommmm ction17 4 7 3724247 786804 C 68 9 4-p8.5 273---696 3.9---59 ction48 3n7 C 684 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 4i 0.155971870-17 pz 5 -72---- - 02 9i 0.185971879 p8 px 7150.1 2 25-0fi 0.1670381O2 1---11-82_TOL): 1.00D8-0e23i 0.15597185402.en-59 9803348901185D- 2908 2333727 ----11-82_TOL): 1.00D8-0e2effi 0.338-- p01.en-59 9803348901185o3----0.5971707 ----5--595 -72---- - 02 --- 0.5971701-17 - 836 6698142438173o--50.-970315 -- N pz 5 -72---- - 02 20 N .-970315 -91---3 -6.6698142438 69oeffi to660266 1Fun5--82_TOL): 12242620.19 5487t A1ommmm ction17 4 5. 1 9 292247 e 9 4-p8.5 8-0fficie 1-44984ie ction48 2n4 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684D--fi 0.191 94oe75 pz 539370---- 148oeffi 0.16191 94oep8 px 345082839 200oeffi to161794o 1----1-71 TOL): 1.0022687--- 0o16-91054035N 8 74 345082839 252oe 2908 233301 -1D1.42p 2539370---- 135oeffi 0.155971586.0 0-- 836 345082839 87oeffi-0.-910899715 C -71539370---- 211D--fi-0.-91 6658602.en-59 345082839 252o-- 0o161897 ent.5 pz 539370---- 148oeff4 0o161897 en148 px 345082839 69oeffi to656019 1 4-8 74 3450-433 0.19 55D-t A1ommmm ction17 4 5.0424247 77 101 -0e 9 4-p8.5 5.3 5,53674---59 ction48 2082C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 4i 0.1559720287-7 pz 5 -72---- - 02 9i 0.1882420288 3 9 3 773o3----0.5971812-1--- p 25 -72---- - 02 --- 0.1862713387 - 836 66981424381730fi 0.168242-0128---11-82_TOL): 1.00D8-0e23i 0.15597186022.en-59 9803348901185o--50.-9703171s6----pz 5 -72---- - 02 20 N .-91595-- 8 N 3 9 3 773o3ffi to171729o31--- p 25 -72---- - 02 9i 0.1656782 017 - 836 6698142438 69oeffi to6557600015 C p 2539370--3.9.123.21 5187t A1ommmm ction17 4 7 77 9 224247 77 9 4-p8.6 373---696 4-----59 ction48 2n3 C 84 7 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 52to3030707788 42p 2539370---- 165oeffi 0.1939507788 -8 74 345082839 740e 2908 2333 828 N pz 30 16-0e22450.249069 822p8 -8 74 345082839 740fi 0.47708658672087 318539370---- 148oeffi 0.161800986768 px 345082839 00oeffi to1617901025 -82 TOL): 1.0022687--- 0o16-91050.00-0 8 74 345082839 252o-- 0o16-91075oeffi pz 539370---- 148oeff4 0o16-91075o388 px 345082839 69oeffi to698247D-05 C p 2539370- 570785042472487t A1ommmm ction17 4 5. 1 620 -0e21422 -0e924247 4-p8.5 104 2-0 -673---696 209 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 effi 0.16 6509oi 0.424 2539370---- 3-0e2-- 0o16-9165092-----59 345082839 09oeffi 0.1683701-4 0.424 2539370---- 3-0e2fi 0.477083701-9----59 345082839 09oeffi 0.291756496 0.424 2539370---- 3-0e2f----to22505650-----59 345082839 09o 2908 23320 78-Fun5-- 2539370---- 18oeff450.24906901713 3 2539473 1 701fi 0.16191333+3 C 182_TOL): 1.00D96oeff2242to326333+517 p59345082839 69oeffi to668247D-05 C p 2539370- 1.35401.19 2387t A1ommmm ction17 4 3.9224247 7524247 72922471 4-p8.538.7 428---035 ction48 on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124 2908 25 250-2i 0.424 26 029331.002102 ----to3535 24oe0 4- 2 -72-7401 244--- 0o1872.40744 C p -66 029331.002102 -e2242to22.399oe208 9-716 02933004 244-00-0.-982.397. 3 C ------6 1.00D-02 - 0.1062.386872--- 0p4.58523104 --0-fi 0.168269.099f6 8382_TOL): 1.00D8-0e22450.2832718663 C p -6.01577 07o92242to22. -0-2450.11- 2 362910-- -83D-00 152toe2244140 152- -6.66981424382302 50.678247D-05 C p 2539370- 1.5 -09.19 5387t A1ommmm ction17 4 5.2124247 7224247 75977777774-p8.5 104 2-0 -673---696 209 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 ei 0.193433-fieffi 424 2 362910-- -302 50.334433-0 8 N - -6.6698142438 4-0.3820to2333-t.y 9-716 02933004 -0----- 0.2193331706 C - -66 02933004 244-00-0.-99339oe772 7.11 ------6 1.00D------4820to2335879- 290 0p4.58523104 --0----to3532140773 4- -66 02933004 -0---t.0000.321403-fi 0.3 0p4.58523104 --0-3i 0.1584 80396 0.424 25TOL): 1.00D8-0e252242to22.67894 - 836 98033489012302 50.688247D-05 C p 2539370- 1.59649.1905287t A1ommmm ction17 4 5o81 500 -0e2292471 4-p8.539.7 428---035 ction48 on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124--4820to11.363 m1 0 0p4.58523104 00D-----0-- 0o461393 0.5857 py ion48 912 C 684 7 -0.437187 --7N1 py 10 7 9 4-p8.5 471 - 4-p8.505.3 5,53674---59 71mmmD8-03-- p 25 -72---- - 02 .42p 31409 0.2669o5305663 601387s 0y 77490 11684473 1 74----- 0o173052 ------118 74 3450-30 0.19 1190 -82 TOL): 5 cti0 391 py-0-2450.11148o s 7 78 l 3684 57 75977777886 0290- 1.59649.1905287t A1ommmm 9tion17 4 5o81 500947 77 9 4-p8.5-49----67 496 0.6py 7n9Dy on7 C 820997 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. .0000.329642 --Fun5--59 -72---- -4r 0 15 to3060.19 1191- 5977 s 7 7 244--- 0o1872.40744 C 1- 21338-- p31.002102 -e2242to22.399oe207 4901.2669o5305663 601387s .386872-7 449 -72-7401 ------- .2193331706 C5.82_T3---6 1.00D-02 - 000000040773 450 06 -72--30 0.19 2289 22-t.y ---5145TOL):4142438 4-0.3820to233333-0 8 N2.18 33-0 p 25 -72---- - 02 .0-2450.11 -6.3.2669o5308 l 3684 57718663 C 3399 -721 1.59649.1905287t A1ommmm70tion17 4 5o81 56295 77 9 4-p8.537-9 5,538-6 1on48 1 33992ion48 7 6 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. .0000.329642 --Fun5--59 -72---- -4r 0 15 to3060 -0.4372424164 -721 1.54 244-00-0.-99339oe772 -72423658539473 D------4820to2335879- 7243 9 7.58523104 --0-fi 0.168269.099f6-7243 --30 0.19 2289 22y-0-24509--5980539473 l 3684 57 759779--49 -7910-- - 3oeffi 0.16807185402.6.99.03 44e 07o92242to22. -0-2450.6.995231D-110-- -83D-00 152toe2244140 .6.18 .099f81424382302 50.678247D-05 C6.1859 5 1- 1.5 -09.19 5387t A1ommmm71tion17 4 5o81 578 74 77 9 4-p8.5 457D--59 2-0-796py --035 c2ion48 1 6 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. .0000.329642 --Fun5--59 -72---- -4r 0 15 to306037D-05 C 716 2 -72-7401 244--- 0o1872.40744 C 71437-- p31.002102 -e2242to2266897O2.1 66036 98 44ect -0e224 to1608 5897O2.1 66026333+ 1.00D83oeffi-0.-90083oe1 7.1 66074 345082839 09oeffi-0.-8824---- p81 660-6.669---- 35oeffi 0.155 6----- 01 63015 s 7 78 09oeffi 0.1683701-4 0. 5629266 1 16-0e22450.249061D-13 404962 -72-------179---- to414216 1D1. 40496 0293--6 -0.21738D-t A1ommmm72tion17 4 5o81 588514 e 9 4-p8.5 8-0fficie 1-442 47 ct5on48 tion48 7 2 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. .0000.329642 --Fun5--59 -72---- -4r 0 15 to306036 1D1.8 66153937 7 78 09oeffi 0.1683701-4 0.8 661049370---- 18oeff450.24906658602.3.99952 44ect57oeffi 0.19m0 5897O2.3.99916 s 7 1.00D83oeffi-0.-90083oe1 7.3.980 5897082839 09oeffi-0.-8824---- p.3.9981 .669---- 35oeffi 0.155 331706 C11 2014 1 1.00D-02 - 000000040773 411 7 --30 0.19 2289 22oe772 7.5--595393709o5305663 601387s .386872---px3424414- 6 -0.21 4287t A1ommmm73tion17 4 5o81 589778 77 9 4-p8.537.7 428 47 3 ction48 2242 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 ei 0.193433-fieffi 424 2 362910-- -302 50.3344 -0.437558867 44ect.3D-05-0to219411D-0 -75588-59 3709o5305663 6010to2335879- 75.778 1.66981424 --0-fi 0.168269.099f6-75.76391OL): 1.00D8-0e22450.2832y-0-24507.98620539473 l 3684 57 759777.980 -7910-- - 3oeffi 0.168033-0 8 N 530 -798142438 4-0.3820to2333-t.y 9520943 933004 -0----- 0.21933t.y 9 25394 44e 07o92242to22. -0-2450. 9 689 5 1106 -0.21 5087t A1ommmm74tion17 4 5o81 59 5-0e2292471 4-p8.539.7 428-2on48 3n97 ctio648 7 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124 2908 25 250-2i 0.424 26 029331.002102 ----to353513oe1 7.3.538855394 44e 07o92242to22. -0-24504- 21 64510-- -83D-00 152toe247D-05 C 875-0 -72--30 38 4-0.3820to2333244140 1528009393707004 -0----- 0.219320-2450.11670 44ect71D-04, to2469800e2---11670 8-- p30 59-0-0e22420.247103D-0-171166953934508283 --0-fi 0.16826927D-0-171166936 980 1.00D160e22420.208051oe1 7.2. 64577 1oeffi 0.1670200e2---1106874 345---- - 02 20 N .7t A1ommmm7ction17 4 5. 1 620 -0e2 598 77 9 4-p8.6 373---696 4--- 6 N ct8on48 t409 C 82099ion40efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 ei 0.193433-fieffi 424 2 362910-- -302 50.3344905650----61532.669814243 09oeffi-0.-8824---- p.--6153 36291004 18oeff450.24906658602 --1 -5394 44ect57oeffi 0.19m0 5897O2n5--96py ion 1.00D83oeffi-0.-90147D-05 C 484790102082839 69oeffi to66823333+517 p596 669---- 22----- 0o173052 -1----1-80_TOL)473 1 701fi 0.1619133828 N pz47980 ): 1.00D96oeffi 0o1763800003 C 39270 44ect57oeffi 0.19m0 6 71 ----- 2570e28102246550.21 15D-t A1ommmm7ction17 4 3.9224247 752498050 e 9 4-p8.5 8-0fficie 1-44996py 1-035-4.7 8 37 c 7 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. .0000.329642 --Fun5--59 -72---- -4r 0 15 to3060.19 11915.38247 7 7 244--- 0o1872.40744 C 15.37973-- p31.002102 -e2242to2233-0 8 N7.502 98142438 4-0.3820to2333-t.y ---092273 933004 -0----- 0.219330.y ---28474 345933004 244-00-0.-99339oe772 7---28466.2669o5305663 601.1062.386872---270 5 -72-7401 ------- 40773 4--2747436291004 D8-0e252242to22.67894 40940531D-173 l 3684 57 7597740940939370---- 02 20 N .7t A1ommmm7ction17 4 5.2124247 727 123 77 9 4-p8.531-6ffi59 67 9 6 N ct984ie ction48 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124 2908 25 250-2i 0.424 26 029331.002102 ----to3535 24oe0 38on6353937 7 7 244--- 0o1872.40744 C 38on9072OL):41424 ------- .2193331706-72405936 9821 1.54 244-00-0.-99339oe772 -7240145293709o5305663 601 4-p8.5 47184247034414- 6 -0.21 422222229.099f6-724 536291004 D8-0e252242to221t.y ---657511D-1 44e 07o92242to22. -0-2450. -82125 1106 -0.21 5081 50244140 16.816-----681424382302 50.678247D-05 C6.8253 2 m2- 1.5 -09.19 5387t A1ommmm7ction17 4 5o81 7 271 T77 9 4-p8.5 104 1o925347 ctio47 3 ct6on48 7 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124--4820to11.363 m1 0 0p4.58523104 00D-----0-- 0o4233-0 8 41804 45 98142438 4-0.3820to2333-t.y 418049439370---- -0----- 0.219330.y -35. 38-- p933004 244-00-0.-99339oe772 735. 9666333+ 1.005663 601.1062.38687235.15209.58523104 --0----to3532140773 -35. 270802933004 -0---t.0000.32 24oe0-25 66074 7 7 244--- 0o1872.40744 C 25 60164 -7231.002102 -e2242to22374oe0-24 1975937 7 7 l 3684 57 759-24 29259370---- 02 20 N .7t A1ommmm79tion17 4 5o81 71939177 9 4-p8.505.3 5,53674---635-4.7 8 n48 3n7 C 820995 -0.437187 C s 7 43 3.6 8 0.5857 py 7804pz 2 11.e409 0.2478 2 --7N1 py 10 11684 52to3030707788 42p 2539370---- 165oeffi 0.1933800003 C 35751 98 44ect -0e224 to1608 10003 C 357325 1106 83oeffi-0.-900243 m427 3570e27 814243 09oeffi-0.-882433 m427 3571 .669---- 35oeffi 0.155 52 -1----133894 3450-30 0.19 31111111176496 0.42439234414 1.00D96oeff2242to3263+3 C 4391 3629082839 69oeffi to66823333+517 338939370---- 22----- 0o1730572 . p8 224 64473 1 74----- 0o173052 ------122450 ): 1.00D96oeffi 0o7t A1ommmm80tion17 4 5o81 2.235270e 9 4-p8.5 39----03582 7 3 6 N ct9897 ct--59 184 7 -0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124--4820to11.363 m1 0 0p4.58523104 00D-----0-- 0o4230.y 49-286605 11 1.54 244-00-0.-99339oe772 -49-22474.2669o5305663 601.1062.3868724243 969.58523104 --0----to3532140773 -4243553 36291004 D8-0e252242to22.67894 2- -0773-0 p 25 l 3684 57 75972- 907 ent.10-- - 3oeffi 0.168033-0 8 1- 5476.6698142438 4-0.3820to2333-t.y 1- 89370---- -0----- 0.21933t.y 1- 16651 44e 07o92242to22. -0-24501- 164703 1106 -0.21 5087t A1ommmm81tion17 4 5o81 2.28009177 9 4-p8.505.3 5,53674-796py ---696 ctio9 C 820997 4-0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124--4820to11.363 m1 0 0p4.58523104 00D-----0-- 0o4230.y 95 6275 345933004 244-00-0.-99339oe772 7-5 63 3626 1.00D------4820to2335879- 25 5051 98 -7401 ------- 40773 45 48790102 1.00D8-0e22450.2832y-0-24502.-07523-0 p 25 l 3684 57 759702.-08p4.58510-- - 3oeffi 0.168033-0 8 N--61520937 7 7 8 4-0.3820to2333-t.y --616249370---- -0----- 0.2193244140 .7 43455 -72-7401382302 50.678247D-05 C7 4339702933004 -09.19 5387t A1ommmm82tion17 4 5o81 11 -23 0e2292471 4-p8.539.7 428-3-59 ct1 6 N ct209 C 820991 2 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. .0000.329642 --Fun5--59 -72---- -4r 0 15 to306051oe1 7.340170200e277 1oeffi 0.1670200e2---34008171s6-1004 21oeffi 0.171699--1O2 0.3721----6 1.0038 60oeffi to16573099f6 87 200e2 1.00D8-0e23i 0.155 -0-245041 264175 1106 -0.21 50i 0.16702D-05 C7 25098 98 44e 3oeffi 0.168037-245041 1 .820 71p 25 l 3684 57 759700.92 30 1 3oeffi 0.168033-0 8 .--6 0539473 8 4-0.3820to2333-t.y 0 2 2 70---- -0----- 0.7t A1ommmm83tion17 4 5o81 2.62747 77 9 4-p8.537-9 5,538-6 1o435 c2ion48 t40n48 9 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 4i 0.1559720287-7 pz 5 -72---- - 02 9i 0.188037D-05 C3 -82 25394-7401 244--- 0o1872.40744 C 3 -84782 70---- ------- .2193331706 C 562438 345933004 244-00-0.-99339oe772 7- 5625 --79o5305663 601.1062.386872- 562-59 8 -7401 ------- 40773 4 562 271 02 1.00D8-0e22450.2832y12-1--- 69664 345082839 09oeffi 0.2917701-4 0.42497190 118oeff450.249066 71 ----6791----6 1.003 07o92242to22. -0-2450.--67945 64510-- -83D-00 1527t A1ommmm84tion17 4 5o81 2.6946 68 9 4-p8.5 273---696 3.9-1 339922 6 N ct4o648 7 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124 2908 25 250-2i 0.424 26 029331.002102 ----to35356658602 3 19658672 44ect57oeffi 0.19m0 5897O2.3. 1999 3709o530D83oeffi-0.-90083oe1 7-3. 1603.585231049 09oeffi-0.-8824---- p.3.14 2 2 m2- 1.5 35oeffi 0.155 52 -1----18762 .5850-30 0.19 31111111176496 0.42876404414 1.00D96oeff2242to3263+3 C 87624----082839 69oeffi to66823333+517 876080290---- 22----- 0o173066 71 ----66924D+56 1.003 07o92242to22. -0-2450.--6 64510-- -83D-00 1527t A1ommmm8ction17 4 5. 1 620 -0e20.3 9970e 9 4-p8.5 39----03582 7 ion48 .3.835-4.7 8 9 C 820991 7 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124 2908 25 250-2i 0.424 26 029331.002102 ----to35356 759729 5948 44ect.3D-05-0to219411D-0 -29 698553949o5305663 601.1062.38687229 87 34523104 --0----to3532140773 -29 820436291004 D8-0e252242to22.67894 1 4 921 345082839 l 3684 57 75971 4 9853937910-- - 3oeffi 0.16807185402.7.82091 44e 07o92242to22. -0-2450.7.8236 64510-- -83D-00 152toe033-0 8 N5.86235 98142438 4-0.3820to2333-t.y N5.866971860---- -0----- 0.7t A1ommmm8ction17 4 3.9224247 752.-600 68 9 4-p8.5 273---696 3.9tion48 4 ctio448 .3.348 7 3 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124 2908 25 250-2i 0.424 26 029331.002102 ----to35356 759717 43634 345933004 244-00-0.-99339oe772 1mmm44055333+ 1.005663 601.1062.386871mmm4325200e277 ------- 40773 mmm43836 3491004 D8-0e252242to22.6496 0.9--50453-0 p 25 -72---- -0to2333-t.y .9--51082 70---- -0----- 0.to22.7D-05 C8.52317539473 244--- 0o1872.40744 C 8 n1133937910-- D8-0e22450.2832y-0-245054247249370p 25 l 3684 57 759705424463937910-- - 3oeffi 0.7t A1ommmm8ction17 4 5.2124247 727 9 921177 9 4-p8.505.3 5,53674-4 33992io6 N ctio048 7 3 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124 2908 25 250-2i 0.424 26 029331.002102 ----to353551oe1 0y 37036 98277 1oeffi 0.1670200e2--0y 378 -7-1004 21oeffi 0.171699--1O21 4 32925394 44e8 60oeffi to16573099f6-1 4 37033+F7 1.00D8-0e23i 0.155 13oe1 7.3.387 2.01577 07o92242to22. -0-2450.3.38361Coe110-- -83D-00 152toe03---- p.3.-59 49370p 25 l 3684 57 759703-2706 029910-- - 3oeffi 0.16801 0 1-172.2384 1000 773o3ffi to171m7cti16801.238733+F7 12242620.19 5487t A1ommmm8ction17 4 5o81 7 96 08177 9 4-p8.505.3 5,53674-6-97 ction48 ct--59 184 1 2 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. .0000.329642 --Fun5--59 -72---- -4r 0 15 to306037D-05 C 438994--7-7401 244--- 0o1872.40744 C 40957029331.002102 -e2242to2103D-0-171 3788 .58508283 --0-fi 0.16826927D-0-171 379 340 1.00D160e22420.208020-245041 30551 64473 ect71D-04, to2469800e2--41 3061C2 p30 59-0-0e22420.247121 713 49455 -72-------179---- to418756 1D1.4294547OL): 1.002102 -e2242to21033 m427 91166558508283382302 50.678226 1D1.42912387290---- 620.19 5487t A1ommmm89tion17 4 5o81 95 3177 9 4-p8.505.3 5,53674-6on48 -ion48 9o9 C 820997 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. .0000.329642 --Fun5--59 -72---- -4r 0 15 to3060.19 119N5.855305394-7401 244--- 0o1872.40744 C 5.857590 D8-0e22450.2832y12-1---3.474547 45082839 09oeffi 0.2917701-4 0.3.476246 1 16-0e22450.2493331706 C -24D6 -721 1.54 244-00-0.-99339oe772 C -23 3479o5305663 601.1062.386872-3.39551---681424 --0----to3532140773 4- -24790102 1.00D8-0e22450.28326658602 ion5 69 44ect57oeffi 0.19m0 5897O2.ion5 85 ion 1.00D83oeffi-0.7t A1ommmm90tion17 4 5o81 3-27653 77 9 4-p8.537.7 428---696 9o9 C 5 ction48 49397 497 4-0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124--4820to11.363 m1 0 0p4.58523104 00D-----0-- 0o4236 1D1.8 38825937 7 7 09oeffi 0.1683701-4 0.8 38878 -7910-- -6-0e22450.2493331706 3 62520.01577 4 244-00-0.-99339oe772 C 52950 ):9o5305663 601.1062.386872-3.52044 34508283 --0----to3532140773 3 617 665861004 D8-0e252242to22.6496 0.34-59 539473 8 4-0.3820to2333-t.y .34-5858ent.10-- --0----- 0.to22.7D-05 C2 90523-0 p 25 244--- 0o1872.40744 C 2 82973 933004 -0.21 4287t A1ommmm91tion17 4 5o81 3.34434 e 9 4-p8.5 8-0fficie 1-444on48 ct896py 1-035-49397 497 4-0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124--4820to11.363 m1 0 0p4.58523104 00D-----0-- 0o42338687147578 00539473 8 4-0.3820to2333-t.y 1475786247D-03004 -0----- 0.219330.y 46.485 8.01577 4 244-00-0.-99339oe772 -46.48895 ion 1.005663 601.1062.38687146.58688 34523104 --0----to3532140773 46.58668OL): 1.00D8-0e22450.2832y24oe0 33.647O53-0 p 25 244--- 0o1872.40744 C-33.644605 110-- D8-0e22450.2832y-0-24527.533994--7-7401 l 3684 57 759727.548_TOL):10-- - 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3oeffi 0.7t A1ommm 64on17 4 5o81 4107897 77 9 4-p8.533.7 290---8D8 on 9 on09 184 7 4-0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124--4820to11.363 m1 0 0p4.58523104 00D-----0-- 0o423-0-245124 401D-173 l 3684 57 759-124 77947D-03004 3oeffi 0.16803t.y t8o94010 34593300e 07o92242to22. -0-2450 8o91470.2669o530-83D-00 152toe033-0 8 N7.45037539473 8 4-0.3820to2333-t.y .7.4148o s ---- -0----- 0.2193244140 .71076454414- 6 382302 50.678247D-05 .7.066D6 -72- 1.5 -0----- 0.to228744 C 5.47570.585231043 1oeffi 0.1670200e2---5 458672 m2- 1.5 3oeffi 0.7t A1ommm 3tion17 4 5o81 4109998 e 9 4-p8.5 8-0fficie 1-4---59 ct3897 ct4 32 1 6 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. .0000.329642 --Fun5--59 -72---- -4r 0 15 to306051oe1 7.3413634.585231049 1oeffi 0.1670200e2---341352344141004 21oeffi 0.1716-0-2450 3on59305394106 -0.21 50i 0.16702D-05 C3401253937 44e 3oeffi 0.1689.099f6 8313690565- 1.54 244-00-0.-9933935879- 24226452---681424 --0----t.2193331706 C 2055----6 1.00D-02 - 00000000oe772 7. 716143626 1.00D------4820to2336 1D1.7 8574 7 7 09oeffi 0.1683701-4 0.2 08p4. 7910-- -6-0e22450.7t A1ommm 4tion17 4 5o81 41-82 77 9 4-p8.537.7 428-8on48 --696 2037 c 7 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. .0000.329642 --Fun5--59 -72---- -4r 0 15 to3060.19 11971.70334937 7 7 244--- 0o1872.40744 C 71.6792_937910-- D8-0e22450.283230.y -36.23575937 44ect.3D-05-0to2199oe772 -36.27675 982--3.9D------4820to2335879--36.204444414- 6 -0.21 422222229.099f6-36.17505 -72--30 D8-0e22450.28321t.y 113.326056586 44e 07o92242to22. -0-24501- -5911 s 7 1.00D83D-00 152toe224414071 99600e281424382302 50.678247D-05 mmm247473 93---- 8 4-0.382o7t A1ommm10ction17 4 5. 1 620 -0e2 9 2 3e 9 4-p8.5 8-0fficie 1-444o9 N c22-97 c-3on48 7 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. .0000.329642 --Fun5--59 -72---- -4r 0 15 to306036 1D1.38979039370p 25 09oeffi 0.2917701-4 0.3.94. 70 118oeff450.2490633 m427 22562 44ect57oeffi 0.19m0 5897O2. 22386441410-- -83oeffi-0.-90083oe1 7. 224 53629231049 09oeffi-0.-8824---- p. 2254702933004 35oeffi 0.155 52 -1--253n16--539473 1 701fi 0.16191336496 0.--21T362 p30 59D96oeff2242to3263+3 C .--n160 -79082839 69oeffi to66823333+517--n16439370---- 22----- 0o7t A1ommm10ction17 4 3.9224247 754094194T77 9 4-p8.5 104 1o926o448 .3.048 .3.69 184 7 -0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124--4820to11.363 m1 0 0p4.58523104 00D-----0-- 0o423658602 4-06 2 44ect57oeffi 0.19m0 5897O2.044 l 3684 57 759-124 779):9o5305663 2893 .3.69 3263+3 C 5 cti0 2F600-0.-99339o7s 59-122 -1--253n16--539473 1 701f39o79o668276496 0.42876404414 1.00D96oe- 0o500000o3+3 C .--n160 -79082839 69oe- 0o5006823333+517 876080290-- l 360.151 57 759725.275959999999904 -0--360.29toe03---- p.3.-59 49370---- 22----- 0o7t A1ommmm9ction143i 0591 2.6946 68 9 4-p03582 7 i 4ie 1-44996py 1-035- on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124--4820to11.363 m1 0 0p4.585231004 D8-0e6.63-- 16702D-05 0.369 -76 1.0038 60oe6.636o2333-099f6-1 4 37033+F7 15305663 14- 0o2335879- 290 0p4.58523104 --0- 14-14269.099f6-7243 --30 0 36840872.40-0-2450.1078919370p 25 l 368750.333-t.y 00.92 30 1 3oe5fi 408oe033-0 8 N7.45037539473 8 4-0.--- 618917701-4 0.7.4148o s ---- -0--59 7361193244140 .7 43455 -72-7401382302-59 77.155 57D-05 mmm247473 93---- 8 4-0.382o7t A1ommmm9ction143i9oef224247 75328474-0e 9 4-p8.5 5.9 5,538-4---8D8 tion48 4 ct6 9 C 820991 5 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124. .0000.329642 --Fun5--59 -72---305663 2 14- ---59 71mmmD8-03-39473 8 4-0 2 1424-0.3-t.y 418049439370---- -0-45.68950193331706 C 562438 345933004 244-45.69o65339oe772 151 739 3709o530566343684661193244140-36.204444414- 6 -0.243684978269.099f6 8382_TOL): 104 -0-39 N272to22.6496 971.70334937 7 7 244-39 N250 57 759-7243 --30 --- 2507868033-0 8 124 401D-173 l -- 26028333-t.y 00.92 30 93---- 8 4-0.382o7t A1ommmm99tion14.44- 01 4107897 77 9 4-p8.505.3 5,505.3 448 4 ct5-035-4.ctio648 7 7 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124 2908 25 250-2i 0.424 26 029331-- -4r 0 1556 2333331706 51 821 345933004 244-00-005922. -0-245151 739 3709o5305663 61526062.386872-3.39551---681424 --0-fi 001.to22.099f6-51 8318 65861004 D8-0e6.161701 py-0-2450.11148o s 7 78 l e6.1400.1670 75972- 0419 ent.10-- - 3oe524546168033-0 8 1- 219 -798142438 4-0.5245908oe03t.y 1- 89370---- -0----82o1853513oe1 7.3.538855394 44e 07o---87594716-0-2450 3on59305 93---- 8 4100 1527t A1ommm26333on169 5o81 3 px 77 9 4-p03582 7 io8.505.3 9 N c253n48 on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124 2908 25 250-2i 0.424 26 02933104 D8-0e 5920o423-0-2450.1078919370p 25 l -e N .- 57 759703-2706 029910-- - 3oeffi 30168033-0 8 N--61520937 7 7 8 4- 3680.47333-t.y 143.79228OL):41-- -4r ---000.5555905650-.3413634.585231049 1D-0029t26670200e2---3413523441410424 --09---t93535665860 45 04839370- 1.54 244-09--48472. -0-245151 739 3709o5305663 9--65872.405879- 290 0p4.58523104 --0- 9--2 152 2.099f6-51 8318 6593---- 8 4121 4287t A1ommm103D-on14.892 3 34-91570e 9 4-p8.e 1-44997.5 39----03582 3on48 -6on48 2 7 3 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124 2908 25 250-2i 0.424 26 029331.- - 3oeffii-0.5353744 C 1- 219 -798142438 4-0.3820i 0333-t.y 115--10943 9330424 --09-242t6193331706 C 2055----6 1.00D-02 9-2478819411D-0 -29 698553949o5305663 8fi 571062.38687-75-0 TO.58523104 --0-p8.792062140773 ---6342 2 m2- 1.5D8-097.8920to 40-0-2450.1078919370p 25 l 7 4 584333-t.y 00.92 30 382302-6680232832y12-1-971.70334937 7 7 244- 731.155 5744 C 2 82973 933004 -o35354287t A1ommm103D-on14.908o6624247 752.-600 68 9 4-p8.539.7 5 104 9 N c22-97 2242 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 ei 0.193433-fieffi 424 2 3629105305663 83i9o0to2335879- 2--63269 34523104 --0- 8340 0o2140773 4- -24790102 1.005663 83 0o92493331706 6.420674 1 1.00D-02 - 8308919339oe772 7.11 ------6 14 00D---1 60102832y-0-24507.98620539473 l -1 69685 57 759779--49 -7910530-83D- 7344568033-0 8 N--61520937 7 7 8 4-D- 73602333-t.y 1- 31142 70---- -0- 368453173066 71 ----66924D+56 1.003 07o936837902. -0-2450124 5344 9933004 -o3ffi 0.7t A1ommm 3tion17 962181 4107897 77 9 4- 428-8o5,536742242 3 1-035- on 9 49397 497 0.190270 4 C s 7 78 101387s 0y 7749pz 8 51244 0.306012 7D0 --- 3124--4820to11.363 m1 0 0p4.585231004 D8-0 6012135o2299--1O2 0.369 -76 1.0038 60 601295to22.399oe143.79228OL):41-- -4r 60405849-124 779)0y 37036 98277 1oeffi50.32 2.099f604- 21 64510-- -83Do448 50.670200e2-- 0.369 -76 1.0-- -0--4486713555905650-43.79228OL):4129 1oeff55 57 0 1-172.2384 1000 773o3368422to226cti16801.238733+):4124 21oeffi 31to2330-2450.11670 44ect71D-ffi-654469800e2---11670 8--933004 -o322450.7t A1ommm 4tion15fi-o351 3.34434 e 9 4-p8.7 1-44997.5 457D--598 t4-035 8.ctio2 C 820995 -0efficient C s 7 4 101387s 0 3 0144z 2 11.e409 0.247846 --76 p7.010 11684 ei 0.193433-fieffi 424 2 362910-- -4r 0 0.1o22.6496 971.70334937 7 7 244-0 .- 02.40744 C 5.857590 .002102 4.ci 32493331706 6.420674 1 1.00D-02 2 4.699.2193.e772 1mmm44055333+ 1.005663 6450.o2335879- 35.155271 0223104 --0-1ffi 0.24906773 450 06 -72--30 0.4.2871 57 7597.34520567D-03004 -0----7 4 869--59 71mmmD8-03-- p 04 -0-----4 55 57 0 1-0.11670 44ect71D----441038 600e2---11670 8--9- palpha - beta orbital overlaps-- p-------------------------------9- palpha 022310ct71D---03004 -0----7-0----ect71D-8 74 345 74 34305663 90223102 C beta 022310ct71D---03004 -0----7-0----ect71D-8 74 345 74 34305663 90223102 Coverlap2310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1-9- palpha 022304 3oef 3oee 07o- ----- 1oe- -4r 0 00D---- - 3oe 244--2 C beta 022304 3oef 3oee 07o- ----- 1oe- -4r 0 00D---- - 3oe 244--2 Coverlap2310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310-0.--9- palpha 022324 3o-- 22-04 -0-2 ----29 1o2- -4r 0 -4r 0305663 244-32 C beta 0223-- 22-01 22-04 -0-2 ----29 1o2- -4r 0 -4r 3005663 805663 Coverlap2310-0.-310-0.9310-0.8310-0.9310 A1310-0.8310-0.8310-0.8310-0.9310-0.9-9- palpha 022331 22-3- 22-34 -0-3 ----39 1o30 D8-0e -4r 300D---- 244--2 C beta 022331 22-3- 22-4ect57o34 -0-3 ----39 1o30 D8-0e -4r 300D---- Coverlap2310 A1310-0.-310-0.1310 A1310 A1310 A1310 A1310 A1310 A1310 A1-9- palpha 0223438 4-0.4 244-44 -0-4 -----9 1o4 00D--- -4r 43056634 244-52 C beta 022342438 4-08 4-0.4 244-44 -0-4 -----9 1o4 00D--- -4r 43056634 Coverlap2310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310-0.9310 A1-9- palpha 0223 8 4-0 28 4-0 4 -0-5 ----59 1o5 00D--5 -4r 5305663 244-62 C beta 02235- -4r 0 8 4-0 28 4-0 4 -0-5 ----59 1o5 00D--5 -4r 5305663 Coverlap2310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1-9- palpha 02234ect -00D-02 03 07o038 60o4ect57o 59-0-06 -4r 63056636 244--2 C beta 022360 02234ect -00D-02 03 07o038 60o459-0-06 -4r 69 -4r 630566372 Coverlap2310 A1310 A1310 A1310 A1310 A1310-0.9310-0.4310-0.9310-0.4310 A1-9- palpha 02237ect -07D-02 73 07o 1 74-4ect71D7- -4r 0 -4r 1 701---179-82 C beta 02237ect -075ct -07D-02 73 07o 1 74-461 701---179-0 -4r 1 70180 Coverlap2310-0.8310-0.-310 A1310 A1310 A1310-0.9310-0.3310 A1310 A1310 A1-9- palpha 02238ect -08D-02 83 07o8 1 74-85ct -0861 7016 83o5305663-- -4r 92 C beta 02238ect -08D-02 83 07o8 1 74-85ct -0861 7016 83o5305663-- -4r 92 Coverlap2310 A1310 A1310-0.4310-0.5310 A1310 A1310-0.9310-0.8310-0.-310-075-9- palpha 02233684 9D-02 93 07o9 1 74-95ct -0961 7019 83o9305663321403D-0 C beta 02233684 9D-02 93 07o9 1 74-95ct -0961 701981 7019 83o921403D-0 Coverlap2310-0.8310 A1310 A1310-0.9310-071310-0.8310-0.6310-0.-310-0.9310-0.8-9- palpha 0221.00210o22. - 1.002101.00D964-0.3-2----- 2----- 4-0.3 4-0.323040 C beta 0221.00210o230210o22. - 1.502101.00D964-6-- 4-0.3 4-7.3 4-0.323040 Coverlap2310 A1310-0.2310 A1310-073310 A1310-0.9310-0.2310-0.8310-0.8310 A1-9- palpha 022o22. --o3535 4243 0904 --0 10-- -83 .1 57 .1 0.3230-2 C beta 022o22. --o3535 4243 0904 --0 10-- -83 .1 57 .172.40.1 0 Coverlap2310-0.-310 A1310 A1310 A1310 A1310 A1310 A1310 A1310-0.4310 A1-9- palpha 022.249062.2535 4204 -0.155 50.1 102- -4r83 --012 57 .170.323032 C beta 022.249062.2535 4204 -0.155 50.1 1028 102- -4r83 --0120.323032 Coverlap2310 A1310 A1310 A1310 A1310 A1310-0.3310 A1310 A1310-0.2310 A1-9- palpha 022.31 222to32622t4 -0.3 ---135559 .67824 .16803 .18 10- 2441-2 C beta 022.31 222to32622t4 -0.3 ---135559 .67824 .16803 .18 10- 2441-2 Coverlap2310-0.2310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1-9- palpha 0221-08 4-o2333--o24 -0.4 ---o2333- 14269. 146803 .43056614 244152 C beta 0221-08 4-o2333--o24 -0.4 ---o2333- 14269. 146803 .43056614 244152 Coverlap2310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1-9- palpha 02210 8 4-1 28 4-1 4 -0 57 555559 55269. 15 -4r.2832yr.2 244162 C beta 02210 8 4-1 28 4-1 4 -0 57 555559 55269. 15 -4r.2832yr.2 244162 Coverlap2310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1-9- palpha 02214ect -062140 .2832y 1038 6 105559 5459-0-o16573-o1832yr.69 -4r1-2 C beta 02214ect -062140 .2832y 1038 6 105559 5459-0-o16573-o1832yr.69 -4r1-2 Coverlap2310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1-9- palpha 02217ect -2to221-2t832y 1 1 74175ct -1461 7010 -4r1 1 70----179182 C beta 02217ect -2to221-2t832y 1 1 74175ct -1461 7010 -4r1 1 70----179182 Coverlap2310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1-9- palpha 02218ect -18D-02 183 071891777185ct -1861 7016 8315305661-- -4r192 C beta 02218ect -18D-02 183 071891777185ct -1861 7016 8315305661-- -4r192 Coverlap2310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1-9- palpha 02213684 .67824 .63 0719 1 74195ct -1961 7019 831to23331t- -4r2-0 C beta 02213684 .67824 .63 0719 1 74195ct -1961 7019 831to23331t- -4r2-0 Coverlap2310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1-9- palpha 0222.00210532140053314005341400535140053614005371400538140053- -4r240 C beta 0222.00210532140053314005341400535140053614005371400538140053- -4r240 Coverlap2310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1-9- palpha 022222. --23535 4532140453414005 1o2333- 2to22. 2toe22 .155 5 2-2 C beta 022222. --23535 4532140453414005 1o2333- 2to22. 2toe22 .155 5 2-2 Coverlap2310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1-9- palpha 022224906222535 4204 -02155 50o353530o3333- 23 --000.32 .1062. 232 C beta 022224906222535 4204 -02155 50o353530o3333- 23 --000.32 .1062. 232 Coverlap2310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1-9- palpha 022231 222to32622t4 -023 ---o2333--o2333- 216803 218 1 57 2-2 C beta 022231 222to32622t4 -023 ---o2333--o2333- 216803 218 1 57 2-2 Coverlap2310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1-9- palpha 0222-08 4-22333--224 -024 ---22333- 0to233 2to22. .29177 .2 57 252 C beta 0222-08 4-22333--224 -024 ---22333- 0to233 2to22. .29177 .2 57 252 Coverlap2310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1310 A1-9- palpha 02220 8 4- 0o423- 03 C beta 02220 8 4- 0o423- 03 Coverlap2310 A1310 A1310 A1 -------------------------- Expecta 2 value of S2:3-- p -------------------------- = 1.9831 (Exact = 0.7500)-9- c9 of mass -------------- x = -t A1omm2 y = -t A1om731 z = 2.834579139- mom9 s of inertia (a.u.) ------------------ ---994.45755 to7673 07oooooo67 4 596539.107 07oooooo 0.to30051to445 07oooooo67 4 596539.107 07oooo451t.8582t448580D-02 p -0-0.-o24522426 07oooooo 0.to30051to445-02 p -0-0.-o245224262 p 5000.t54855893359 Multipole analysis of the density- p --------------------------------- - p Lp x y 7 876080total alpha 02231 beta 02231111nuclear- p -p -p- -2 p ------2 p ------2 p -----2 p ------- 0 0 0 0 oo 0.696560 022-64-0.175 --0-67 0.16861 701 83000000 - p o2299-0 0 oo 2.852804 -0--1.426264 -0--1.426639 1o-t A1o75- p o229099-0 9.66385ect57oeff835386ct57oeff835701 py1o-t A1936- p o22909010ct71D-9.683 57 -o76.57552857 -o76.5706155 5 362.826120 - p 2p 2p0 0 -121.58 5o8--0-68- 0o10to233-670 6261062.1231-to3442- p 2p 199-0 effi21878 l e0-05495 00D--21. 759331400-31- 9 09- p 2p 19010ct71D16 N279-08 4-0 8.110 008 4-0 8.118601 py1o-t A8364- p 2p 0 2p0 233-65-0.-0toe22-672.37557o233-661 50218 1268.460o18- p 2p 0 110ct71D57 96237 244--- 444135559 --- 445808 oo 0.072-28- p 2p 0 0 D-02 - 90 15.4 --104--87103- --1042-to9335 e056.925899-9- Parallel integral file used 118e4 records with oo 0 large values9- zmat_compare_dump_purereal: saved real matrix0to "./perm/tcne.zmat_compare.fock_alpha_gs.im"- zmat_compare_dump_purereal: saved real matrix0to "./perm/tcne.zmat_compare.dens_alpha_gs.im"- zmat_compare_dump_purereal: saved real matrix0to "./perm/tcne.zmat_compare.fock_beta_gs.im"- zmat_compare_dump_purereal: saved real matrix0to "./perm/tcne.zmat_compare.dens_beta_gs.im"- Task80times cpu: oo 31-6--1167wall: oo 3--8s 3.34434 eeeeeeeeeeeeeeeeeeeNWChem Input Module 3.34434 eeeeeeeeeeeeeeeeeee------------------- - 3.34434 eeeeeeeeeeeeeeNWChem Real-Time TDDFT Module 3.34434 eeeeeeeeeeeeee----------------------------- - 3.34434 eeeeeeeeTetracyanoethylene dimer charge transfer - The DFT is already converged - 3.34Total DFT energy = -9046842130810748- int_init: cando_txs set0to always be F Caching 1-el integrals - 3.34434General Informa 2 3.34434------------------- 3.34434SCF calcula 2 type: DFT 3.34434Wavef4z 2 type: spin polarized. 3.34434No. of atom--1167: -2 C .34434No. of electrons7: 120 3.34434Alpha electrons7: 65 3.34434Beta electrons7: 64 3.344Charge : - 3.344Spin multiplicity: o2 3.344Use of symmetry is: off; symmetry adap 2 is: off 3.344Maximum1numb of i a 2 s: *** 3.344AO basis -1numb of f4z 2 s: 260 3.34434 eeeeeeeenumb of shells: 1-2 C 3.344A4Charge density fitting basis will be used. 3.34434CD basis -1numb of f4z 2 s: 880 3.34434 eeeeeeeenumb of shells: 280 3.344Convergence on energy requested:10 AD-06 3.344Convergence on density requested:10 AD-09 3.344Convergence on grad 0requested:15 AD-04- 3.34434 eXC Informa 2 3.3443434-------------- 3.34434 eeeeeeeeHartree-Fock (Exact) Exchange 0 A13111111111 3.34434 eeeeeeCAM-Becke88 Exchange 44z 2 al 0 A13111111111 3.34434 eeeeeeeeeVWN V4Correla 2 44z 2 al 0-090 local 3.34434 eLee-Yang-Parr4Correla 2 44z 2 al 0-8113111111111 3.3443Range-Separa 2 Parameter--11670 8 3.3443--------------------------- 3.3443Alpha 02231 : 0-09 3.3443Beta 02231111 : 0-46 07oooooo Gamma 02231 : 0-33 07oooooo Short-Range HF : F 3.34434 Grid Informa 2 3.344343---------------- 3.344Grid used foreXC integra 2 : fine1670 8 3.344Rad al quadra ure: Mura-Knowle--11670 8 3.344Angular quadra ure: Lebedev.8 3.344Tag 3.344343 B.-S.4Rad.4Rad.4Pts.4Rad.4Cut.4Ang.4Pts. 3.344----2 p 44343---------- --------- --------- --------- 3.344C 0.71311111171311111111116 13111111592 C .34434N 0.4ect57oe171311111111117 13111111592 C .34434Grid pruning is: on8 3.344Numb of quadra ure shells: 1-22 C .34434Spa 2al weights used: Erf1 3.344Convergence Informa 2 3.344----------------------- 3.344Convergence aids based up i a 2ve change in8 3.344total energy orenumb of i a 2 s.8 3.344Levelshifting, if invoked, occur--when the 3.344HOMO/LUMO gap drops below (HL_TOL):10 AD-02 3.344DIIS, if invoked, will attempt0to extrapolate 3.344using up0to (NFOCK):100 stored Fock matrices. 3.34434 eeeeeeeDamping( 0%)44Levelshifting(0.5) 3.344DIIS 3.34434 eeeee---------------4--------------------fieffi 424 2 362910000000dE : start.34434 eeeeeASAP 3.34434 eeeeestart.3462910000000dE off: - i --11670 8*** i --11670 80 8*** i -- - 3Screening Tol ance Informa 2 3-----------------------424 2 362910000000Density screening/tol_rho:10 AD-12 C 3.344AO Gaussian exp screening on grid/accAOf4z : 1- 3.34434CD Gaussian exp screening on grid/accCDf4z : -2 C .34434XC Gaussian exp screening on grid/accXCf4z : -2 C .34434Schwarz screening/accCoul:10 AD-08- 8*********************** 8* Open-shell RT-TDDFT * 8*********************** 81 33 9 - Electron Integral Informa 2 3-----------------------424 2 3-424 2 362910000000Maximum1numb of 3-c9 2e- integrals is: oo -to38000. 3.34434This is0reduced with Schwarz screening0to: oo 2i 0.760. 3.34434Incore0require--a per proc buffer size of: oo 0 8363. 3.34434 eeeeeThe minimum1integral buffer size is: oo 0 58-2 C 3.344The perc9 of 3c 2e- integrals held in-core0is: 100.t0- 8 8Geometry Atom--1167 Basis f4z . 44Nu . charge Nu . dip. mom. ----------------------------------------------------------------------------------------- 8 bottom 00 ( 50% ) 3839 ( 50% ) 3 64.A1311111110.A13111110.A13111110.A1 44top 3.34434 eeeee00 ( 50% ) 3839 ( 50% ) 3 64.A1311111110.A13111110.A13111362.83 *dimer 29 (100% ) 32667(100% ) 301 8300311111110.A13111110.A13111362.83 ===============8Geometry Init2aliza 2 =============== 44Ac 2ve geometry: "dimer" 44Found 7 linear dependencies. Numb of atomic orbital--116= 260 Numb of mol cular orbital--=- 03 =======================================================- 3.34434 System parameter- 3.344343----------------3629100No. atom--1167777777777: -2 C .Wavef4z 2 type777777: spin polarized629100No. alpha electrons7777: 65 No. beta electrons77777: 6- 3.Total no. electrons7777: 120 3System charge : - 3.34434 32e integrals 3.34434 3-----------3629100tol2e forereal part.of Fock matrix:10 A00E-08-29100tol2e foreimag part.of Fock matrix:10 A00E-12 C 3.34434 333333Propaga 2 parameter- 3.344343.344343----------------3----3629100End time (tmax) 3.344:15 A00E+02 au 8 c095E+01 f- Time step (dt) 3.3447: - A00E-01 au 8 ff8378E-03 f- No. time steps (nt) 3: 2522 C .Progaga 2 method3447: -nd ord Magnu--w/ self-consiste interpolat2 Exp e ia 2 method3: Adap 2ve contrac 2ve power series C 3.34434 333333 Tol ance- 3.344343.3443434343---------- Zero / comparis / check tol ance :10 A00E-08-29100Series convergence tol ance 3.3447: 0 A00E-12 CCCCCInterpolat2 convergence tol ance :10 A00E-07 CCCCCReqd no. zero term--in series 3.3447: 3 CCCCCReqd no. zero term--in interpolat2 :10 C 3.34434 33Output and checking0parameter- 3.344343.34------------------------------ 8 Qua ites to print :1messages, dipol , field, energy, charge, No. print poi s 3: 2522 (once every 1 time steps) No. check--11677777:100 (once every .168time steps) No. re-tart.poi s : 100 (once every .18time steps) Checking0level77777:10 (checkpoi s only) C .Profiling0-11677777:1No C Dipole and quadrupole matrices ------------------------------ C9 of mass 8 ( 368197E-074997.3102E-06, 2.8346E+00) C .norm[D_x]16= 8.8081E+ norm[D_y]16= 9 c083E+ norm[D_z]16= 1.7277E+02 norm[Q_xx]1n17 4830E+02 norm[Q_xy]6= 1.6354E+02 norm[Q_xz] 8 ff9719E+02 norm[Q_yy]1n17 7409E+02 norm[Q_yz]1n17 7529E+02 norm[Q_zz]1n1968166E+02 3.34Applied field- 3.34-------------- (n e specified) 3.3Excita 2 rule- 3.3---------------- (n e specified--system will not be excited) 3.33333333333333333333333Open shell propaga 2 3.33333333333333333333333---------------------- Init2alestate: Imported open shell MO eigenv004 s -------------------------------------------------- 9---- 8 4 2450.upa 7 4 Eigenvalue [au] -------------------------------------------- 3.331 3.3313003111111-1.42345179E+ 2 3.3313003111111-1.42344983E+ 3 3.3313003111111-1.42342190E+ 4 3.3313003111111-1.42341065E+ 5 3.3313003111111-1.0142t659E+ 6 3.3313003111111-1.01406557E+ 7 3.3313003111111-1.01469569E+ 8 3.3313003111111-1.01468991E+ 9 3.3313003111111-1.01465345E+ 113111111113003111111-1.01462A00E+0 11 3.3313003111111-9 14-39565E 3.312 3.3313003111111-9.06509702E-0 3.313 3.3313003111111-9.38208174E-0 3.314 3.3313003111111-9.30635784E-0 3.315 3.3313003111111-8.19350.16E-0 3.316 3.3313003111111-7.19to3057E-0 3.317 3.3313003111111-5.87404558E-0 3.318 3.3313003111111-5 744i 03E-0 3.319 3.3313003111111-5 2271594E-0 3.3213111111113003111111-3.98234228E-0 3.321 3.3313003111111-- 00099013E-0 3.322 3.3313003111111-3684 8211E-0 3.323 3.3313003111111-22457854i E-0 3.324 3.3313003111111-3fi 098997E-0 3.325 3.3313003111111-3.25557764E-0 3.326 3.3313003111111-ffi 491840E-0 3.327 3.3313003111111-ffi 363957E-0 3.328 3.3313003111111-3. 8289709E-0 3.329 3.3313003111111- 50i554i99E-0 3.3313111111113003111111-3.00 3.959E-0 3.331 3.3313003111111-2.871242t1E-0 3.332 3.3313003111111-2.240i 030E-0 3.333 3.3313003111111-1.10761872E-0 3.334 3.3313003111111-1.44457323E+ 35 3.3313003111111-1.44457119E+ 36 3.3313003111111-1.444543i E+ 37 3.3313003111111-1.44453213E+ 38 3.3313003111111-1.00989254E+0 39 3.3313003111111-1.0098486 E+ 413111111113003111111-1.03 36736E+ 41 3.3313003111111-1.03 36143E+ 42 3.3313003111111-1.03 32583E+ 43 3.3313003111111-1.03 29149E+ 44 3.3313003111111-1.19599267E+ 2 C 3.345 3.3313003111111-1.09358613E+ 2 C 3.346 3.3313003111111-1.08958435E+ 2 C 3.347 3.3313003111111-1.086 0412E+ 2 C 3.348 3.3313003111111-1.02577617E+ 2 C 3.349 3.3313003111111-9fi 026885E 3.3513111111113003111111-7.95366507E-0 3.351 3.3313003111111-7.218283i E-0 3.352 3.3313003111111---- 871622E-0 3.353 3.3313003111111-5.87488199E-0 3.354 3.3313003111111-5245962A34E-0 3.355 3.3313003111111- 15 88 505E 3.356 3.3313003111111-5 8750039E-0 3.357 3.3313003111111-5.08180 8E-0 3.358 3.3313003111111-5 2889527E-0 3.359 3.3313003111111-ff97728830E-0 3.3613111111113003111111-4.89763829E-0 3.361 3.3313003111111-4.86551758E-0 3.362 3.3313003111111-4.84451618E-0 3.363 3.3313003111111-4.82628877E-0 3.364 3.3313003111111-4.69719962E-0 3.365 3.3313003111111-3.95193563E-0 3.366 3.330.A131111133133469600 E-0 3.367 3.330.A1311111331352 03191E-0 3.368 3.330.A13111113313580-- 03E-0 3.369 3.330.A1311111331359565888E-0 3.371311111110.A1311111331362798030E-0 3.371311111110.A1311111331377677261E-0 3.372311111110.A13111113313795219t E-0 3.373 07oooo0.A131111133138839851 E-0 3.374 07oooo0.A131111133138969670 E-0 3.375 07oooo0.A13111113313908o3459E-0 3.376 3.330.A1311111331397447299E-0 3.377 3.330.A131111133139903i 40E-0 3.378 3.330.A1311111332.10793143E-0 3.379 3.330.A131111133215 879431E-0 3.381311111110.A1311111332.220to180E-0 3.381311111110.A1311111332.29083166E-0 3.382311111110.A131111133ffi 748610E-0 3.383 07oooo0.A1311111332.539.7605E 3.384 07oooo0.A1311111332486743505E 3.385 07oooo0.A1311111333680o30440E-0 3.386 3.330.A1311111332.8453 342E-0 3.387 3.330.A1311111332--- 30145E 3.388 3.330.A1311111332.91933596E-0 3.389 3.330.A1311111332192811358E-0 3.391311111110.A131111133ffi 32t603E-0 3.391311111110.A1311111333fi 8460o3E-0 3.392311111110.A1311111333fi5065877E-0 3.393 07oooo0.A131111133- 07931949E-0 3.394 07oooo0.A1311111333683785681E-0 3.395 07oooo0.A1311111333680.54i69E-0 3.396 3.330.A1311111333820041142E-0 3.397 3.330.A1311111333.86781130E-0 3.398 3.330.A1311111337 4 25 813E-0 3.399 3.330.A1311111333.93456340E-0 3.100311111110.A1311111333.9594 5o6E-0 3.101311111110.A1311111333f984 3618E-0 3.102311111110.A13111113341 5087625E-0 3.103 07oooo0.A1311111337 4 120637E-0 3.104 07oooo0.A131111133 60844005E-0 3.105 07oooo0.A1311111334.178393 2E-0 3.106 3.330.A1311111334.306584t1E-0 3.4-7.3 3.330.A1311111334.355237 3E-0 3.4-8 3.330.A13111113343i 3 3479E-0 3.4-9 3.330.A1311111334.44283498E-0 3.110311111110.A131111133ffi 700 07E-0 3.111311111110.A1311111334.84768377E-0 3.112311111110.A13111113341901302o3E-0 3.113 07oooo0.A1311111337 950.2822E-0 3.114 07oooo0.A131111133 to446858E-0 3.115 07oooo0.A1311111335.82373939E-0 3.416 3.330.A1311111336352325422E-0 3.117.3 3.330.A13111113383588553 1E-0 3.418 3.330.A1311111339.49793362E-0 3.119 3.330.A131111133 617778E-0 3.120311111110.A131111133 3.9966E-0 3.121311111110.A1311111331300927907E+ 2 C 3.122311111110.A131111133130240i457E+ 2 C 3.123 07oooo0.A1311111331303821856E+ 2 C 3.124 07oooo0.A13111113313 50.5021E+ 2 C 3.125 07oooo0.A13111113313060.-916E+ 2 C 3.126 3.330.A131111133134 133627E+ 2 C 3.127 3.330.A1311111331307199780E+ 2 C 3.128 3.330.A13111113313m7317290E+ 2 C 3.129 3.330.A131111133130 0.1483E+ 2 C 3.130311111110.A1311111331.16390740E+ 2 C 3.131311111110.A1311111331318553786E+ 2 C 3.132311111110.A131111133132143i 24E+ 2 C 3.133 07oooo0.A1311111331322911320E+ 2 C 3.134 07oooo0.A1311111331324846548E+ 2 C 3.135 07oooo0.A1311111331330752996E+ 2 C 3.136 3.330.A1311111331330978836E+ 2 C 3.137 3.330.A131111133133 381829E+02 C 3.138 3.330.A13111113313489283i9E+02 C 3.139 3.330.A1311111331350495 59E+02 C 3.140311111110.A1311111331.52744546E+ 2 C 3.141311111110.A13111113313551i 737E+ 2 C 3.142311111110.A1311111331356238016E+ 2 C 3.143 07oooo0.A131111133135800.524E+ 2 C 3.144 07oooo0.A1311111331358350753E+ 2 C 3.145 07oooo0.A1311111331360283351E+ 2 C 3.146 3.330.A1311111331360458944E+ 2 C 3.147 3.330.A1311111331362302o73E+ 2 C 3.148 3.330.A131111133136295183iE+ 2 C 3.149 3.330.A1311111331364546260E+ 2 C 3.150311111110.A1311111331.73769969E+02 C 3.151311111110.A1311111331374132996E+ 2 C 3.152311111110.A1311111331388124908E+ 2 C 3.153 07oooo0.A1311111332.06370o34E+ 2 C 3.154 07oooo0.A1311111332408625749E+02 C 3.155 07oooo0.A131111133361267 304E+ 2 C 3.156 3.330.A1311111332.2481179iE+ 2 C 3.157 3.330.A1311111333.13700872E+ 2 C 3.158 3.330.A1311111337 24700924E+ 2 C 3.159 3.330.A1311111333.44903 3iE+ 2 C 3.160311111110.A131111133368016754iE+ 2 C 3.161311111110.A13111113-1.63130779E-0 3.462311111110.A13111113-3.07102836E-02 3.163 07oooo0.A13111113-3.05541619E-02 3.164 07oooo0.A1311111336.110291t E-03 3.165 07oooo0.A1311111339 14- 5013E-03 3.166 3.330.A1311111331346905186E-02 3.167 3.330.A1311111333.19780978E-02 3.168 3.330.A1311111337 29865226E-02 3.169 3.330.A1311111334.14230890E-02 3.171311111110.A13111113343i7723778E-02 3.171311111110.A1311111336 078 5070E-02 3.172311111110.A1311111337.111819t E-02 3.173 07oooo0.A1311111337.4 846196E-02 3.174 07oooo0.A1311111338.05268626E-02 3.175 07oooo0.A1311111338--2 13395E-02 3.176 3.330.A1311111338 07950510E-02 3.177 3.330.A1311111339.40 09530E-02 3.178 3.330.A13111113313m 596659E-0 3.179 3.330.A1311111331346823251E-0 3.481311111110.A1311111331.35575026E-0 3.181311111110.A1311111331.3o10t783E-0 3.182311111110.A131111133133910t2o3E-0 3.183 07oooo0.A1311111331.42449854E-0 3.184 07oooo0.A1311111331349142945E 3.185 07oooo0.A13111113313606o1805E 3.186 3.330.A1311111331373143601E-0 3.487 3.330.A1311111331373 6239E-0 3.488 3.330.A1311111331384216856E-0 3.189 3.330.A1311111331397683558E-0 3.191311111110.A13111113324090261 2E-0 3.191311111110.A131111133----t814-2E-0 3.192311111110.A131111133ff469835-2E-0 3.193 07oooo0.A1311111332.50654133E-0 3.194 07oooo0.A1311111332.55052125E-0 3.195 07oooo0.A1311111332.55 6339E-0 3.496 3.330.A1311111332.61770769E-0 3.497 3.330.A1311111332-64366540E-0 3.198 3.330.A131111133---4 3305E 3.199 3.330.A1311111332373530833E 3.200311111110.A1311111332378814914E 3.201311111110.A131111133--92337191E-0 3.202311111110.A131111133--93152945E 3.203 07oooo0.A131111133--96952977E-0 3.204 07oooo0.A131111133ffi 058661E-0 3.205 07oooo0.A1311111333609231737E-0 3.206 3.330.A131111133382o748974E 3.207 3.330.A1311111333.33269877E-0 3.208 3.330.A1311111337 36927707E-0 3.209 3.330.A1311111333.42573214E 3.210311111110.A1311111333.63060534E 3.211311111110.A1311111333f97589328E-0 3.212311111110.A1311111334146039380E-0 3.213 07oooo0.A131111133 73085479E-0 3.214 07oooo0.A1311111337360i 3054E 3.215 07oooo0.A1311111338-08149183E-0 3.216 3.330.A1311111338fi 339469E-0 3.217.3 3.330.A1311111338324193594E 3.218 3.330.A1311111338.46910140E 3.219 3.330.A1311111338.54823676E-0 3.220311111110.A1311111338360-t891tE-0 3.221311111110.A1311111338.75795120E 3.222311111110.A1311111338.794 5830E 3.223 07oooo0.A1311111338.95384376E-0 3.224 07oooo0.A1311111338.97963778E-0 3.225 07oooo0.A1311111339 1183179iE-0 3.226 3.330.A1311111339.87073889E-0 3.227 3.330.A1311111339.9859831iE-0 3.228 3.330.A13111113313m -99435E+ 2 C 3.229 3.330.A1311111331305356709E+02 C 3.230311111110.A1311111331.05437572E+ 2 C 3.231311111110.A1311111331311415-25E+ 2 C 3.232311111110.A131111133131314-396E+ 2 C 3.233 07oooo0.A1311111331.15692663E+ 2 C 3.234 07oooo0.A1311111331334970780E+ 2 C 3.235 07oooo0.A1311111331333777364E+ 2 C 3.236 3.330.A1311111331335833619E+02 C 3.237 3.330.A131111133133o744979E+02 C 3.238 3.330.A1311111331339.11328E+02 C 3.239 3.330.A1311111331340 94216E+02 C 3.240311111110.A1311111331.410350 9E+02 C 3.241311111110.A13111113313424987 9E+02 C 3.242311111110.A1311111331343543659E+02 C 3.243 07oooo0.A1311111331.45601872E+ 2 C 3.244 07oooo0.A1311111331346.11292E+ 2 C 3.245 07oooo0.A1311111331347t26618E+02 C 3.246 3.330.A1311111331355094238E+02 C 3.247 3.330.A1311111331355899356E+02 C 3.248 3.330.A131111133136900603iE+ 2 C 3.249 3.330.A13111113313870o3240E+ 2 C 3.250311111110.A1311111331.88309468E+02 C 3.251311111110.A13111113313938985i9E+02 C 3.252311111110.A131111133 5928007E+ 2 C 3.253 07oooo0.A1311111332.05492828E+02 C 3.254 07oo(linearly dependent; removed)3462910000255 07oo(linearly dependent; removed)3462910000256 07oo(linearly dependent; removed)3462910000257 07oo(linearly dependent; removed)3462910000258 07oo(linearly dependent; removed)3462910000259 07oo(linearly dependent; removed)3462910000260311111(linearly dependent; removed)3462 9---- 8 4 2450.upa 7 4 Eigenvalue [au] -------------------------------------------- 3.331 3.3313003111111-1.42312227E+ 2 3.3313003111111-1.42312020E+ 3 3.3313003111111-1.42309241E+ 4 3.3313003111111-1.42308115E+ 5 3.3313003111111-1.0156291tE+ 6 3.3313003111111-1.01558-23E+ 7 3.3313003111111-1.01483324E+0 8 3.3313003111111-1.01482744E+ 9 3.3313003111111-1.01478951E+ 113111111113003111111-1.01475674E+ 11 3.3313003111111-9 09 12088E-0 3.312 3.3313003111111-9.01719307E-0 3.313 3.3313003111111-8.98310383E-0 3.314 3.3313003111111-8.95778359E-0 3.315 3.3313003111111-8.06881841E-0 3.316 3.3313003111111-7.05875946E-0 3.317 3.3313003111111-5.84389955E 3.318 3.3313003111111-5 4083135E 3.319 3.3313003111111-ff99 14842E-0 3.3213111111113003111111-3.78108437E-0 3.321 3.3313003111111-- 36188149E-0 3.322 3.3313003111111-3629455745E 3.323 3.3313003111111-2226608742E-0 3.324 3.3313003111111-3f25668109E-0 3.325 3.3313003111111-3.19625276E-0 3.326 3.3313003111111-ffi17i 336E-0 3.327 3.3313003111111-ff01292591E-0 3.328 3.3313003111111-2-0.417849E-0 3.329 3.3313003111111-2-07810071E-0 3.3313111111113003111111-2-04142171E-0 3.331 3.3313003111111-2.84752832E-0 3.332 3.3313003111111-1.820947t3E-0 3.333 3.3313003111111-1.44457323E+ 34 3.3313003111111-1.44457119E+ 35 3.3313003111111-1.444543i E+ 36 3.3313003111111-1.44453213E+ 37 3.3313003111111-1.00989254E+0 38 3.3313003111111-1.0098486 E+ 39 3.3313003111111-1.00 36736E+ 413111111113003111111-1.03 36143E+ 41 3.3313003111111-1.03 32583E+ 42 3.3313003111111-1.03 29149E+ 43 3.3313003111111-1.10599267E+ 2 C 3.344 3.3313003111111-1.09358613E+ 2 C 3.345 3.3313003111111-1.08958435E+ 2 C 3.346 3.3313003111111-1.086 0412E+ 2 C 3.347 3.3313003111111-1.02577617E+ 2 C 3.348 3.3313003111111-9fi 026885E 3.349 3.3313003111111-7.95366506E-0 3.3513111111113003111111-7.218283i E-0 3.351 3.3313003111111-7.- 871621E-0 3.352 3.3313003111111-5.8748819 E-0 3.353 3.3313003111111-5.45962A33E-0 3.354 3.3313003111111-525 88 505E 3.355 3.3313003111111- 1 8750040E-0 3.356 3.3313003111111-5 8180 9E-0 3.357 3.3313003111111-5.02889528E-0 3.358 3.3313003111111-ff97728830E-0 3.359 3.3313003111111-ff89763810E-0 3.3613111111113003111111-4.86551758E-0 3.361 3.3313003111111-4.84451618E-0 3.362 3.3313003111111-4.82628878E-0 3.363 3.3313003111111-4.69719963E-0 3.364 3.3313003111111-3f9519356 E-0 3.365 07oooo0.A1311111335.20850532E-02 3.366 3.330.A131111133133540o0toE-0 3.367 3.330.A1311111331356109012E-0 3.368 3.330.A1311111331359649243E-0 3.369 3.330.A1311111331359 3371E-0 3.371311111110.A1311111331362952976E-0 3.371311111110.A13111113313791 to78E-0 3.372311111110.A1311111331388514887E-0 3.373 07oooo0.A1311111331389778497E-0 3.374 07oooo0.A1311111331390459178E-0 3.375 07oooo0.A1311111331393623555E 3.376 3.330.A131111133139- 50766E-0 3.377 3.330.A1311111332fi1294659E-0 3.378 3.330.A1311111332.1294 590E-0 3.379 3.330.A1311111332153939089E-0 3.381311111110.A1311111332.22527806E-0 3.381311111110.A1311111332.2859 089E-0 3.382311111110.A131111133ffi 23421 E-0 3.383 07oooo0.A1311111332.62747021E-0 3.384 07oooo0.A1311111332489461625E-0 3.385 07oooo0.A1311111333680997831E-0 3.386 3.330.A1311111332.86001625E-0 3.387 3.330.A1311111332---921133E 3.388 3.330.A1311111332.93 28083E-0 3.389 3.330.A1311111332195923132E-0 3.391311111110.A131111133ff27653547E-0 3.391311111110.A1311111333fi 5o8764E-0 3.392311111110.A1311111333fi5412957E-0 3.393 07oooo0.A131111133- 091578 5E-0 3.394 07oooo0.A1311111333685070260E-0 3.395 07oooo0.A1311111333687231877E-0 3.396 3.330.A131111133388 3.9045E-0 3.397 3.330.A1311111333.87344533E-0 3.398 3.330.A1311111337 91 1731tE-0 3.399 3.330.A1311111333.94539696E 3.101311111110.A131111133ff961 .- 4E-0 3.101311111110.A1311111333f99.11451E-0 3.402311111110.A13111113341 7897505E 3.103 07oooo0.A1311111337 491687o6E-0 3.104 07oooo0.A131111133 4 5o0667E-0 3.105 07oooo0.A1311111334.25166654E-0 3.106 3.330.A1311111334.34194541E-0 3.4-7.3 3.330.A1311111334.38759569E-0 3.4-8 3.330.A13111113343i9102966E-0 3.1-9 3.330.A1311111334.44o06929E-0 3.411311111110.A1311111334.784129-2E-0 3.111311111110.A1311111334.89277976E-0 3.112311111110.A131111133419084i 02E-0 3.113 07oooo0.A1311111337 96217850E-0 3.114 07oooo0.A1311111335.0315 816E-0 3.115 07oooo0.A1311111335.855321o3E-0 3.116 3.330.A1311111336359736506E-0 3.117.3 3.330.A1311111338359950366E-0 3.118 3.330.A1311111339.51875860E-0 3.119 3.330.A131111133 1643i78E-0 3.120311111110.A131111133 481629E-0 3.421311111110.A1311111331301344358E+ 2 C 3.122311111110.A1311111331302283307E+ 2 C 3.123 07oooo0.A1311111331304023171E+ 2 C 3.124 07oooo0.A13111113313 594644iE+ 2 C 3.125 07oooo0.A1311111331305835304E+ 2 C 3.126 3.330.A131111133134 87325E+ 2 C 3.127 3.330.A1311111331307262575E+ 2 C 3.128 3.330.A13111113313m8720204E+ 2 C 3.129 3.330.A1311111331310188980E+ 2 C 3.130311111110.A1311111331.16433305E+ 2 C 3.131311111110.A1311111331319990350E+ 2 C 3.132311111110.A1311111331321759585E+ 2 C 3.133 07oooo0.A1311111331322875419E+02 C 3.134 07oooo0.A131111133132557019iE+ 2 C 3.135 07oooo0.A1311111331330861316E+ 2 C 3.136 3.330.A131111133133539409iE+ 2 C 3.137 3.330.A131111133133 431320E+ 2 C 3.138 3.330.A1311111331350231217E+ 2 C 3.139 3.330.A1311111331351792797E+ 2 C 3.140311111110.A1311111331.54057070E+ 2 C 3.141311111110.A13111113313555i 052E+ 2 C 3.142311111110.A1311111331357547187E+ 2 C 3.143 07oooo0.A1311111331358614199E+02 C 3.144 07oooo0.A1311111331358716361E+ 2 C 3.145 07oooo0.A1311111331360533057E+ 2 C 3.146 3.330.A1311111331360756548E+ 2 C 3.147 3.330.A1311111331362565230E+ 2 C 3.148 3.330.A1311111331363252884E+ 2 C 3.149 3.330.A1311111331364861666E+ 2 C 3.150311111110.A1311111331.7361344iE+ 2 C 3.151311111110.A1311111331374612169E+02 C 3.152311111110.A131111133138843529-E+ 2 C 3.153 07oooo0.A1311111332.06393394E+ 2 C 3.154 07oooo0.A1311111332409626505E+ 2 C 3.155 07oooo0.A1311111333612768609E+02 C 3.156 3.330.A1311111332.26114041E+ 2 C 3.157 3.330.A1311111333.143 2981E+ 2 C 3.158 3.330.A1311111337 25340614E+ 2 C 3.159 3.330.A1311111333.4559 011E+ 2 C 3.160311111110.A1311111333680726547E+ 2 C 3.161311111110.A13111113-1.63130780E-0 3.462311111110.A13111113-3.07102843E-02 3.163 07oooo0.A13111113-3.05541620E-02 3.164 07oooo0.A1311111336.110291t8E-03 3.165 07oooo0.A1311111339 14- 5077E-03 3.166 3.330.A1311111331346905185E-02 3.167 3.330.A1311111333.19780979E-02 3.168 3.330.A1311111337 29865226E-02 3.169 3.330.A1311111334.14230889E-02 3.171311111110.A13111113343i7723777E-02 3.171311111110.A1311111336 078 5076E-02 3.172311111110.A1311111337.111819t E-02 3.173 07oooo0.A1311111337.4 846196E-02 3.174 07oooo0.A1311111338.05268626E-02 3.175 07oooo0.A1311111338--2 13400E-02 3.176 3.330.A1311111338 07950510E-02 3.177 3.330.A1311111339.40 09531E-02 3.178 3.330.A13111113313m 596659E-0 3.179 3.330.A1311111331346823251E-0 3.481311111110.A1311111331.35575024E-0 3.181311111110.A1311111331.3o10t783E-0 3.182311111110.A131111133133910t2o3E-0 3.183 07oooo0.A1311111331.42449854E-0 3.184 07oooo0.A1311111331349142945E 3.185 07oooo0.A13111113313606o1806E-0 3.186 3.330.A1311111331373143601E-0 3.487 3.330.A1311111331373 6239E-0 3.488 3.330.A1311111331384216856E-0 3.189 3.330.A1311111331397683558E-0 3.191311111110.A13111113324090261 2E-0 3.191311111110.A131111133----t814-2E-0 3.192311111110.A131111133ff469835-2E-0 3.193 07oooo0.A1311111332.50654134E-0 3.194 07oooo0.A1311111332.55052125E-0 3.195 07oooo0.A1311111332.55 6339E-0 3.496 3.330.A1311111332.61770769E-0 3.497 3.330.A1311111332-64366540E-0 3.198 3.330.A131111133---4 3305E 3.199 3.330.A1311111332373530833E-0 3.201311111110.A1311111332378814914E 3.201311111110.A131111133--92337191E-0 3.202311111110.A131111133--93152946E-0 3.203 07oooo0.A131111133--96952977E-0 3.204 07oooo0.A131111133ffi 058661E-0 3.205 07oooo0.A1311111333609231737E-0 3.206 3.330.A131111133382o748974E 3.207 3.330.A1311111333.33269877E-0 3.208 3.330.A1311111337 36927707E-0 3.209 3.330.A1311111333.42573214E 3.210311111110.A1311111333.63060533E-0 3.211311111110.A1311111333f97589328E-0 3.212311111110.A1311111334146039381E-0 3.213 07oooo0.A131111133 73085479E-0 3.214 07oooo0.A1311111337360i 3055E 3.215 07oooo0.A1311111338-08149184E 3.216 3.330.A1311111338fi 339469E-0 3.217.3 3.330.A1311111338324193594E 3.218 3.330.A1311111338.46910141E-0 3.219 3.330.A1311111338.54823676E-0 3.220311111110.A1311111338360-t891tE-0 3.221311111110.A1311111338.75795121E-0 3.222311111110.A1311111338.794 5831E-0 3.223 07oooo0.A1311111338.95384377E-0 3.224 07oooo0.A1311111338.97963778E-0 3.225 07oooo0.A1311111339 1183179iE-0 3.226 3.330.A1311111339.87073889E-0 3.227 3.330.A1311111339.98598314E 3.228 3.330.A13111113313m -99435E+ 2 C 3.229 3.330.A1311111331305356709E+02 C 3.230311111110.A1311111331.05437572E+ 2 C 3.231311111110.A1311111331311415-25E+ 2 C 3.232311111110.A131111133131314-396E+ 2 C 3.233 07oooo0.A1311111331.15692663E+ 2 C 3.234 07oooo0.A1311111331334970780E+ 2 C 3.235 07oooo0.A1311111331333777364E+ 2 C 3.236 3.330.A1311111331335833619E+02 C 3.237 3.330.A131111133133o744979E+02 C 3.238 3.330.A1311111331339.11328E+02 C 3.239 3.330.A13111113 1340 94216E+02 C 3.240311111110.A1311111331.410350 9E+02 C 3.241311111110.A13111113313424987 9E+02 C 3.242311111110.A1311111331343543659E+02 C 3.243 07oooo0.A1311111331.45601872E+ 2 C 3.244 07oooo0.A1311111331346.11292E+ 2 C 3.245 07oooo0.A1311111331347t26618E+02 C 3.246 3.330.A1311111331355094238E+02 C 3.247 3.330.A1311111331355899356E+02 C 3.248 3.330.A131111133136900603iE+ 2 C 3.249 3.330.A13111113313870o3240E+ 2 C 3.250311111110.A1311111331.88309468E+02 C 3.251311111110.A13111113313938985i9E+02 C 3.252311111110.A131111133 5928007E+ 2 C 3.253 07oooo0.A1311111332.05492828E+02 C 3.254 07oo(linearly dependent; removed)3462910000255 07oo(linearly dependent; removed)3462910000256 07oo(linearly dependent; removed)3462910000257 07oo(linearly dependent; removed)3462910000258 07oo(linearly dependent; removed)3462910000259 07oo(linearly dependent; removed)3462910000260311111(linearly dependent; removed)3462 Integral file = ./scratch/tcne.aoi s.02 CRecord size in double--= 65536 No. of integs per rec -= 87266 0Max. records in memory = .3739 07Max. records in file =.15454168 No. of bits per label77=111113316 No. of bits per value 7=111113364 - #quartets1n17 350D+07 #integrals =33.866D+08 #direct7=110.A% #cached =100.t% - File balance: exchanges=11112231moved= 3.224 time=ooo0.A - Grid_pts1file = ./scratch/tcne.gridp s.02 CRecord size in double--= 12289 3.33No. of grid_pts1per rec -= 3070 0Max. records in memory = .14 07ooooMax. recs in file =. 82416315- Grid integra ed density: o1 90 15755012 CRequested integra 2 accuracy: 0.10E-06 : oo00 131111133###3Propaga 2 -tarted ### Grid integra ed density: o1 90 15755012 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811624797 CRequested integra 2 accuracy: 0.10E-06 : oo00 131111133###3Check--passed ### : oo00 13111.267 o3279851E+023 07o# Enuc : oo00 131-3.7335 0583173E+023 07o# Ecore : oo00 13111.6950.6100356E+023 07o# Ecoul : oo00 131-13188794574700E+ 22 07o# Exc(1) : oo00 131100 11111111E+ 20 07o# Exc(2) : oo00 131-8.898796604359E+022 07o# Etot : oo00 13116.056867455142E-004 07o# Eadded : oo00 131-3.7 9948001634E+ 21 07o# Charge [bottom] (alpha spin) : oo00 131-3.7 141869036E+ 21 07o# Charge [top] (alpha spin) : oo00 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo00 131-3.199865509741E+ 21 07o# Charge [bottom] (beta spin) : oo00 131-3.7 124199304E+ 21 07o# Charge [top] (beta spin) : oo00 131-63391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo00 131-63499813511375E+ 21 07o# Charge [bottom] (total spin) : oo00 131-63400166068340E+ 21 07o# Charge [top] (total spin) : oo00 131-1.289997957972E+022 07o# Charge [dimer] (total spin) : oo00 13137365670.959505E 21 07o# : oo00 13111. 21778660115E-004 -- 396765548995E-004 -- 603683089050E-022 07o# Dipole mome [bottom] (alpha spin) : oo00 131373948932740616E-005 -- 364.11419275E-004 -- 6030364.59 8E-022 07o# Dipole mome [bottom] (beta spin) : oo00 1313361706487073i E-004 - 79001859094E 04 -7.143670697075E-022 07o# Dipole mome [bottom] (total spin) : oo00 13134680o686-39210E-005 -2.70o989181560E-004 01.812318548788E+022 07o# Dipole mome [top] (alpha spin) : oo00 131 5.1438675605o6E-005 -2.862586364092E-004 01.812335232923E+ 22 07o# Dipole mome [top] (beta spin) : oo00 1313133611301132i E-004 -9.485904363515E-005 -- 603811481049E-021 07o# Dipole mome [top] (total spin) : oo00 13135.708163039316E-005 -5.349614130985E-004 01.8143195086-6E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo00 1313ff960053797014E 05 -5.412t65514282E-004 01.814327506059E+022 07o# Dipole mome [dimer] (beta spin) : oo00 13131371477523058 E-004 -13396809426879E-004 03.857244354612E-022 07o# Dipole mome [dimer] (total spin) : oo00 1313 07o###3No applied E-field ### : oo00 1311 07o###3Saved re-tart.poi ### Grid integra ed density: o1 8.999811661041 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811665245 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811665285 CRequested integra 2 accuracy: 0.10E-06 : oo002 13111.267 o3279851E+023 07o# Enuc : oo002 131-3.7335261 8197E+023 07o# Ecore : oo002 13111.695046591092E+023 07o# Ecoul : oo002 131-13188733889193E+ 22 07o# Exc(1) : oo002 131100 11111111E+ 20 07o# Exc(2) : oo002 131-8.898796571736E+ 22 07o# Etot : oo002 13116.089290122410E-004 07o# Eadded : oo002 131-3.7 9943179129E+021 07o# Charge [bottom] (alpha spin) : oo002 131-3.7 146691541E+ 21 07o# Charge [top] (alpha spin) : oo002 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo002 131-3.199813602681E+ 21 07o# Charge [bottom] (beta spin) : oo002 131-3.7 .76076364E+ 21 07o# Charge [top] (beta spin) : oo002 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo002 131-6.499756811810E+ 21 07o# Charge [bottom] (total spin) : oo002 131-6.4 222270o905E+ 21 07o# Charge [top] (total spin) : oo002 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo002 131173666507866791E-021 07o# : oo002 13119.43 32905283iE-005 -- 478222833717E-004 - 538116662537E-021 07o# Dipole mome [bottom] (alpha spin) : oo002 131173378680071035E-005 -- 446389948074E-004 - 532700428361E-021 07o# Dipole mome [bottom] (beta spin) : oo002 1313 55177685865E-004 - 2426270o2580E-004 -5.064572209110E-001 07o# Dipole mome [bottom] (total spin) : oo002 13114.113809 81418E-005 -2.834424849762E-004 01.809932338304E+ 22 07o# Dipole mome [top] (alpha spin) : oo002 13114.627509755406E-005 -2.926999378623E-004 01.809935644996E+ 22 07o# Dipole mome [top] (beta spin) : oo002 13111.258108687905E-004 -13079439118996E-004 -8.391610791735E-021 07o# Dipole mome [top] (total spin) : oo002 13115.680776791306E-005 -5.346903044980E-004 01.814282272335E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo002 13113.934061697186E-005 -5.408581951780E-004 01.814293429028E+022 07o# Dipole mome [dimer] (beta spin) : oo002 131313709437795436E-004 -13391514778000E-004 03.144130528591E-022 07o# Dipole mome [dimer] (total spin) : oo002 1313 07o###3No applied E-field ### Grid integra ed density: o1 8.99981162 553 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811619932 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811619983 CRequested integra 2 accuracy: 0.10E-06 : oo004 13111.267 o3279851E+023 07o# Enuc : oo004 131-3.733510604817E+023 07o# Ecore : oo004 13111.695032908537E+023 07o# Ecoul : oo004 131-131887525607 9E+022 07o# Exc(1) : oo004 131100 11111111E+ 20 07o# Exc(2) : oo004 131-8.89879680.583E+ 22 07o# Etot : oo004 13116.83644i453722E-004 07o# Eadded : oo004 131-3.7 9993044723E+ 21 07o# Charge [bottom] (alpha spin) : oo004 131-3.199996825968E+021 07o# Charge [top] (alpha spin) : oo004 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo004 131-3.199739967128E+021 07o# Charge [bottom] (beta spin) : oo004 131-3.7 2258741917E+021 07o# Charge [top] (beta spin) : oo004 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo004 131-6.49980.011831E+ 21 07o# Charge [bottom] (total spin) : oo004 131-6.4 2255567885E+ 21 07o# Charge [top] (total spin) : oo004 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo004 131173684251014417E-021 07o# : oo004 13119.01885480 041E-005 -- 4458-2266227E-004 - 821899676379E-021 07o# Dipole mome [bottom] (alpha spin) : oo004 13116.09 815305920E-005 -- 414305563165E-004 - 813992619710E-001 07o# Dipole mome [bottom] (beta spin) : oo004 131313975253784483E-004 - 178160729770E-004 -5.62949741 301E-001 07o# Dipole mome [bottom] (total spin) : oo004 13133.669149359498E-005 -2.822305466985E-004 01.810188285174E+ 22 07o# Dipole mome [top] (alpha spin) : oo004 13137 4 1903 51988E-005 -2.907521124987E-004 01.810138169667E+ 22 07o# Dipole mome [top] (beta spin) : oo004 13131314- 82044224E-004 -13047841482951E 04 -7.940738350734E-021 07o# Dipole mome [top] (total spin) : oo004 13135.654968442096E-005 -5.3460491891 2E-004 01.814190129051E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo004 13133.912404401216E-005 -5.40 049165467E-004 01.81421 553277E+ 22 07o# Dipole mome [dimer] (beta spin) : oo004 131313704692830922E-004 -133905 8136372E-004 01.393940179389E-022 07o# Dipole mome [dimer] (total spin) : oo004 1313 07o###3No applied E-field ### Grid integra ed density: o1 8.999811563588 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811560.02 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811562373 CRequested integra 2 accuracy: 0.10E-06 : oo006 13111.267 o3279851E+023 07o# Enuc : oo006 131-3.7334477125 9E+023 07o# Ecore : oo006 13111.694947964566E+023 07o# Ecoul : oo006 131-13188531884293E+022 07o# Exc(1) : oo006 131100 11111111E+ 20 07o# Exc(2) : oo006 131-8.898796566115E+ 22 07o# Etot : oo006 13116.094911323090E-004 07o# Eadded : oo006 131-3.3 1456 8171E+ 21 07o# Charge [bottom] (alpha spin) : oo006 131-3.199944242499E+021 07o# Charge [top] (alpha spin) : oo006 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo006 131-3.199586066010E+ 21 07o# Charge [bottom] (beta spin) : oo006 131-3.530403643034E+ 21 07o# Charge [top] (beta spin) : oo006 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo006 131-6.499631694181E+ 21 07o# Charge [bottom] (total spin) : oo006 131-6.402347885534E+ 21 07o# Charge [top] (total spin) : oo006 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo006 13117.701464399056E-021 07o# : oo006 13117.98468206o116E-005 -- 597708534109E-004 -7 446 87413836E-021 07o# Dipole mome [bottom] (alpha spin) : oo006 13115.99953 164847E-005 -- 565303584472E-004 -7 435550928819E-001 07o# Dipole mome [bottom] (beta spin) : oo006 13111.771998296075E-004 - 481077008942E-004 -8 4 553 460867E-021 07o# Dipole mome [bottom] (total spin) : oo006 1311--93761635 069E-005 -2.93961 471398E-004 01.811749328803E+ 22 07o# Dipole mome [top] (alpha spin) : oo006 13113.327126944774E-005 -- 053941943770E-004 01.811619816929E+022 07o# Dipole mome [top] (beta spin) : oo006 13111. 20451102873E-004 -1327157630608 E-004 -4.898-27459575E-021 07o# Dipole mome [top] (total spin) : oo006 13115.59772 9654E-005 -5.342989918180E-004 01.814045592218E+022 07o# Dipole mome [dimer] (alpha spin) : oo006 13113.861159529439E-005 -5.405399650452E-004 01.814079449450E+ 22 07o# Dipole mome [dimer] (beta spin) : oo006 13111.69i541499915E-004 -13384329350283E-004 -13360.664.5383E-022 07o# Dipole mome [dimer] (total spin) : oo006 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.9998115 8132 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811528488 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811528551 CRequested integra 2 accuracy: 0.10E-06 : oo008 13111.267 o3279851E+023 07o# Enuc : oo008 131-3.733420116-25E+ 23 07o# Ecore : oo008 13111.694912534743E+023 07o# Ecoul : oo008 131-1318845-2 1463E+022 07o# Exc(1) : oo008 131100 11111111E+ 20 07o# Exc(2) : oo008 131-8.898796593o74E+ 22 07o# Etot : oo008 13116.00o252545564E-004 07o# Eadded : oo008 131-3.3 1- 823097E+ 21 07o# Charge [bottom] (alpha spin) : oo008 131-3.199909047573E+ 21 07o# Charge [top] (alpha spin) : oo008 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo008 131-3.199365614102E+ 21 07o# Charge [bottom] (beta spin) : oo008 131-3.2 60.094943E+ 21 07o# Charge [top] (beta spin) : oo008 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo008 131-6.499446437199E+021 07o# Charge [bottom] (total spin) : oo008 131-6.400533142516E+ 21 07o# Charge [top] (total spin) : oo008 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo008 13117.72i 02999330E-021 07o# : oo008 13116.709493283275E-005 -- 525189796175E-004 -6.765317386736E-021 07o# Dipole mome [bottom] (alpha spin) : oo008 1311ffi 7343651519E-005 -- 4909o3270512E-004 -6.751566988 9E-001 07o# Dipole mome [bottom] (beta spin) : oo008 13111.522661466566E-004 - 334177957873E-004 -1335100.149296E+ 20 07o# Dipole mome [bottom] (total spin) : oo008 13111.821 84690950E-005 -- 59085149343E-004 01.809533213798E+022 07o# Dipole mome [top] (alpha spin) : oo008 1311----3743817564E-005 -- 111755866326E-004 01.809309900470E+ 22 07o# Dipole mome [top] (beta spin) : oo008 13117.764792243892E-005 -13478355906528E-004 -9.424478923553E-021 07o# Dipole mome [top] (total spin) : oo008 13115 52507400 949E-005 -5.338911306076E-004 01.813855366133E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo008 131336894896753528E-005 -5.401323 46703E-004 01.813904265149E+ 22 07o# Dipole mome [dimer] (beta spin) : oo008 13111.67995062288 E-004 -133762644i5-22E-004 -5 056571274854E-022 07o# Dipole mome [dimer] (total spin) : oo008 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999811418554 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811415907 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811415915 CRequested integra 2 accuracy: 0.10E-06 : oo10 13111.267 o3279851E+023 07o# Enuc : oo10 131-3.73 460972245E+ 23 07o# Ecore : oo10 13111.694967838614E+ 23 07o# Ecoul : oo10 131-1.188598100.28E+022 07o# Exc(1) : oo10 131100 11111111E+ 20 07o# Exc(2) : oo10 131-8.89879664i5-1E+ 22 07o# Etot : oo10 13116.017495-13701E-004 07o# Eadded : oo10 131-3.3 215721025E+ 21 07o# Charge [bottom] (alpha spin) : oo10 131-3.1997741 9646E+ 21 07o# Charge [top] (alpha spin) : oo10 131-63499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo10 131-3.1992298-2616E+ 21 07o# Charge [bottom] (beta spin) : oo10 131-3.2 759508429E+ 21 07o# Charge [top] (beta spin) : oo10 131-63391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo10 131-63499445561441E+021 07o# Charge [bottom] (total spin) : oo10 131-63400534018074E+ 21 07o# Charge [top] (total spin) : oo10 131-1.289997957972E+022 07o# Charge [dimer] (total spin) : oo10 131373739526048717E-021 07o# : oo10 13135.517910834566E-005 -- 592264268066E-004 -8.95-701992539E-021 07o# Dipole mome [bottom] (alpha spin) : oo10 1313ff628958427447E-005 -- 552509537585E-004 -8.945754907120E 01 07o# Dipole mome [bottom] (beta spin) : oo10 13111.288661699750E-004 - 46 838696449E-004 -13789315201787E+ 20 07o# Dipole mome [bottom] (total spin) : oo10 13119.903170o68723E-00631-3.252682166970E-004 01.810168362373E+022 07o# Dipole mome [top] (alpha spin) : oo10 13111.369944189578E-005 -- 3011234 634E-004 01.809-39641676E+ 22 07o# Dipole mome [top] (beta spin) : oo10 13116.1 128197764E-005 -1387282 550162E-004 -8.2 0589142741E-001 07o# Dipole mome [top] (total spin) : oo10 13135.457490954464E-005 -5.333877129718E-004 01.813640841013E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo10 1313ff73 366866787E-005 -5.3959485 3664E-004 01.8137044i0811E+ 22 07o# Dipole mome [dimer] (beta spin) : oo10 13111.667039328792E-004 -13365855444450E-004 -9.160144861106E-002 07o# Dipole mome [dimer] (total spin) : oo10 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999811345082 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811344401 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811344348 CRequested integra 2 accuracy: 0.10E-06 : oo102 13111.267 o3279851E+023 07o# Enuc : oo102 131-3.73 454920748E+ 23 07o# Ecore : oo102 13111.694 6853188E+ 23 07o# Ecoul : oo102 131-13188248676234E+022 07o# Exc(1) : oo102 131100 11111111E+ 20 07o# Exc(2) : oo102 131-8.898796553324E+022 07o# Etot : oo102 131173 7702593 1E-004 07o# Eadded : oo102 131-3.3 .73211748E+021 07o# Charge [bottom] (alpha spin) : oo102 131-3.199816658922E+ 21 07o# Charge [top] (alpha spin) : oo102 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo102 131-3.198919525491E+ 21 07o# Charge [bottom] (beta spin) : oo102 131-3.201070183554E+ 21 07o# Charge [top] (beta spin) : oo102 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo102 131-6.499092737240E+ 21 07o# Charge [bottom] (total spin) : oo102 131-6.4 2850842476E+ 21 07o# Charge [top] (total spin) : oo102 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo102 1311737 964 552770E-001 07o# : oo102 13114.10o326383531E-005 -- 4t8149469049E-004 -1302166633o744E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo102 1313ffi08260363115E-005 -- 409119697917E-004 -13022988280191E+ 20 07o# Dipole mome [bottom] (beta spin) : oo102 131 13021535447823E-004 - 18528400.710E-004 - 044224129756E+ 20 07o# Dipole mome [bottom] (total spin) : oo102 13114.66060 590203E-00631-3.478525391358E-004 01.811680715110E+022 07o# Dipole mome [top] (alpha spin) : oo102 13118.50.091633211E-00631-3.516087430195E-004 01.811243189751E+ 22 07o# Dipole mome [top] (beta spin) : oo102 13135.058236936906E-005 -2.312627712335E-004 -5 343688431191E-001 07o# Dipole mome [top] (total spin) : oo102 13135.366118118491E-005 -5.32878 237761E-004 01.8134i17i9430E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo102 1311ff646460372656E-005 -5.389900496070E-004 01.813488216326E+ 22 07o# Dipole mome [dimer] (beta spin) : oo102 13111.6492013950.9E-004 -13354710315375E-004 -13361292554453E-021 07o# Dipole mome [dimer] (total spin) : oo102 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999811 68383 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811 67169 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811 67238 CRequested integra 2 accuracy: 0.10E-06 : oo104 13111.267 o3279851E+023 07o# Enuc : oo104 131-3.733582444609E+023 07o# Ecore : oo104 13111.695088460557E+023 07o# Ecoul : oo104 131-13188589585093E+022 07o# Exc(1) : oo104 131100 11111111E+ 20 07o# Exc(2) : oo104 131-8.898796630696E+ 22 07o# Etot : oo104 13116.030330978321E-004 07o# Eadded : oo104 131-3.3 197072421E+ 21 07o# Charge [bottom] (alpha spin) : oo104 131-3.199892798249E+021 07o# Charge [top] (alpha spin) : oo104 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo104 131-3.198607 97107E+ 21 07o# Charge [bottom] (beta spin) : oo104 131-3.7 1386711938E+021 07o# Charge [top] (beta spin) : oo104 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo104 131-6.498700069528E+ 21 07o# Charge [bottom] (total spin) : oo104 131-6.4 1279510187E+ 21 07o# Charge [top] (total spin) : oo104 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo104 131173759594075264E-001 07o# : oo104 13112.855609981545E-005 -- 394309833771E-004 -133523741 6218E+020 07o# Dipole mome [bottom] (alpha spin) : oo104 13111.010 12414859E-005 -- 34317i980602E-004 -13356610329657E+ 20 07o# Dipole mome [bottom] (beta spin) : oo104 1313736053905 4077E-005 -2.045507704551E-004 - 708343987696E+ 20 07o# Dipole mome [bottom] (total spin) : oo104 131-13038225328376E-00631-3.768791993028E-004 01.819768 50926E+ 22 07o# Dipole mome [top] (alpha spin) : oo104 1311--99 8138330 5E-00631-3.797332175584E-004 01.809234223853E+ 22 07o# Dipole mome [top] (beta spin) : oo104 13113.9352260.7312E-005 -2.884139059383E-004 -9.266482413 1E-001 07o# Dipole mome [top] (total spin) : oo104 13135. 81392169376E-005 -5.321832713694E-004 01.813161698275E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo104 13113.564366 1974E-005 -5.38142656 819E-004 01.813252818571E+ 22 07o# Dipole mome [dimer] (beta spin) : oo104 13111.632529363771E-004 -1333928902943 E-004 -13842771464016E-021 07o# Dipole mome [dimer] (total spin) : oo104 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999811 23589 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811 22882 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811 22815 CRequested integra 2 accuracy: 0.10E-06 : oo106 13111.267 o3279851E+023 07o# Enuc : oo106 131-3.733672660768E+ 23 07o# Ecore : oo106 13111.6951779606o8E+ 23 07o# Ecoul : oo106 131-131885823879-6E+ 22 07o# Exc(1) : oo106 131100 11111111E+ 20 07o# Exc(2) : oo106 131-8.898796661172E+022 07o# Etot : oo106 13116.000854216383E-004 7o# Eadded : oo106 131-3.599954317594E+ 21 07o# Charge [bottom] (alpha spin) : oo106 131-3.530435553077E+ 21 07o# Charge [top] (alpha spin) : oo106 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo106 131-3.198270256250E+ 21 07o# Charge [bottom] (beta spin) : oo106 131-3.531719452795E+021 07o# Charge [top] (beta spin) : oo106 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo106 131-6.498224573844E+ 21 07o# Charge [bottom] (total spin) : oo106 131-6.4017550-t872E+ 21 07o# Charge [top] (total spin) : oo106 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo106 13117.766072471992E-001 07o# : oo106 13111.822986708255E-005 -- 241132152052E-004 -13489075057488E+020 07o# Dipole mome [bottom] (alpha spin) : oo106 131-3.527814507746E-02731-3.1649220737o6E-004 -1349-397929439E+ 20 07o# Dipole mome [bottom] (beta spin) : oo106 13115.527476296585E-005 -1.7240692t6520E-004 - 950846098748E+020 07o# Dipole mome [bottom] (total spin) : oo106 131-3.482821880896E-00631-3.997756393765E-004 01.810507003269E+ 22 07o# Dipole mome [top] (alpha spin) : oo106 13117.14204831053 E-00731-4.018827711872E-004 01.809-83867909E+022 07o# Dipole mome [top] (beta spin) : oo106 13113. 62906029217E-005 -- 3 4598995863E-004 -73870o22 14449E-021 07o# Dipole mome [top] (total spin) : oo106 13115.4 5o59718249E-005 -5.311919075126E-004 01.812923289092E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo106 13113. 696227-3969E-005 -5.369464690279E-004 01.813019t 4276E+ 22 07o# Dipole mome [dimer] (beta spin) : oo106 13111.613501797095E-004 -133174135465i E-004 - 318354941895E-021 07o# Dipole mome [dimer] (total spin) : oo106 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999811211172 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811 11 63 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811 11242 CRequested integra 2 accuracy: 0.10E-06 : oo108 13111.267 o3279851E+023 07o# Enuc : oo1.8 131-3.733745580108E+ 23 07o# Ecore : oo108 13111.695239477826E+023 07o# Ecoul : oo1.8 131-13188408461524E+022 07o# Exc(1) : oo108 131100 11111111E+ 20 07o# Exc(2) : oo1.8 131-8.898796685829E+022 07o# Etot : oo108 13116.8751970.7756E-004 7o# Eadded : oo108 131-3.299600347404E+ 21 07o# Charge [bottom] (alpha spin) : oo108 131-3.2 389523266E+ 21 07o# Charge [top] (alpha spin) : oo108 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo108 131-3.197793353913E+ 21 07o# Charge [bottom] (beta spin) : oo108 131-3.2 219t355052E+021 07o# Charge [top] (beta spin) : oo108 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo108 131-6.497393701398E+ 21 07o# Charge [bottom] (total spin) : oo108 131-6.4025o587-318E+021 07o# Charge [top] (total spin) : oo108 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo108 13117.766860195510E-001 07o# : oo108 13116.755853087625E-00631-3.127506936966E-004 -13594764723292E+020 07o# Dipole mome [bottom] (alpha spin) : oo108 131-13213015578476E-005 -- 035117522519E-004 -13609909776787E+ 20 07o# Dipole mome [bottom] (beta spin) : oo108 131 3.2 2327457963E-005 -13480639350309E-004 -3.2 4044211901E+020 07o# Dipole mome [bottom] (total spin) : oo108 131-3.756273214472E-00631-4.211565254018E-004 01.811523045074E+ 22 07o# Dipole mome [top] (alpha spin) : oo108 13116.0953 -997498E-00731-4.277469288924E-004 01.810833893184E+ 22 07o# Dipole mome [top] (beta spin) : oo108 131 3.425093554110E-005 -- 70.049433766E-004 -5.910654984217E-021 07o# Dipole mome [top] (total spin) : oo108 13135.09t 387-4301E-005 -5.305417968572E-004 01.81 673962604E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo108 13113.379072092957E-005 -5.3600.1280165E-004 01.81278 236374E+ 22 07o# Dipole mome [dimer] (beta spin) : oo108 131 13595504633305E-004 -13301077029340E-004 - 8072893322i E-001 07o# Dipole mome [dimer] (total spin) : oo108 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999811230082 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811 29845 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811 29878 CRequested integra 2 accuracy: 0.10E-06 : oo20 13111.267 o3279851E+023 07o# Enuc : oo20 131-3.733890239620E+ 23 07o# Ecore : oo20 13111.695420654274E+ 23 07o# Ecoul : oo20 131-1.188833634456E+ 22 07o# Exc(1) : oo20 131100 11111111E+ 20 07o# Exc(2) : oo20 131-8.898796689403E+ 22 07o# Etot : oo20 13116.871623631923E-004 7o# Eadded : oo20 131-3.299070373824E+ 21 07o# Charge [bottom] (alpha spin) : oo20 131-3.2 919496847E+ 21 07o# Charge [top] (alpha spin) : oo20 131-63499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo20 131-3.197199767707E+ 21 07o# Charge [bottom] (beta spin) : oo20 131-3.2 2789941338E+021 07o# Charge [top] (beta spin) : oo20 131-63391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo20 131-63496270141531E+ 21 07o# Charge [bottom] (total spin) : oo20 131-63403709438184E+ 21 07o# Charge [top] (total spin) : oo20 131-1.289997957972E+022 07o# Charge [dimer] (total spin) : oo20 13117.769075491161E-021 07o# : oo20 131-1.167549540268E-00631-3.063638517462E-004 -13819330725158E+020 07o# Dipole mome [bottom] (alpha spin) : oo20 131- 59832772794E-005 -2.056770730165E-004 -13840037490382E+ 20 07o# Dipole mome [bottom] (beta spin) : oo20 13111.56318 1973E-005 -133584241389o6E-004 -3.659237727361E+020 07o# Dipole mome [bottom] (total spin) : oo20 131-3.719t09797725E-00631-4.39905 041070E-004 01.809465084567E+ 22 07o# Dipole mome [top] (alpha spin) : oo20 13138-011050736112E-00731-4.41 6 2275412E-004 01.8087 4678670E+ 22 07o# Dipole mome [top] (beta spin) : oo20 1313ff447917261212E-005 -4.1290o32071 2E-004 -13006787 95402E+020 07o# Dipole mome [top] (total spin) : oo20 131 4.0941659089o6E-005 -5.292821706409E-004 01.812420149561E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo20 1313ff274292015676E-005 -5.345462593542E-004 01.812537968147E+ 22 07o# Dipole mome [dimer] (beta spin) : oo20 13111.574809339555E-004 -132743 -081314E-004 -3.303170601923E-021 07o# Dipole mome [dimer] (total spin) : oo20 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999811287 31 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.9998112-4311 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.9998112-4232 CRequested integra 2 accuracy: 0.10E-06 : oo202 13111.267 o3279851E+023 07o# Enuc : oo2.2 131-3.73 918861153E+023 07o# Ecore : oo202 13111.695433780593E+ 23 07o# Ecoul : oo202 131-13188675057626E+ 22 07o# Exc(1) : oo202 131100 11111111E+ 20 07o# Exc(2) : oo202 131-8.898796664709E+022 07o# Etot : oo202 13116.896317352130E-004 7o# Eadded : oo202 131-3.7 8674512525E+ 21 07o# Charge [bottom] (alpha spin) : oo202 131-3.2013153t8145E+021 07o# Charge [top] (alpha spin) : oo202 131-63499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo202 131-3.196807194049E+021 07o# Charge [bottom] (beta spin) : oo202 131-3.203182514996E+ 21 07o# Charge [top] (beta spin) : oo202 131-63391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo202 131-63495481700574E+ 21 07o# Charge [bottom] (total spin) : oo202 131-6.4 449787 141E+ 21 07o# Charge [top] (total spin) : oo202 131-1.289997957972E+022 07o# Charge [dimer] (total spin) : oo202 131173771003757876E-021 07o# : oo202 131-7.459275705557E-006 -2.068991831462E-004 -138t8187888898E+020 07o# Dipole mome [bottom] (alpha spin) : oo202 131-2.700379221378E-005 -2.849505853204E-004 -13884017003178E+020 07o# Dipole mome [bottom] (beta spin) : oo202 131 334609463972E-00631-13136512575-22E-004 -3.742174463897E+ 20 07o# Dipole mome [bottom] (total spin) : oo202 131-5.718832859491E-00631-4.411917136213E-004 01.809-03736312E+ 22 07o# Dipole mome [top] (alpha spin) : oo202 131-13166098498206E-00631-4.42417387-212E-004 01.809060541601E+ 22 07o# Dipole mome [top] (beta spin) : oo202 1311ff051274591614E 05 -4.154105905343E-004 -9.403315278849E-021 07o# Dipole mome [top] (total spin) : oo202 13114.030357789368E-005 -5.284063853583E-004 01.81218 500715E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo202 1311ff207015517215E-005 -5.3342420.6615E-004 01.812301157 91E+ 22 07o# Dipole mome [dimer] (beta spin) : oo202 13111.5614908769 2E-004 -13254335881917E-004 -3.790774603834E-021 07o# Dipole mome [dimer] (total spin) : oo202 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999811302335 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.9998113019t6 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811301994 CRequested integra 2 accuracy: 0.10E-06 : oo204 13111.267 o3279851E+023 07o# Enuc : oo2.4 131-3.733973324852E+023 07o# Ecore : oo204 13111.695487079-39E+ 23 07o# Ecoul : oo204 131-13188667127891E+ 22 07o# Exc(1) : oo204 131100 11111111E+ 20 07o# Exc(2) : oo204 131-8.898796879504E+022 07o# Etot : oo204 13116.781572065467E-004 07o# Eadded : oo204 131-3.7 787.128609E+021 07o# Charge [bottom] (alpha spin) : oo204 131-3.7 2111942061E+ 21 07o# Charge [top] (alpha spin) : oo2.4 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo204 131-3.19t064845722E+021 07o# Charge [bottom] (beta spin) : oo204 131-3.7 3924863323E+ 21 07o# Charge [top] (beta spin) : oo2.4 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo204 131-6.493942774332E+021 07o# Charge [bottom] (total spin) : oo204 131-6.4 60368053 4E+ 21 07o# Charge [top] (total spin) : oo204 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo204 131373770294113660E-001 07o# : oo204 131-13541993044007E-005 -2.953723069661E-004 -13891146816215E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo204 131-3.644525001478E-005 -2.824723278687E-004 -139 1125702748E+020 07o# Dipole mome [bottom] (beta spin) : oo204 131-1 446750816392E-005 -1309t 6123905 E-004 -3.811642030784E+ 20 07o# Dipole mome [bottom] (total spin) : oo204 131-3.898-57554996E-00631-4.478677743052E-004 01.810510 68511E+ 22 07o# Dipole mome [top] (alpha spin) : oo2.4 131 6.395857256294E-00731-4.491703585128E-004 01.819788833414E+ 22 07o# Dipole mome [top] (beta spin) : oo204 13113.413879502867E-025 -4.28-396218861E-004 -73968491266165E-021 07o# Dipole mome [top] (total spin) : oo204 1311438t4 60573711E-005 -5.0o6803265241E-004 01.8119108 0417E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo2.4 131 3.126471632031E-005 -5.324477875899E-004 01.812064770272E+ 22 07o# Dipole mome [dimer] (beta spin) : oo204 13111354600676662 E-004 -13237110922752E-004 -4.285637621687E-001 07o# Dipole mome [dimer] (total spin) : oo204 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999811344851 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811345810 CRequested integra 2 accuracy: 0.10E-06 : oo206 13111.267 o3279851E+023 07o# Enuc : oo206 131-3.734025381924E+ 23 07o# Ecore : oo206 13111.69556180.521E+ 23 07o# Ecoul : oo206 131-13188893025032E+ 22 07o# Exc(1) : oo206 131100 11111111E+ 20 07o# Exc(2) : oo206 131-8.898796800557E+022 07o# Etot : oo206 13116.700469491383E-004 7o# Eadded : oo206 131-3.597188472365E+ 21 07o# Charge [bottom] (alpha spin) : oo206 131-3.53280139-305E+ 21 07o# Charge [top] (alpha spin) : oo206 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo206 131-3.195459315607E+ 21 07o# Charge [bottom] (beta spin) : oo206 131-3.534530393438E+021 07o# Charge [top] (beta spin) : oo206 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo206 131-6.492647787972E+ 21 07o# Charge [bottom] (total spin) : oo206 131-6.407431701743E+ 21 07o# Charge [top] (total spin) : oo206 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo206 13117.771850666956E-021 07o# : oo206 131-13694802424090E-005 -2.942745324672E-004 -13969127150064E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo206 131-3.908324084456E-005 -2.807003118722E-004 -13999732392376E+ 20 07o# Dipole mome [bottom] (beta spin) : oo206 131-1.863358777676E-005 -13068360034164E-004 -3.968229059261E+ 20 07o# Dipole mome [bottom] (total spin) : oo206 131-4.101310642213E-00631-4.4 6108065022E-004 01.808334862617E+ 22 07o# Dipole mome [top] (alpha spin) : oo206 13113.9871786518 5E-00731-4.460835526032E-004 01.807665521778E+022 07o# Dipole mome [top] (beta spin) : oo206 13113.369508458118E-025 -4.224958482340E-004 -132 6720879631E+ 20 07o# Dipole mome [top] (total spin) : oo206 131143807535374976E-005 -5.268294363674E-004 01.811650419897E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo2.6 13113.075419178677E-005 -5.314119949578E-004 01.811-30530923E+ 22 07o# Dipole mome [dimer] (beta spin) : oo206 1311135360.9 .74 E-004 -13218444095095E-004 -4.780337490341E-001 07o# Dipole mome [dimer] (total spin) : oo206 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999811327452 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811328305 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811328269 CRequested integra 2 accuracy: 0.10E-06 : oo208 13111.267 o3279851E+023 07o# Enuc : oo2.8 131-3.733984456279E+ 23 07o# Ecore : oo208 13111.695492640877E+023 07o# Ecoul : oo2.8 131-13188611315287E+ 22 07o# Exc(1) : oo208 131100 11111111E+ 20 07o# Exc(2) : oo2.8 131-8.898796670 04E+022 07o# Etot : oo208 13116.890222946367E-004 07o# Eadded : oo208 131-3.29654922 30E+ 21 07o# Charge [bottom] (alpha spin) : oo2.8 131-3.2 3440650640E+ 21 07o# Charge [top] (alpha spin) : oo208 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo2.8 131-3.194927459406E+ 21 07o# Charge [bottom] (beta spin) : oo208 131-3.2 5062249638E+021 07o# Charge [top] (beta spin) : oo208 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo208 131-6.4914o6879436E+ 21 07o# Charge [bottom] (total spin) : oo208 131-6.408502900279E+ 21 07o# Charge [top] (total spin) : oo208 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo208 13117.775970i08201E-021 07o# : oo208 131-2.576127974585E-005 -2.8801956789o6E-004 -13973162291087E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo2.8 131-4.90 612328893E-005 -2.741393283676E-004 - 1968769494E+ 20 07o# Dipole mome [bottom] (beta spin) : oo208 131-3.740972565507E-005 -9.3970i8535575E-005 -- 9745000.2402E+ 20 07o# Dipole mome [bottom] (total spin) : oo208 131-13074120610101E-025 -4.357238850101E-004 01.808445842388E+022 07o# Dipole mome [top] (alpha spin) : oo208 131-6.411293639097E-00631-4.374578526278E-004 01.817850691263E+ 22 07o# Dipole mome [top] (beta spin) : oo208 1311 24517756549E-025 -4.0495-2268020E-004 -13197305954138E+ 20 07o# Dipole mome [top] (total spin) : oo208 1311ffi86827638381E-005 -5.063204888308E-004 01.811391708170E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo2.8 13113. 50098752121E-005 -5.307212005903E-004 01.811603206817E+ 22 07o# Dipole mome [dimer] (beta spin) : oo208 131113531t 6150574E-004 -1320644687681 E-004 -5.0663733222 E-001 07o# Dipole mome [dimer] (total spin) : oo208 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999811276497 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811275474 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.9998112 553 CRequested integra 2 accuracy: 0.10E-06 : oo30 13111.267 o3279851E+023 07o# Enuc : oo30 131-3.734 5213o8E+ 23 07o# Ecore : oo30 13111.695515751470E+ 23 07o# Ecoul : oo30 131-1.185081741554E+ 22 07o# Exc(1) : oo30 131100 11111111E+ 20 07o# Exc(2) : oo30 131-8.898796642319E+022 07o# Etot : oo30 13116.018707290424E-004 07o# Eadded : oo30 131-3.1956781940 4E+ 21 07o# Charge [bottom] (alpha spin) : oo30 131-3.104311876587E+ 21 07o# Charge [top] (alpha spin) : oo30 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo30 131-3.19418010 071E+ 21 07o# Charge [bottom] (beta spin) : oo30 131-3.105809608974E+ 21 07o# Charge [top] (beta spin) : oo30 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo30 131-6.489858294154E+ 21 07o# Charge [bottom] (total spin) : oo30 131-6.410121 85561E+ 21 07o# Charge [top] (total spin) : oo30 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo30 13117.771692015991E-021 07o# : oo30 131-2.650229145651E-005 -2.834162871084E-004 -13851517715397E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo30 131-5.094365726954E-005 -2.692537234 05E-004 -13876170086424E+ 20 07o# Dipole mome [bottom] (beta spin) : oo30 131-4.004827147064E-005 -8f447149966176E-005 -- 727057913642E+ 20 07o# Dipole mome [bottom] (total spin) : oo30 131-8.067098767483E-00631-4.3093873 3166E-004 01.8090 0795516E+ 22 07o# Dipole mome [top] (alpha spin) : oo30 131-3.893146821081E-00631-4.329432597565E-004 01.808508706219E+022 07o# Dipole mome [top] (beta spin) : oo30 13112.543743390770E-005 -- 9568348219t3E-004 -13075809145603E+ 20 07o# Dipole mome [top] (total spin) : oo30 1311ffi58892941581E-005 -5.063094557613E-004 01.811124417170E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo30 13113 056924123767E-005 -5.305429304290E-004 01.811372953074E+ 22 07o# Dipole mome [dimer] (beta spin) : oo30 131113525535252482E-004 -13204553643817E-004 -5.763918115979E-021 07o# Dipole mome [dimer] (total spin) : oo30 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999811206074 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811207256 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811207252 CRequested integra 2 accuracy: 0.10E-06 : oo302 13111.267 o3279851E+023 07o# Enuc : oo3.2 131-3.73 990295701E+ 23 07o# Ecore : oo302 13111.695510 44785E+ 23 07o# Ecoul : oo302 131-13188726970665E+ 22 07o# Exc(1) : oo302 131100 11111111E+ 20 07o# Exc(2) : oo302 131-8.898796681313E+ 22 07o# Etot : oo302 13116.879713 96302E-004 7o# Eadded : oo302 131-3.7 4953724191E+ 21 07o# Charge [bottom] (alpha spin) : oo302 131-3.205036146479E+ 21 07o# Charge [top] (alpha spin) : oo302 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo302 131-3.193585795475E+ 21 07o# Charge [bottom] (beta spin) : oo302 131-3.206403913570E+ 21 07o# Charge [top] (beta spin) : oo302 131-63391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo302 131-6.488539519t66E+ 21 07o# Charge [bottom] (total spin) : oo302 131-6.411440060 59E+ 21 07o# Charge [top] (total spin) : oo302 131-1.289997957972E+022 07o# Charge [dimer] (total spin) : oo302 13117.774065869789E-021 07o# : oo302 131-3.211115147828E-005 -2.856577599445E-004 -13938174771350E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo302 131-5.758660125288E-005 -2.673980840830E-004 -13957081318171E+ 20 07o# Dipole mome [bottom] (beta spin) : oo302 131-5.230007540824E-005 -8f08573 313834E-02531-3.894625601343E+ 20 07o# Dipole mome [bottom] (total spin) : oo302 131-13557292192955E-005 -4.268279297079E-004 01.8062707633o5E+ 22 07o# Dipole mome [top] (alpha spin) : oo302 131-13153755680705E-005 -4.293170248104E-004 01.805887359890E+ 22 07o# Dipole mome [top] (beta spin) : oo302 13111.028719857565E-00531-3.879464435599E-004 -13610946992649E+ 20 07o# Dipole mome [top] (total spin) : oo302 1311ffi39254757524E-005 -5.257042500908E-004 01.8108593176o8E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo302 131 991887486226E-005 -5.297.73125754E-004 01.811149536920E+ 22 07o# Dipole mome [dimer] (beta spin) : oo302 13111.521067770591E-004 -13190845407706E-004 -6.252433691779E-021 07o# Dipole mome [dimer] (total spin) : oo302 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999811059282 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999811058641 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.99981105865 CRequested integra 2 accuracy: 0.10E-06 : oo304 13111.267 o3279851E+023 07o# Enuc : oo3.4 131-3.733930190885E+ 23 07o# Ecore : oo304 13111.695421201045E+ 23 07o# Ecoul : oo304 131-13188438571576E+ 22 07o# Exc(1) : oo304 131100 11111111E+ 20 07o# Exc(2) : oo304 131-8.898796671472E+022 07o# Etot : oo3.4 131 6.889554890677E-004 7o# Eadded : oo304 131-3.7 4452743942E+ 21 07o# Charge [bottom] (alpha spin) : oo304 131-3.7 55371 6729E+ 21 07o# Charge [top] (alpha spin) : oo304 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo304 131-3.193230870879E+ 21 07o# Charge [bottom] (beta spin) : oo304 131-3.7 6i58838166E+ 21 07o# Charge [top] (beta spin) : oo304 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo304 131-6.487683614820E+ 21 07o# Charge [bottom] (total spin) : oo304 131-6.41 295964895E+021 07o# Charge [top] (total spin) : oo304 131-1.289997957972E+022 07o# Charge [dimer] (total spin) : oo304 131373777778459597E-021 07o# : oo304 131-3.157605321924E-005 -2.633494169837E-004 -13797655924574E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo304 131-53789151417268E-005 -2.49071691059 E-004 -13810325009188E+020 07o# Dipole mome [bottom] (beta spin) : oo304 131-5.7 698901 230E-005 -4.420663714365E-00531-3.607350945584E+ 20 07o# Dipole mome [bottom] (total spin) : oo304 131-2.265222811726E-025 -4.08 990620849E-004 01.806184694792E+ 22 07o# Dipole mome [top] (alpha spin) : oo304 131-13881691799732E-025 -4.114708058864E-004 01.805919967469E+ 22 07o# Dipole mome [top] (beta spin) : oo304 131-4.071468837630E-00631-3.516713570271E-004 -13616293093087E+ 20 07o# Dipole mome [top] (total spin) : oo304 1311ffi53365858168E-005 -5.26 6i5287850E-004 01.810592434162E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo304 1311--99938074914oE-005 -5.299706546484E-004 01.810927728133E+ 22 07o# Dipole mome [dimer] (beta spin) : oo304 13111.523228206568E-004 -13196411615254E-004 -6.741126014785E-021 07o# Dipole mome [dimer] (total spin) : oo304 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999810927854 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999810926715 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999810926767 CRequested integra 2 accuracy: 0.10E-06 : oo306 13111.267 o3279851E+023 07o# Enuc : oo306 131-3.7339i5813088E+ 23 07o# Ecore : oo306 13111.695486607150E+ 23 07o# Ecoul : oo306 131-13188637336 04E+022 07o# Exc(1) : oo306 131100 11111111E+ 20 07o# Exc(2) : oo306 131-8.898796597625E+022 07o# Etot : oo3.6 13116.063401804114E-004 7o# Eadded : oo306 131-3.593772040718E+021 07o# Charge [bottom] (alpha spin) : oo306 131-3.53621787 952E+ 21 07o# Charge [top] (alpha spin) : oo306 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo306 131-3.192732591960E+ 21 07o# Charge [bottom] (beta spin) : oo306 131-3.537257117085E+021 07o# Charge [top] (beta spin) : oo306 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo306 131-6.486504632678E+ 21 07o# Charge [bottom] (total spin) : oo306 131-6.413474947037E+ 21 07o# Charge [top] (total spin) : oo306 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo306 13117.778605329722E-001 07o# : oo306 131-2.018544543284E-005 -2.623918761287E-004 -13708956917569E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo306 131-535945021 8226E-005 -2.4811-5678223E-004 -13715686270868E+020 07o# Dipole mome [bottom] (beta spin) : oo306 131-4.7o3278939584E 05 -4.231173299729E-005 -- 42401270025oE+ 20 07o# Dipole mome [bottom] (total spin) : oo306 131-2.2778946869o6E-005 -4.100.09187160E-004 01.80617t652372E+ 22 07o# Dipole mome [top] (alpha spin) : oo306 131-1.017379298133E-005 -4.139006595114E-004 1.806036562309E+022 07o# Dipole mome [top] (beta spin) : oo306 131-4.550062472544E-00631-3.557430672636E-004 -13605937851078E+020 07o# Dipole mome [top] (total spin) : oo306 1311ffi12904196196E-005 -5.26 629126891E-004 01.810323063091E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo306 13112.951154318320E-005 -5.297777721669E-004 01.810707544586E+ 22 07o# Dipole mome [dimer] (beta spin) : oo306 13111.51436539i810E-004 -13194436659994E-004 -7.23048063289 E-001 07o# Dipole mome [dimer] (total spin) : oo306 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999810736967 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999810737390 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999810737364 CRequested integra 2 accuracy: 0.10E-06 : oo308 13111.267 o3279851E+023 07o# Enuc : oo3.8 131-3.733929809564E+ 23 07o# Ecore : oo308 13111.695421466300E+ 23 07o# Ecoul : oo308 131-13188445997009E+022 07o# Exc(1) : oo308 131100 11111111E+ 20 07o# Exc(2) : oo308 131-8.898796631136E+022 07o# Etot : oo3.8 13116.929890066658E-004 7o# Eadded : oo308 131-3.293305418049E+021 07o# Charge [bottom] (alpha spin) : oo308 131-3.2 6684452621E+ 21 07o# Charge [top] (alpha spin) : oo3.8 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo308 131-3.192458-57436E+ 21 07o# Charge [bottom] (beta spin) : oo308 131-3.2 7531251609E+021 07o# Charge [top] (beta spin) : oo308 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo3.8 131-6.485763875485E+021 07o# Charge [bottom] (total spin) : oo308 131-6.414215704230E+ 21 07o# Charge [top] (total spin) : oo308 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo3.8 13117.78036881 611E-021 07o# : oo308 131-2.133813372573E-005 -2.515637614415E-004 -13681 96871494E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo308 131-4.838083795100E-005 -2.3737011 1519E-004 -13683725665424E+ 20 07o# Dipole mome [bottom] (beta spin) : oo308 131-3.2321 9431119E-005 -2.073536 67311E-005 -3.364992048739E+ 20 07o# Dipole mome [bottom] (total spin) : oo308 131-- 031019010516E-005 -- 932575606635E-004 01.80300.120720E+ 22 07o# Dipole mome [top] (alpha spin) : oo308 131-2.6924647480.5E-005 -- 979844898812E-004 01.803 40493827E+ 22 07o# Dipole mome [top] (beta spin) : oo308 131-1.083716029352E-005 -- 230435416697E-004 -2.216917864550E+ 20 07o# Dipole mome [top] (total spin) : oo308 1311ffi19075127916E-005 -5.261.52166074E-004 01.8100t3553023E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo308 1311 94811-221324E-005 -5.2904 114494E-004 01.810498870272E+ 22 07o# Dipole mome [dimer] (beta spin) : oo308 13111.514673180707E-004 -13193881982109E-004 -7.69o865014829E-021 07o# Dipole mome [dimer] (total spin) : oo308 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999810542291 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999810539135 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999810539164 CRequested integra 2 accuracy: 0.10E-06 : oo40 13111.267 o3279851E+023 07o# Enuc : oo40 131-3.733960655211E+ 23 07o# Ecore : oo40 13111.695461178065E+ 23 07o# Ecoul : oo40 131-131885146269o4E+022 07o# Exc(1) : oo40 131100 11111111E+ 20 07o# Exc(2) : oo40 131-8.898796599137E+022 07o# Etot : oo40 13116.061089425204E-004 7o# Eadded : oo40 131-3.2932222 7082E+021 07o# Charge [bottom] (alpha spin) : oo40 131-3.206767663588E+021 07o# Charge [top] (alpha spin) : oo40 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo40 131-3.192615032995E+021 07o# Charge [bottom] (beta spin) : oo40 131-3.207374676050E+ 21 07o# Charge [top] (beta spin) : oo40 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo40 131-6.485837240077E+ 21 07o# Charge [bottom] (total spin) : oo40 131-6.4141423 9638E+021 07o# Charge [top] (total spin) : oo40 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo40 13117.780934061558E-021 07o# : oo40 131-13096399244283E-005 -2.444043104646E-004 -13566422420482E+020 07o# Dipole mome [bottom] (alpha spin) : oo40 131-3.8 3445832240E-005 -2.301993236777E-004 -13563903769028E+020 07o# Dipole mome [bottom] (beta spin) : oo40 131-13160077341034E-02531-6.40512321 261E-00631-3.129095701302E+020 07o# Dipole mome [bottom] (total spin) : oo40 131-33546126377766E-005 -- 87 987325279E-004 01.803 12428140E+ 22 07o# Dipole mome [top] (alpha spin) : oo40 131-3.239842216396E-005 -- 888665539140E-004 01.803130275200E+ 22 07o# Dipole mome [top] (beta spin) : oo40 131-3.046200859469E-005 -- 036667754657E-004 -2.212188985167E+ 20 07o# Dipole mome [top] (total spin) : oo40 1311ffi13290738190E-005 -5.267123485186E-004 01.809813027281E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo40 1311 9315110 0059E-005 -5.299558051721E-004 01.8103 914448E+ 22 07o# Dipole mome [dimer] (beta spin) : oo40 13111.512433721067E-004 -13202711317880E-004 -8.147046581157E-001 07o# Dipole mome [dimer] (total spin) : oo40 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.99981 403198 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999810402934 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999810402912 CRequested integra 2 accuracy: 0.10E-06 : oo402 13111.267 o3279851E+023 07o# Enuc : oo4.2 131-3.73 962807587E+023 07o# Ecore : oo402 13111.695455195649E+ 23 07o# Ecoul : oo4.2 131-13188453235402E+ 22 07o# Exc(1) : oo402 131100 11111111E+ 20 07o# Exc(2) : oo4.2 131-8.898796556069E+022 07o# Etot : oo402 13117.004757526374E-004 7o# Eadded : oo402 131-3.7 2744250009E+021 07o# Charge [bottom] (alpha spin) : oo402 131-3.7080.562 661E+ 21 07o# Charge [top] (alpha spin) : oo402 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo402 131-3.192403836673E+ 21 07o# Charge [bottom] (beta spin) : oo402 131-3.7085o5872372E+ 21 07o# Charge [top] (beta spin) : oo402 131-63391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo402 131-6.485148086682E+021 07o# Charge [bottom] (total spin) : oo402 131-6.414831403033E+ 21 07o# Charge [top] (total spin) : oo4.2 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo402 13117.776131385766E-021 07o# : oo402 13114.394254959 05E-006 -2.46489587 526E-004 -13397978850904E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo4.2 131-2.262046375456E-005 -2.319380649380E-004 -13393065596070E+ 20 07o# Dipole mome [bottom] (beta spin) : oo402 131 1.017146852470E-005 -1.022913690818E-005 -2.790413958795E+ 20 07o# Dipole mome [bottom] (total spin) : oo4.2 131-3.064628056815E-005 -- 739449 05975E-004 01.802884111949E+022 07o# Dipole mome [top] (alpha spin) : oo4.2 131-2.804250476318E-005 -- 809321117008E-004 01.803135943613E+ 22 07o# Dipole mome [top] (beta spin) : oo4.2 131-2.129110801885E-005 -2.86678591361 E-004 -2.224753763038E+ 20 07o# Dipole mome [top] (total spin) : oo402 13114.675464439874E-005 -5.271932720419E-004 01.809584189088E+022 07o# Dipole mome [dimer] (alpha spin) : oo402 131o208-2128814989E-005 -5.301564584990E-004 01.810115915961E+ 22 07o# Dipole mome [dimer] (beta spin) : oo402 131 1.503712871254E-004 -1320 5268863t3E-004 -8.571183261606E-001 07o# Dipole mome [dimer] (total spin) : oo402 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.9998101 9621 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999810187968 CRequested integra 2 accuracy: 0.10E-06 : oo404 13111.267 o3279851E+023 07o# Enuc : oo4.4 131-3.733957894853E+023 07o# Ecore : oo404 13111.695452283343E+ 23 07o# Ecoul : oo404 131-13188473289945E+ 22 07o# Exc(1) : oo404 131100 11111111E+ 20 07o# Exc(2) : oo404 131-8.898796606533E+ 22 07o# Etot : oo4.4 131 6.954493219382E-004 7o# Eadded : oo404 131-3.7 2781417815E+ 21 07o# Charge [bottom] (alpha spin) : oo404 131-3.707208452856E+ 21 07o# Charge [top] (alpha spin) : oo404 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo404 131-3.192725600632E+ 21 07o# Charge [bottom] (beta spin) : oo404 131-3.707264106413E+ 21 07o# Charge [top] (beta spin) : oo404 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo404 131-6.485507020446E+ 21 07o# Charge [bottom] (total spin) : oo404 131-6.414472559269E+ 21 07o# Charge [top] (total spin) : oo404 131-1.289997957972E+022 07o# Charge [dimer] (total spin) : oo404 131373770734419645E-021 07o# : oo404 13111.949823006164E-005 -2.554722557324E-004 -13414418237402E+020 07o# Dipole mome [bottom] (alpha spin) : oo404 131-73531909028913E-00631-204 3008011578E-004 -13407418684150E+ 20 07o# Dipole mome [bottom] (beta spin) : oo404 1311ff93639983449 E-005 -2.758454697644E-005 -2.-2110643340oE+ 20 07o# Dipole mome [bottom] (total spin) : oo404 131-3.446582290390E-005 -3.671400648013E-004 01.799888357702E+ 22 07o# Dipole mome [top] (alpha spin) : oo404 131-3.726159043934E-005 -- 75-223412009E-004 01.800274206444E+ 22 07o# Dipole mome [top] (beta spin) : oo404 131-2.932973603542E-005 -2.742638951361E-004 -2.810500904500E+ 20 07o# Dipole mome [top] (total spin) : oo404 13114.654527817581E-005 -5.0o3992920873E-004 01.809363670t66E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo404 1311--849548330430E-005 -5.300617330306E-004 01.809960454491E+ 22 07o# Dipole mome [dimer] (beta spin) : oo404 13111.498361161194E-004 -1321064 233378E-004 -8.937163153735E-021 07o# Dipole mome [dimer] (total spin) : oo404 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999810097011 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999810095878 CRequested integra 2 accuracy: 0.10E-06 : oo406 13111.267 o3279851E+023 07o# Enuc : oo406 131-3.733954427708E+ 23 07o# Ecore : oo406 13111.695448960454E+ 23 07o# Ecoul : oo406 131-13188474806714E+ 22 07o# Exc(1) : oo406 131100 11111111E+ 20 07o# Exc(2) : oo406 131-8.898796600744E+022 07o# Etot : oo4.6 13116.060282905766E-004 07o# Eadded : oo406 131-3.592974310211E+ 21 07o# Charge [bottom] (alpha spin) : oo406 131-3.537015560459E+ 21 07o# Charge [top] (alpha spin) : oo406 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo406 131-3.193224814713E+ 21 07o# Charge [bottom] (beta spin) : oo406 131-3.536764894332E+021 07o# Charge [top] (beta spin) : oo406 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo406 131-6.486199124924E+ 21 07o# Charge [bottom] (total spin) : oo406 131-6.413780454791E+ 21 07o# Charge [top] (total spin) : oo406 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo406 13117.765671002794E-021 07o# : oo406 13113.496200521447E-005 -2.5990218491o6E-004 -130.9 98267109E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo406 13117.6753594 4047E-006 -2.436537061552E-004 -13240667807668E+020 07o# Dipole mome [bottom] (beta spin) : oo406 131180 3504186327E-005 -- 535738016325E-005 -2.489135586599E+ 20 07o# Dipole mome [bottom] (total spin) : oo406 131-2.031833777065E-00531-3.530387295374E-004 01.800787624472E+ 22 07o# Dipole mome [top] (alpha spin) : oo406 131-2.76511-500658E-005 -- 623810961351E-004 01.801321902180E+ 22 07o# Dipole mome [top] (beta spin) : oo406 131-1.058184545004E-005 -2.472213147726E-004 - 615806654015E+ 20 07o# Dipole mome [top] (total spin) : oo406 131o40628259073680E-005 -5.284071431t 6E-004 01.809169349193E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo406 13112.811712628970E-005 -5.30o687534460E-004 01.809822383885E+ 22 07o# Dipole mome [dimer] (beta spin) : oo406 13111.491950716082E-004 -13227768747789E-004 -9.269555231921E-001 07o# Dipole mome [dimer] (total spin) : oo406 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999810009015 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999810009032 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999810009000 CRequested integra 2 accuracy: 0.10E-06 : oo408 13111.267 o3279851E+023 07o# Enuc : oo4.8 131-3.733910124496E+ 23 07o# Ecore : oo408 13111.695390659422E+023 07o# Ecoul : oo408 131-13188334715894E+ 22 07o# Exc(1) : oo408 131100 11111111E+ 20 07o# Exc(2) : oo408 131-8.898796568131E+022 07o# Etot : oo4.8 13116.992895926032E-004 07o# Eadded : oo408 131-3.293044642877E+ 21 07o# Charge [bottom] (alpha spin) : oo408 131-3.2 6945227793E+ 21 07o# Charge [top] (alpha spin) : oo408 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo408 131-3.193620965073E+ 21 07o# Charge [bottom] (beta spin) : oo408 131-3.2 6368743972E+ 21 07o# Charge [top] (beta spin) : oo408 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo408 131-6.486665607950E+ 21 07o# Charge [bottom] (total spin) : oo408 131-6.41 313971765E+ 21 07o# Charge [top] (total spin) : oo408 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo4.8 13117.758560424955E-021 07o# : oo408 13115.019015364915E-005 -2.822216581766E-004 -13157743840559E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo408 1311 25562300o683E-005 -2.644033008892E-004 -13148622289668E+020 07o# Dipole mome [bottom] (beta spin) : oo408 13111.111440610487E-004 -7.840644814815E-005 -2.300.35642048E+ 20 07o# Dipole mome [bottom] (total spin) : oo408 131-13856011173892E-005 -- 594770724913E-004 01.800890592092E+ 22 07o# Dipole mome [top] (alpha spin) : oo408 131-13661410082665E-00531-3.698759322018E-004 01.801570475690E+ 22 07o# Dipole mome [top] (beta spin) : oo408 13113.223464752011E-006 -2.609544937329E-004 - 580652541015E+ 20 07o# Dipole mome [top] (total spin) : oo408 1311ff514419903834E-02531-5.283706687820E-004 01.808998854208E+022 07o# Dipole mome [dimer] (alpha spin) : oo408 1311 687982964944E-005 -5.304494046374E-004 01.809711916879E+022 07o# Dipole mome [dimer] (beta spin) : oo408 13111.468193832856E-004 -13224230515362E-004 -9.550517222943E-001 07o# Dipole mome [dimer] (total spin) : oo408 1311 07o###3No applied E-field ### : oo408 1311 07o###3Saved restart point ### Grid integra ed density: o1 8.999809857829 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809855798 CRequested integra 2 accuracy: 0.10E-06 : oo50 13111.267 o3279851E+023 07o# Enuc : oo50 131-3.733890716946E+ 23 07o# Ecore : oo50 13111.695381595123E+023 07o# Ecoul : oo50 131-13188438179297E+ 22 07o# Exc(1) : oo50 131100 11111111E+ 20 07o# Exc(2) : oo50 131-8.898796599014E+022 07o# Etot : oo50 13116.062012948861E-004 07o# Eadded : oo50 131-3.293461432248E+ 21 07o# Charge [bottom] (alpha spin) : oo50 131-3.206528458423E+ 21 07o# Charge [top] (alpha spin) : oo50 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo50 131-3.1943358-5334E+ 21 07o# Charge [bottom] (beta spin) : oo50 131-3.205653863711E+ 21 07o# Charge [top] (beta spin) : oo50 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo50 131-6.487797277582E+021 07o# Charge [bottom] (total spin) : oo50 131-6.412182302134E+ 21 07o# Charge [top] (total spin) : oo50 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo50 13117.753725193550E-021 07o# : oo50 13116.251721074516E-005 -- 023824837900E-004 -13185514912600E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo50 13113.43035307o327E-005 -2.827779995371E-004 -13175513786793E+ 20 07o# Dipole mome [bottom] (beta spin) : oo50 13111.342184188520E-004 -13169619723456E-004 - 36039-211215E+ 20 07o# Dipole mome [bottom] (total spin) : oo50 131-9.677078754988E-00631-3.572235736815E-004 01.799382591887E+ 22 07o# Dipole mome [top] (alpha spin) : oo50 131-9.356924361770E-00631-3.680649803872E-004 01.800202137807E+ 22 07o# Dipole mome [top] (beta spin) : oo50 13111.836367418573E-005 -2.570900431316E-004 - 868286349750E+ 20 07o# Dipole mome [top] (total spin) : oo50 131o40460325224720E-005 -5.286857799547E-004 01.8088559 9841E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo50 131o2.624669158680E-005 -5.305093537711E-004 01.809632815847E+ 22 07o# Dipole mome [dimer] (beta spin) : oo50 13111.456452984807E-004 -13227981118141E-004 -9.772562622 E-001 07o# Dipole mome [dimer] (total spin) : oo50 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999809871000 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809872178 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809872164 CRequested integra 2 accuracy: 0.10E-06 : oo502 13111.267 o3279851E+023 07o# Enuc : oo5.2 131-3.73 860077592E+023 07o# Ecore : oo502 13111.695342738683E+023 07o# Ecoul : oo502 131-13188355906491E+ 22 07o# Exc(1) : oo502 131100 11111111E+ 20 07o# Exc(2) : oo502 131-8.898796497069E+022 07o# Etot : oo502 13117.063957386890E-004 07o# Eadded : oo502 131-3.7 4223595585E+ 21 07o# Charge [bottom] (alpha spin) : oo502 131-3.705766275386E+ 21 07o# Charge [top] (alpha spin) : oo5.2 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo502 131-3.195404494487E+ 21 07o# Charge [bottom] (beta spin) : oo502 131-3.704585214558E+ 21 07o# Charge [top] (beta spin) : oo502 131-63391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo5.2 131-6.489628090072E+ 21 07o# Charge [bottom] (total spin) : oo502 131-6.410351489643E+ 21 07o# Charge [top] (total spin) : oo502 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo502 13117.7480414409o6E-001 07o# : oo502 13117.416101985847E-005 -- 124553304552E-004 -13071619034835E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo502 1311ff5-226176o974E-005 -2.910482253604E-004 -13064146976549E+ 20 07o# Dipole mome [bottom] (beta spin) : oo502 131 1.56881314859 E-004 -13353050449069E-004 - 139135523200E+ 20 07o# Dipole mome [bottom] (total spin) : oo502 131o50 68329639091E-00631-3.624518809335E-004 01.801540539478E+022 07o# Dipole mome [top] (alpha spin) : oo502 1311ff754167127752E-00631-3.738116743381E-004 01.802514004187E+ 22 07o# Dipole mome [top] (beta spin) : oo502 1311ff722017410330E-005 -2.680650443274E-004 - 421304952585E+ 20 07o# Dipole mome [top] (total spin) : oo502 13114.333885892281E-005 -5.089970794067E-004 01.808726509466E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo502 13112.490203884720E-005 -5.306205782372E-004 01.809572178333E+ 22 07o# Dipole mome [dimer] (beta spin) : oo502 131 1.430362524135E-004 -1323220t358175E-004 -9.960601511285E-021 07o# Dipole mome [dimer] (total spin) : oo502 131 07o###3No applied E-field ### Grid integra ed density: o1 8.999809762461 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809762082 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809762088 CRequested integra 2 accuracy: 0.10E-06 : oo504 13111.267 o3279851E+023 07o# Enuc : oo5.4 131-3.733829779994E+023 07o# Ecore : oo504 13111.695303167936E+ 23 07o# Ecoul : oo504 131-13188063223591E+ 22 07o# Exc(1) : oo504 131100 11111111E+ 20 07o# Exc(2) : oo504 131-8.898796545658E+022 07o# Etot : oo504 131373015368723842E-004 07o# Eadded : oo504 131-3.7 43 9685598E+ 21 07o# Charge [bottom] (alpha spin) : oo504 131-3.7 56001-5072E+ 21 07o# Charge [top] (alpha spin) : oo504 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo504 131-3.195835312600E+ 21 07o# Charge [bottom] (beta spin) : oo504 131-3.7 4154396445E+ 21 07o# Charge [top] (beta spin) : oo504 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo504 131-6.490224998198E+ 21 07o# Charge [bottom] (total spin) : oo504 131-6.409754581517E+ 21 07o# Charge [top] (total spin) : oo504 131-1.289997957972E+022 07o# Charge [dimer] (total spin) : oo504 131373746008623297E-001 07o# : oo504 13138.35646857 o11E-005 -3.374653471067E-004 -13057556826376E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo504 131350431371998377E-005 -- 141515047211E-004 -13045002512837E+ 20 07o# Dipole mome [bottom] (beta spin) : oo504 13111.752760830289E-004 -13834183.09102E-004 - 101978851034E+ 20 07o# Dipole mome [bottom] (total spin) : oo504 1311--39i879724647E-005 -- 777701017782E-004 01.802767371600E+ 22 07o# Dipole mome [top] (alpha spin) : oo504 1311--273598620151E-005 -3.891108902518E-004 01.803864228269E+ 22 07o# Dipole mome [top] (beta spin) : oo504 13138.411246078177E-005 -2.986824811195E-004 - 1t359933220tE+ 20 07o# Dipole mome [top] (total spin) : oo504 13114.176759656481E-005 -5.086207910356E-004 01.808616660388E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo504 1311--325759994770E-005 -5.300913723723E-004 01.80953 918978E+ 22 07o# Dipole mome [dimer] (beta spin) : oo504 13111.39-205511-24E-004 -13223151415566E-004 -13010570894371E+ 20 07o# Dipole mome [dimer] (total spin) : oo504 1313 07o###3No applied E-field ### Grid integra ed density: o1 8.999809666145 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809665130 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809665150 CRequested integra 2 accuracy: 0.10E-06 : oo506 13111.267 o3279851E+023 07o# Enuc : oo506 131-3.733865 62781E+023 07o# Ecore : oo506 13111.6953612 6229E+ 23 07o# Ecoul : oo506 131-13188488008243E+ 22 07o# Exc(1) : oo506 131100 11111111E+ 20 07o# Exc(2) : oo506 131-8.898796675259E+022 07o# Etot : oo506 13116.88576739i762E-004 07o# Eadded : oo506 131-3.595007594194E+ 21 07o# Charge [bottom] (alpha spin) : oo506 131-3.534982276476E+ 21 07o# Charge [top] (alpha spin) : oo5.6 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo506 131-3.196663495591E+ 21 07o# Charge [bottom] (beta spin) : oo506 131-3.533326213454E+ 21 07o# Charge [top] (beta spin) : oo506 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo506 131-6.491671089785E+021 07o# Charge [bottom] (total spin) : oo506 131-6.408308489930E+ 21 07o# Charge [top] (total spin) : oo506 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo506 13117.745316140531E-001 07o# : oo506 13119.595159962441E-005 -3. o3637852149E-004 -13087072701564E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo506 13116.346601406371E-005 -3.224076034360E-004 -1307228552850oE+ 20 07o# Dipole mome [bottom] (beta spin) : oo506 13111.938152910217E-004 -2.01572877713 E-004 -2.158727841893E+ 20 07o# Dipole mome [bottom] (total spin) : oo506 13113.629148215878E-005 -- 90467 850o12E-004 01.802773094547E+ 22 07o# Dipole mome [top] (alpha spin) : oo5.6 13113.463248902082E-005 -4.017213382479E-004 01.803983849032E+ 22 07o# Dipole mome [top] (beta spin) : oo506 13111.083216485207E-004 -3.239903124204E-004 -2.151064961374E+ 20 07o# Dipole mome [top] (total spin) : oo506 131o40 80105950546E-005 -5.288i58841129E-004 01.808530906588E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo506 13112.221032059069E-005 -5.30232797 553E-004 01.809534991033E+ 22 07o# Dipole mome [dimer] (beta spin) : oo506 13111.378067047071E-004 -13228116543170E-004 -1301953906o865E+ 20 07o# Dipole mome [dimer] (total spin) : oo506 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999809733716 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809736826 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809736838 CRequested integra 2 accuracy: 0.10E-06 : oo508 13111.267 o3279851E+023 07o# Enuc : oo508 131-3.733867813288E+ 23 07o# Ecore : oo508 13111.695353965834E+ 23 07o# Ecoul : oo5.8 131-13188390821056E+ 22 07o# Exc(1) : oo508 131100 11111111E+ 20 07o# Exc(2) : oo508 131-8.898796497050E+022 07o# Etot : oo508 13117.0639763t3497E-004 7o# Eadded : oo508 131-3.295357540478E+ 21 07o# Charge [bottom] (alpha spin) : oo508 131-3.2 4632330192E+ 21 07o# Charge [top] (alpha spin) : oo508 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo508 131-3.19i190952215E+ 21 07o# Charge [bottom] (beta spin) : oo508 131-3.2 2798756830E+ 21 07o# Charge [top] (beta spin) : oo508 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo508 131-6.492548492693E+ 21 07o# Charge [bottom] (total spin) : oo508 131-6.407431087022E+ 21 07o# Charge [top] (total spin) : oo508 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo508 13117.747079258552E-001 07o# : oo508 13119.7330459o3270E-005 -3.529024003104E-004 -13061357422127E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo508 13116.785088184902E-005 -- 265547760831E-004 -13044243809688E+020 07o# Dipole mome [bottom] (beta spin) : oo508 13112.025790088869E-004 - 112586654661E-004 -2.104970743636E+ 20 07o# Dipole mome [bottom] (total spin) : oo508 13114.886700119355E-005 -- 997006470460E-004 01.805565039700E+ 22 07o# Dipole mome [top] (alpha spin) : oo508 13114.66496659-211E-005 -4.107260664803E-004 01.806877081489E+ 22 07o# Dipole mome [top] (beta spin) : oo508 13111.329143444688E-004 -3.4222820259-0E-004 -13582547200362E+ 20 07o# Dipole mome [top] (total spin) : oo508 13113.932430396070E-005 -5.290551766883E-004 01.808-53633251E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo508 13112.064629495879E-005 -5.303 96124301E-004 01.809545817055E+ 22 07o# Dipole mome [dimer] (beta spin) : oo508 13111.347659535340E-004 -132299i7672885E-004 -13056183800410E+ 20 07o# Dipole mome [dimer] (total spin) : oo508 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999809643289 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809641814 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809641841 CRequested integra 2 accuracy: 0.10E-06 : oo60 13111.267 o3279851E+023 07o# Enuc : oo60 131-3.733901742078E+023 07o# Ecore : oo60 13111.695393 1603E+023 07o# Ecoul : oo60 131-13188442013671E+ 22 07o# Exc(1) : oo60 131100 11111111E+ 20 07o# Exc(2) : oo60 131-8.898796659917E+022 07o# Etot : oo60 13116.031109i76360E-004 7o# Eadded : oo60 131-3.29511-621342E+021 07o# Charge [bottom] (alpha spin) : oo60 131-3.204871249328E+021 07o# Charge [top] (alpha spin) : oo60 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo60 131-3.197071905655E+ 21 07o# Charge [bottom] (beta spin) : oo60 131-3.202917803 90E+ 21 07o# Charge [top] (beta spin) : oo60 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo60 131-6.492190526o97E+ 21 07o# Charge [bottom] (total spin) : oo60 131-6.407789052818E+ 21 07o# Charge [top] (total spin) : oo60 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo60 13117.747439189896E-001 07o# : oo60 13111.048791415084E-004 -3.651660174668E-004 -13015143976559E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo60 13117.581803546291E-005 -3.372679393445E-004 -9.970162230650E-021 07o# Dipole mome [bottom] (beta spin) : oo60 131o2.179948543048E-004 - 342354459053E-004 -2.011529811640E+ 20 07o# Dipole mome [bottom] (total spin) : oo60 13116.13167372169 E-005 -4.156495255536E-004 01.807154216731E+ 22 07o# Dipole mome [top] (alpha spin) : oo60 131150857946286536E-005 -4.260687845162E-004 01.808529184161E+ 22 07o# Dipole mome [top] (beta spin) : oo60 13111.572938773653E-004 -3.735197991617E-004 -13258419229991E+ 20 07o# Dipole mome [top] (total spin) : oo60 131o30811386389008E-005 -5.291716775009E-004 01.808403423170E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo60 13111.933705499124E-005 -5.30391o606856E-004 01.809588759685E+ 22 07o# Dipole mome [dimer] (beta spin) : oo60 13111.322462735116E-004 -13231665163779E-004 -13056910545440E+ 20 07o# Dipole mome [dimer] (total spin) : oo60 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999809750387 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809752329 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809752346 CRequested integra 2 accuracy: 0.10E-06 : oo602 13111.267 o3279851E+023 07o# Enuc : oo6.2 131-3.73 957627936E+ 23 07o# Ecore : oo602 13111.695474195967E+023 07o# Ecoul : oo602 131-13188695059287E+ 22 07o# Exc(1) : oo602 131100 11111111E+ 20 07o# Exc(2) : oo602 131-8.898796580469E+022 07o# Etot : oo602 13116.080557354836E-004 07o# Eadded : oo6.2 131-3.295146626435E+ 21 07o# Charge [bottom] (alpha spin) : oo6.2 131-3.204843244236E+ 21 07o# Charge [top] (alpha spin) : oo602 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo6.2 131-3.19i179393914E+ 21 07o# Charge [bottom] (beta spin) : oo6.2 131-3.202810315131E+ 21 07o# Charge [top] (beta spin) : oo602 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo602 131-6.492306020349E+021 07o# Charge [bottom] (total spin) : oo602 131-6.407653559366E+ 21 07o# Charge [top] (total spin) : oo602 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo602 13117.746384015329E-021 07o# : oo602 13111.058796236908E-004 -3.772906o81885E-004 -13129876682181E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo6.2 13117.731480086370E-005 -3.481154323084E-004 -13110930514296E+ 20 07o# Dipole mome [bottom] (beta spin) : oo602 13112.205921018561E-004 -2.572076095874E-004 -2.240176708298E+ 20 07o# Dipole mome [bottom] (total spin) : oo602 13116.474016280555E-005 -4.255675583167E-004 01.807123495034E+ 22 07o# Dipole mome [top] (alpha spin) : oo602 13116.196613118936E-005 -4.356009936662E-004 01.808549853272E+ 22 07o# Dipole mome [top] (beta spin) : oo602 13111.641039i13434E-004 -3.929700410517E-004 -13259424488528E+ 20 07o# Dipole mome [top] (total spin) : oo602 1311- 757624172396E-005 -5.298154569555E-004 01.808375094870E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo602 13111.867517367815E-005 -5.309739065531E-004 01.809656280680E+ 22 07o# Dipole mome [dimer] (beta spin) : oo602 13111.310467700444E-004 -13243923416610E-004 -13022991276053E+ 20 07o# Dipole mome [dimer] (total spin) : oo602 1311 07o###3No applied E-field ### Grid integra ed density: o1 8.999809912456 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809915082 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809915095 CRequested integra 2 accuracy: 0.10E-06 : oo604 13111.267 o3279851E+023 07o# Enuc : oo6.4 131-3.733943252029E+ 23 07o# Ecore : oo604 13111.695441234956E+ 23 07o# Ecoul : oo604 131-13188509241275E+ 22 07o# Exc(1) : oo604 131100 11111111E+ 20 07o# Exc(2) : oo604 131-8.898796613489E+ 22 07o# Etot : oo604 131 6.947537681299E-004 07o# Eadded : oo6.4 131-3.7 4977851425E+ 21 07o# Charge [bottom] (alpha spin) : oo6.4 131-3.7 5012019245E+ 21 07o# Charge [top] (alpha spin) : oo6.4 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo6.4 131-3.197079389378E+ 21 07o# Charge [bottom] (beta spin) : oo604 131-3.7 2910319867E+ 21 07o# Charge [top] (beta spin) : oo604 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo604 131-6.492057240803E+ 21 07o# Charge [bottom] (total spin) : oo604 131-6.407922338912E+ 21 07o# Charge [top] (total spin) : oo604 131-1.289997957972E+022 07o# Charge [dimer] (total spin) : oo604 131373746807206032E-001 07o# : oo604 13111.064 95286356E-004 -- 752559558-50E-004 -13071889778823E+ 20 07o# Dipole mome [bottom] (alpha spin) : oo6.4 131 7.840431894822E-005 -- 447969964352E-004 -1305-536201144E+ 20 07o# Dipole mome [bottom] (beta spin) : oo604 13112.222315248961E-004 -2.518544413377E-004 -2.125795491288E+ 20 07o# Dipole mome [bottom] (total spin) : oo604 131 6.53091-502645E-025 -4.207963244571E-004 01.809452993104E+ 22 07o# Dipole mome [top] (alpha spin) : oo604 131 6.24307 505847E-005 -4.303228396410E-004 01.810916136757E+ 22 07o# Dipole mome [top] (beta spin) : oo604 13111.6513700o3903E-004 -3.829206531840E-004 -7.898463331603E-001 07o# Dipole mome [top] (total spin) : oo604 13113.690144258672E-005 -5.304565430677E-004 01.808360015700E+ 22 07o# Dipole mome [dimer] (alpha spin) : oo6.4 13111.786776485-57E-005 -5.315435991129E-004 01.809739109968E+ 22 07o# Dipole mome [dimer] (beta spin) : oo604 13111.29564562 312E-004 -13256031203773E-004 -13016216264266E+ 20 07o# Dipole mome [dimer] (total spin) : oo604 1313 07o###3No applied E-field ### Grid integra ed density: o1 8.999809998226 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809997248 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.999809997268 CRequested integra 2 accuracy: 0.10E-06 : oo606 13111.267 o3279851E+023 07o# Enuc : oo606 131-3.733973541548E+023 07o# Ecore : oo606 13111.695489157803E+023 07o# Ecoul : oo606 131-1318868565-574E+ 22 07o# Exc(1) : oo606 131100 11111111E+ 20 07o# Exc(2) : oo606 131-8.898796693515E+ 22 07o# Etot : oo606 13116.867512056929E-004 07o# Eadded : oo6.6 131-3.594401675769E+021 07o# Charge [bottom] (alpha spin) : oo6.6 131-3.505588194902E+ 21 07o# Charge [top] (alpha spin) : oo6.6 131-6.499989870670E+ 21 07o# Charge [dimer] (alpha spin) : oo606 131-3.196568040749E+021 07o# Charge [bottom] (beta spin) : oo606 131-3.533421668306E+ 21 07o# Charge [top] (beta spin) : oo606 131-6.391989709045E+ 21 07o# Charge [dimer] (beta spin) : oo606 131-6.490969716507E+ 21 07o# Charge [bottom] (total spin) : oo606 131-6.409009o63208E+021 07o# Charge [top] (total spin) : oo606 131-13289997957972E+022 07o# Charge [dimer] (total spin) : oo6m] (total spin) : oo5 oo5007o# Eadded : oo6.6 131-3.594401675769E+021 07o# Charge [bottom] (alpha s>: oo406 13111.695448986658rt_] (ao604 14.03071529 (aloo6.2 1311t_td4201No applied E-field ### Grid ] (alpha spin) : oo6.6 131-6.499+021mer]40421 pin) : oo606 131-6.[bott101832 oo60 13. oot>:7lphaoo602 1313alph1193No applied E-field ### Grid ] (total spin) : oo606 131-13289# Ch (alph67spin) : oo606 131-6.[dimotal7tddf27o604 14.1al2h5E+ 2 oo504 289 4t_td6754o applied E-field ### Grid (total spin) : oo6m] (total sp[dim49ft>: 4436spin) : o502 131 1.4i134.490071E-004 -13228116543170E-004 -1301953906o865E+ 20 07o# Dipol23 07o# Ecor8757690762 spin) : oo408 13111.267 o: 1851E+023 07o# Enuc : oo4.4 131-0E-06 : oo408 13111.267 o: 1731E+023 07o# Enuc : oo606 131-3.733973541548E+023 07o# Ecore : oo508 13111.695353965834E+23 07o# Ecoul : oo504 131-13188063223591E+23 07o# Ecoc(1) oo38dft>: oo60 131100 11111111E+ 20 07o# Exc(67oot>85ddft>: oo604 131-8.898796613489E+ 22 07o# Etot : oo508 13117.0639763t3497E-0+ 20 07o#added : oo60 131-3.29511-621342E+021 07o# Ch517E+ 03108m] (alpha spin) : oo6.6 131-3.2 4634>: 0762 21 07o# Charge [top] (alpha spin) : oo508 131-3.2 4605808E+tt10 07o# Charge [dimer] (alpha spin) : oo606 131-3.19i190952215E+ 21 07o# Charge [bottom] (beta spin) : oo508 131-3.2 419038>: 1 07o# Charge [dimer] -004 -13l spin) : oo606 131-3.2 46036 (to9+ 21 07o# Charge [top]4 01.l spin) : oo606 31-6.492548492693E+ 21 07o# Charge [bottom] (total spin) : oo508 131-3.19i190664990711 07o# Charge [dimer]] (total spin) : oo606 131-13289997956627616.13 07o# Charge [dimer] (total spin) : oo6m] (t13117.747079258552E-001 07o# : oo508 13119.7330459o3270E-+021 07o#2559517+ 22 spin) bottom] (alpha s>: oo406 131mome [bot44e [b4367pin) : oo6.6 1321 07o#251] (t879726pin) : oo606 131-13289# C846: 17404in) : oo6m] (tmome [di881339562361spin) : 57oo602 13111585o38574312E-004 -13256031203773E-004 -13016216264266E+ 20 07o# Dipole 07o# Ecor93: 355 oo604 1317359tddf97l spin) applied E-field ### Grid dft>: oo508 13119.7330459o3270E-+021 07o#ied E-ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.sp24231E+023 07o# Enuc : oo606 131-0E-06 Grid integra ed density: o1 8.sp2560009032 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.sp2509752329 CRequested integra 2 accuracy: 0.119.7330459o3270E-73 07o# Ecore : oo60 13111.695393 1603E+71-6.3919897oul 045E076ft>: oo602 131-13188695059287E+73 07o# Ecoc(1)3446885ddft> oo60 131100 11111111E7 13117.7474xc(61beta04ddft>: oo606 131-8.898796693515E73 07o# E Etot : oo508 13117.0639763t3497E-07 13117.74added : oo6.6 131-3.594401675769E7 mome [to8mer]7o##1tom] (alpha spin) : oo40671-6.3919897r9390 o3121 07o# Charge [top] (beta sp809534991033E+ 22 07o# Dipol71-6.3919897r0E- o936 07o# Charge [dimer] (beta 809534991033E+ 22 07o# Dipol71-6.39198i190952215E+ 21 07o# Charge [bottom] (beta spin) : oo508 71-6.3919897 o6 (be(t2821 07o# Charge [top] (beta spin) : oo606 171-6.3919897r0o###om] 5 07o# Charge [dimer] (beta spin) : oo606 71-6.39198i18492693E+ 21 07o# Charge [bottom] (total spin) : oo50871-6.39198i1900 o328d < 21 07o# Charge [top] (total spin) : oo602 71-6.39198i19.4i8 (al91 07o# Charge [dimer] (total spin) : oo602 7 13117.747479258552E-001 07o# : oo508 13119.7330459o3270E-7 mome [bo846:56:563004 -13015143976559E+ 20 07o# Dipol7 mome [8.tddf805o3a spin) 9602 1311- 3967sp460No applied E-field ### Grid (beta sp809534991033E+ 22 07o# Dipol71-6.3919[top86404 o956in) :721be302645E-025 -4.207963244571E-004 01.809452993104E+ 22 07o# Dipol71-6.3919[to56691581be1pin) :614846: oo6.4 4594523ddft672E-005 -5.304565430677E-004 01.808360015700E+ 22 07o# Dipol73 07o# Edi87et182c(2) spin) : oo602 13111.2678.4a 369997248 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.4a 369752346 CRequested integra 2 accuracy: 0.1 o1 8.99980976273 07o# Ecore : oo602 13111.695474195967E+7.3 07o# Ecoul 0262055dft>: oo602 131-13188695059287E+732 07o# Exc(1)8.42209dft>: oo606 131100 11111111E7.20 07o# Exc(20t>: 69ddft>: oo604 131-8.898796613489E732 07o# Etot : oo508 13117.0639763t3497E-07 07o# Eadded : oo408 131-3.293044642877E7 mome [to8pha t oo55om] (alpha spin) : oo60 7.3 07o# Ec2dft>:4beta 21 07o# Charge [top] (alpha spin) : oo6.6 7.3 07o# Ec20701934E+4 07o# Charge [dimer] (beta 809534991033E+ 22 07o# Dipol71131-3.19i179393914E+ 21 07o# Charge [bottom] (beta spin) : oo6.2 7.3 07o# Ec1] (ac(2223 07o# Charge [dimer] -004 -13l spin) : oo6067.3 07o# Ec20ta021 dft>07o# Charge [dimer] (beta spin) : oo606 7131-6.492306020349E+021 07o# Charge [bottom] (total spin) : oo60271131-3.19i1789243er] 07o# Charge [dimer] -004 01.809452993104E+ 22 07o# Dipol711-1328999795:7202tddf 07o# Charge [dimer] (total spin) : oo6m] 7.20 07o# E79258552E-001 07o# : oo508 13119.7330459o3270E-7 4 -3.772906o8956702904 -13071889778823E+ 20 07o# Dipol7 4 -3.7729 o1 [boal spinrt_tddf1:566o###l spin) : oo6067.3 07o# Exc16431mer]502 131_tddf: 71076o974E-005 -2.910482253604E-004 -13 oo508 13119.7330459o3270E-7 4 -3.7729rt_55692 oo60 rt_tddf>: 2tom]9694 13111.65a4627730211E-005 -4.107260664803E-004 01.806877081489E+ 22 07o# Dipol7 mome [to7585o6439ta spin) :spin) : oo508 13119.7330459o3270E-7 4 -3.775 -5.ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.487064009000 CRequested integra 2 accuracy: 0.10E-06 : oo408 13111.267 o296474009000 CRequested integra 2 accuracy: 0.10E-06 : oo408 13111.267 o296499915095 CRequested integra 2 accuracy: 0.119.7330459o3270E-7 07o# Ecore : oo604 13111.695441234956E+723 07o# Ecoul8mer]16.ft>: oo606 131-1318868565-574E+722 07o# Exc(1)099(to1ft>: oo60 131100 11111111E7 20 07o# Exc(9900 oo2dft>: oo604 131-8.898796613489E7322 07o# Etot : oo604 131 6.947537681299E-074 07o# Eadded : oo408 131-3.293044642877E7 21 07o# Cha670E+530o50 131a spin) : oo60 7. 131-3.7 5012>: 045E21 07o# Charge [top] (beta sp809534991033E+ 22 07o# Dipol73-6.39198970974be637)0907o# Charge [dimer] (beta 809534991033E+ 22 07o# Dipol71131-3.197079389378E+ 21 07o# Charge [bottom] (beta spin) : oo604 7 131-3.7 2910eta850e [b07o# Charge [dimer] -004 -13l spin) : oo6067.1-6.499989870161dE+0221 07o# Charge [top]4 01.l spin) : oo6067131-6.492057240803E+ 21 07o# Charge [bottom] (total spin) : oo60471131-3.19707l5o23alp4a 21 07o# Charge [top] (alpha oo508 13119.7330459o3270E-7 131-3.197071tddf_tdd1 07o# Charge [dimer] (alph oo508 13119.7330459o3270E-7 131-3.19 E79258552E-001 07o# : oo508 13119.7330459o3270E-7 4 -- 75255974tdd1 spin) 13071889778823E+ 20 07o# Dipol7 mome [bo24309771:56in) : dsp spin) :ml 9220o applied E-field ### Grid ] (alpha spin) : oo6.6 7 mome [di322 ddft.99 spin) : spin) : pha so502 131148o05189373102645E-025 -4.207963244571E-004 01.809452993104E+ 22 07o# Dipol7121 07o# C4be67803 76 spinrt_tddf614807054664 13111.651175>: 84E-004 -3.929700410517E-004 -132spin) : oo6.6 7 mome [top]8E+ 23990 spin) applied E-field ### Grid (alph oo508 13119.7330459o3270E-7 131-3.1[dim7E+ arge24spin) :m+ 21(betspin) <13111.: 2533856E-004 -13224230515362E-004 -9.5806877081489E+ 22 07o# Dipol7 mome [dime7847a 86spin) : oo508 13119.7330459o3270E-7 4 -- 75004 -ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.s1.4i2009032 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.s799851E+023 07o# Enuc : oo508 131-0E-06 Grid integra ed density: o1 8.s79989752346 CRequested integra 2 accuracy: 0.1 o1 8.99980976273 07o# Ecore : oo606 13111.695489157803E+723 07o# Ecoul8>: 102E+t>: oo606 131-1318868565-574E+722 07o# Exc(1)462rt_tdt>: oo60 131100 11111111E7 20 07o# Exc(2969ft>:ddft>: oo506 131-8.898796675259E7 22 07o# Etot : oo606 13116.867512056929E-074 07o# Eadded : oo408 131-3.293044642877E7 21 07o# C+ 23-50E230om] (alpha spin) : oo6.67 131-3.505586.f02h717 21 07o# Charge [top] (total 806877081489E+ 22 07o# Dipol7 -6.39198970982E-00ottom7o# Charge [dimer] (beta 809534991033E+ 22 07o# Dipol71131-3.196568040749E+021 07o# Charge [bottom] (beta spin) : oo606 7 131-3.533421o50 76+0221 07o# Charge [top]004 - 101978851034E+ 20 07o# Dipol7 -6.391989709676476e [b07o# Charge [dimer] 4 01.01978851034E+ 20 07o# Dipol7 31-6.490969716507E+ 21 07o# Charge [bottom] (total spin) : oo60671131-3.19656103930421+ 21 07o# Charge [top] (total spin) : oo602 71131-3.1965612)p]573o2 07o# Charge [dimer] (total spin) : oo602 7total spin) : oo5 oo5007o# Eadded : oo6.6 131-3.594471675769E+021 916 8013904 -13087072701564E+ 20 07o# Dipol7total sp[di78022938] (ain) : oo606 7 131-3.5 Exc(84322] (bein) : 991489+02 13114[b5634>5(bet2645E-025 -4.207963244571E-004 01.809452993104E+ 22 07o# Dipol7121 07o# C: s2 23alpin) : oo6.6 7 21 07o#5.72297a 7df9 spin) : oo508 13119.7330459o3270E-7 5 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.t>: 851E+023 07o# Enuc : oo6.2 131-0E-06 Grid integra ed density: o1 8.t>8019752346 CRequested integra 2 accuracy: 0.10E-06 : oo602 13111.2678.t>80751E+023 07o# Enuc : oo606 131-3.733973541548E+073 07o# Ecore : oo508 13111.695353965834E+7. 07o# Ecoul861080_tdt>: oo606 131-1318868565-574E+722 07o# Exc(1)732434b1E-00 oo60 131100 11111111E7 20 07o# Exc(64444461ddft>: oo606 131-8.898796693515E7322 07o# Etot : oo508 13117.0639763t3497E-07 20 07o#added : oo408 131-3.293044642877E7 21 07o# Ch8) <40b9551m] (alpha spin) : oo6.67 131-3.2 4630 o662 1 07o# Charge [dimer]-004 01.a spin) : oo606 7 131-3.2 4609m 21>: 07o# Charge [dimer] (alpha spin) : oo60 7.131-3.19i190952215E+ 21 07o# Charge [bottom] (beta spin) : oo508 7 131-3.2 419dd0_td64821 07o# Charge [top] (beta spin) : oo602 17 131-3.2 4607+ 227326 07o# Charge [dimer] (beta in) : oo602 17 131-3.2969716507E+ 21 07o# Charge [bottom] (total spin) : oo60671131-3.19i198177dft145 07o# Charge [dimer] -004 01.809452993104E+ 22 07o# Dipol71131-3.19i1917pha 182(b 07o# Charge [dimer] (total spin) : oo602 7t13117.747079258552E-001 07o# : oo508 13119.7330459o3270E-7 21 07o#0215to051 er]44 -13087072701564E+ 20 07o# Dipol7t21 07o#di0581346: oo60671131-3.1[top]8>: 46<3ein) :19585b502 131 1.459102E35340E-004 -132299i7672885E-0 (alpha spin) : oo60 7.131-3.1#5.733148t2822in) : oo60 7.131-3.1#1.65890462785spin) : oo508 13119.7330459o3270E-7 21 07o#ied E-ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.2151 9665150 CRequested integra 2 accuracy: 0.10E-06 : oo506 13111.2678.21>: 665150 CRequested integra 2 accuracy: 0.10E-06 : oo506 13111.2678.21>b581E+023 07o# Enuc : oo606 131-3.733973541548E+083 07o# Ecore : oo60 13111.695393 1603E+81-6.3919897oul82(b5o328t>: oo606 131-1318868565-574E+83 07o# Ecoc(145E2E+ 21E-00 oo60 131100 11111111E8 13117.7474xc(p] (a0967dft>: oo606 131-8.898796693515E83 07o# E Etot : oo508 13117.0639763t3497E-08 13117.74added : oo408 131-3.293044642877E81-6.3919[to9402216431tom] (alp a spin) : oo6.681-6.391989779229646692 07o# Charge [dimer] -004 01.a spin) : oo60 81-6.391989775d706]] 74 07o# Charge [dimer] (beta a spin) : oo60 81-6.39198i190952215E+ 21 07o# Charge [bottom] (beta spin) : oo508 81-6.3919897 o15 : oo602 181-6.391989771.930>:7(1307o# Charge [dimer] (beta in) : oo602 181-6.39198i18492693E+ 21 07o# Charge [bottom] (total spin) : oo50881-6.39198i191 346.f0 07o# Charge [dimer] -004 -13 oo508 13119.7330459o3270E-81-6.39198i191(alp45E+5om7o# Charge [dimer] (beta oo508 13119.7330459o3270E-81-6.391987079258552E-001 07o# : oo508 13119.7330459o3270E-8 mome [bo85dft>0384104 -13071889778823E+ 20 07o# Dipol8 mome [bo48468 (al70om] (6 : oo508 81-6.391989.1dft>1402636spin6 : oo60683 07o# Edi534b534b94pin) : oo60 81-6.3919E4.17 5021012pin) 825821 spin) 14054oo604 131756192777065502 1#ad767E703opi37 applied E-field ### Grid dft>: oo508 13119.7330459o3270E-8 mome [ied E-ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.25r] 9752346 CRequested integra 2 accuracy: 0.10E-06 : oo602 13111.2678.25r809997248 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.25r809752346 CRequested integra 2 accuracy: 0.1 o1 8.99980976283 07o# Ecore : oo602 13111.695474195967E+8.3 07o# Ecoul8ddf (b3t>: oo606 131-1318868565-574E+832 07o# Exc(1t_t8-005dt>: oo606 131100 11111111E8 20 07o# Exc(ft>48 34ddft>: oo606 131-8.898796693515E832 07o# Etot : oo508 13117.0639763t3497E-08 07o# Eadded : oo408 131-3.293044642877E8 mome [to9642o4pi4>9602 13 a spin) : oo6.6813 07o# Ec28 38(b357021 07o# Charge [top] (beta sp809545817055E+ 22 07o# Dipol833 07o# Ec21ota0t>492 07o# Charge [dimer] (tota809545817055E+ 22 07o# Dipol833 07o# i190952215E+ 21 07o# Charge [bottom] (beta spin) : oo508 813 07o# Ec1]h66fr] (9 07o# Charge [dimer] -004 01.56910545440E+ 20 07o# Dipol833 07o# Ec20 21>93891b 07o# Charge [dimer] (tota56910545440E+ 20 07o# Dipol833 07o# i18492693E+ 21 07o# Charge [bottom] (total spin) : oo508813 07o# i1979054a462021 07o# Charge [top] (beta sp oo508 13119.7330459o3270E-8 3 07o# i192031039321 07o# Charge [dimer] (alph oo508 13119.7330459o3270E-8 3 07o# 7079258552E-001 07o# : oo508 13119.7330459o3270E-8 4 -3.772905ha s6]]5004 -13129876682181E+ 20 07o# Dipol832 07o# Ex500f0 3>: o6046 : oo60683mome [bo5] (al47642spin) :18piE-005 -5.086207910356E-00-004 -13 oo508 13119.7330459o3270E-8 4 -3.773dde029091861in) : oo60 814 -3.773d460037113106n) 801 spin) : oo508 813 07o#13114 -89793 spin) : oo508813 07o#Ecot_t91640ddfto604 131718a3-50E00aoo602 8.532027111283048E-004 - 342354459053E-dft>: oo508 13119.7330459o3270E-813 07o#E004 -ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.2tddf51E+023 07o# Enuc : oo60 131-0E-06 Grid integra ed density: o1 8.2t30421E+023 07o# Enuc : oo60 131-0E-06 Grid integra ed density: o1 8.2t3009915082 CRequested integra 2 accuracy: 0.119.7330459o3270E-81 07o# Ecore : oo604 13111.695441234956E+823 07o# Ecoul714td145dt>: oo606 131-1318868565-574E+832 07o# Exc(1215E5 o11E-00 oo60 131100 11111111E8 20 07o# Exc(438912439dft>: oo606 131-8.898796693515E8322 07o# Etot : oo604 131 6.947537681299E-084 07o# Eadded : oo60 823 07o# Ec4.490a4622321 07o# Charge [top] (beta sp809534991033E+ 22 07o# Dipol823 07o# Ec4>:7l: 44 07o# Charge [dimer] (beta 809534991033E+ 22 07o# Dipol81131-3.197079389378E+ 21 07o# Charge [bottom] (beta spin) : oo604 823 07o# Ec18p6486764221 07o# Charge [top] (beta spl spin) : oo508813 07o# Ec4>14 o106.1 07o# Charge [dimer] (alphl spin) : oo508813 07o# i18492693E+ 21 07o# Charge [bottom] (total spin) : oo50881131-3.1970776821>827521 07o# Charge [top] (beta sp oo508 13119.7330459o3270E-81131-3.197072314809 s6 07o# Charge [dimer] (alph oo508 13119.7330459o3270E-8 131-3.19 E79258552E-001 07o# : oo508 13119.7330459o3270E-8 4 -- 752555000500363loo6.13129876682181E+ 20 07o# Dipol833 07o# Ec2E-67662098oo6.46 : oo50881131-3.1#dim17t_tdp4601pin) 08 13111.3240723t>: 11E-005 -4.107260664803E-004 01.806877081489E+ 22 07o# Dipol8 131-3.1[2C8575730 (to spin) : 79248oo6.4 1311156(2)4075 21 004 -13231665163779E-0 (tota56910545440E+ 20 07o# Dipol83131-3.1[9imer4d7989189pin) : oo508 81131-3.1#di9372 o15344 spin) : oo508 13119.7330459o3270E-814 -- 75004 -ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.215E451E+023 07o# Enuc : oo60 131-0E-06 Grid integra ed density: o1 8.2862751E+023 07o# Enuc : oo60 131-0E-06 Grid integra ed density: o1 8.2862731E+023 07o# Enuc : oo606 131-3.733973541548E+083 07o# Ecore : oo606 13111.695489157803E+823 07o# Ecoul80o#56491E-00 oo60 131-1318868565-574E+832 07o# Exc(1)1 7.2>:ddft> oo60 131100 11111111E8 20 07o# Exc(56re 1 erdft>: oo606 131-8.898796693515E8322 07o# Etot : oo606 13116.867512056929E-084 07o# Eadded : oo6.4 131-3.7 4977851425E8 21 07o# C+ (667324471m] (alpha spin) : oo6.6823 07o# Ec21533870641 07o# Charge [dimer]] (total a spin) : oo508 813 07o# Ec21tdd782407 07o# Charge [dimer] (beta a spin) : oo60 81131-3.196568040749E+021 07o# Charge [bottom] (beta spin) : oo606 813 07o# Ec18p7564010t>07o# Charge [dimer] 004 - 1l spin) : oo508813 07o# Ec210o38m2E+ b 07o# Charge [dimer] (tota56910545440E+ 20 07o# Dipol8331-6.490969716507E+ 21 07o# Charge [bottom] (total spin) : oo60681131-3.1965677 34474921 07o# Charge [top] (beta sp oo508 13119.7330459o3270E-81131-3.196562289613ttom 07o# Charge [dimer] (alph oo508 13119.7330459o3270E-8 otal spin) : oo5 oo5007o# Eadded : oo6.6 131-3.594481675769E+0215275o50>i37 applied E-f682181E+ 20 07o# Dipol83otal spi4.537l31522405o6.46 : oo6.6 131-3.594481675769E+Exc362089421 n) :5spin) : oo60 8 07o# Eco9E5 oet:513 spin) 48 : oo508 13119.7330459o3270E-815 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.6<3e14009000 CRequested integra 2 accuracy: 0.10E-06 : oo408 13111.267 o245919752346 CRequested integra 2 accuracy: 0.10E-06 : oo602 13111.2678.4459031E+023 07o# Enuc : oo606 131-3.733973541548E+083 07o# Ecore : oo508 13111.695353965834E+8. 07o# Ecoul (be0208EE-00 oo60 131-1318868565-574E+832 07o# Exc(12187s 627dft> oo60 131100 11111111E8 20 07o# Exc(3ac(22 21E-00: oo606 131-8.898796693515E8322 07o# Etot : oo508 13117.0639763t3497E-08 20 07o#added : oo6.4 131-3.7 4977851425E8 21 07o# Ch21ed <96228m] (alpha spin) : oo6.682 131-3.2 464620t oo0221 07o# Charge [top]004 - 1a spin) : oo60 8 131-3.2 462249 (5064m 07o# Charge [dimer] (alpha spin) : oo60 8 131-3.26568040749E+021 07o# Charge [bottom] (beta spin) : oo606 81 131-3.2 4190: 5 07o# Charge [dimer] (beta spin) : oo606 8 131-3.2659716507E+ 21 07o# Charge [bottom] (total spin) : oo60681 131-3.26567767E8-009 07o# Charge [dimer] -004 01. oo508 13119.7330459o3270E-81 131-3.265672E55r8041b 07o# Charge [dimer] (total spin) : oo602 8 20 07o# E : oo5 oo5007o# Eadded : oo6.6 131-3.59448121 07o#021555939t8070 applied E-f682181E+ 20 07o# Dipol8320 07o#536_t38p64180_spin6 : oo6.6 131-3.59448121 07o#313.21e3864095n) : oo60 8121 07o# Ch0777(662124spin6 : oo606 8 131-3.[bo242t38824247pin) : oo602 8 20 07o 4.21 oo289220spin) : oo60 8121 07o#co979102502)p]spin) : oo60681 131-3. Ex>6_t7] (t10602 1311- 171d83o296402 1318t202804549 0o applied E-field ### Grid dft>: oo508 13119.7330459o3270E-81 131-3. ied E-ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.>: d531E+023 07o# Enuc : oo606 131-0E-06 Grid integra ed density: o1 8.5.2t39997248 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.5.2t281E+023 07o# Enuc : oo606 131-3.733973541548E+093 07o# Ecore : oo60 13111.695393 1603E+91-6.3919897oul77: ds054E-00 oo60 131-1318868565-574E+93 07o# Ecoc(12 23916 9dft> oo60 131100 11111111E9 13117.7474xc(46t7NE77ddft>: oo506 131-8.898796675259E93 07o# E Etot : oo508 13117.0639763t3497E-09 13117.74added : oo6.4 131-3.7 4977851425E91-6.3919[to9opino6t7138m] (alpha spin) : oo6.691-6.391989779t91640d5421 07o# Charge [top]004 - 1a spin) : oo60 91-6.39198977120f(4661om 07o# Charge [dimer] (alpha spin) : oo60 91-6.391986568040749E+021 07o# Charge [bottom] (beta spin) : oo606 91-6.3919897 o57978opi+021 07o# Charge [top] (total l spin) : oo60691-6.391989770h21al5003 07o# Charge [dimer] (beta spin) : oo606 91-6.39198i18492693E+ 21 07o# Charge [bottom] (total spin) : oo50891-6.391986565o66.2td55 21 07o# Charge [top] (total oo508 13119.7330459o3270E-91-6.3919865621989td5160 07o# Charge [dimer] (alph oo508 13119.7330459o3270E-91-6.39198 E : oo5 oo5007o# Eadded : oo6.6 131-3.59449 mome [bo85 ds34h8) 04 -13129876682181E+ 20 07o# Dipol91-6.3919897o: oo50891-6.3919#co9122178op305pin) : oo6.6 131-3.594491-6.3919#5.3] 32020f6spin) 6 : oo60 91-6.3919 915 ds91(1) n) <7198977rtd72E771dfo6.4 13111259310695f1E-005 -4.107260664803E-004 01.01978851034E+ 20 07o# Dipol91-6.3919 4.872646670812pin) : oo60 91-6.3919 dime089639(t19spin) : oo50891-6.3919 Ex>8874161E-.602 1311- 21e4992E75602 1318t o: 28166) 04 -13129876ield ### Grid dft>: oo508 13119.7330459o3270E-9 mome [ied E-ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.710t121E+023 07o# Enuc : oo60 131-0E-06 Grid integra ed density: o1 8.7117721E+023 07o# Enuc : oo60 131-0E-06 Grid integra ed density: o1 8.711774009000 CRequested integra 2 accuracy: 0.119.7330459o3270E-9 07o# Ecore : oo602 13111.695474195967E+9.3 07o# Ecoul77:>: 88t>: oo606 131-1318868565-574E+932 07o# Exc(1273106121E-00 oo60 131100 11111111E9 20 07o# Exc(f79t88446dft>: oo506 131-8.898796675259E932 07o# Etot : oo508 13117.0639763t3497E-09 07o# Eadded : oo6.6913 07o# Ec2895872 21 21 07o# Charge [top] (alpha spin) : oo6.6 913 07o# Ec258407564220 07o# Charge [dimer] (alphspin) : oo6.6 913 07o# 6568040749E+021 07o# Charge [bottom] (beta spin) : oo606 913 07o# Ec1]27720805o21 07o# Charge [top] (beta spin) : oo602 1913 07o# Ec207 1762806 07o# Charge [dimer] (beta in) : oo602 1933 07o# i18492693E+ 21 07o# Charge [bottom] (total spin) : oo508913 07o# 656823t>:772t21 07o# Charge [top] (beta sp oo508 13119.7330459o3270E-913 07o# 65617625202t8m 07o# Charge [dimer] (alph oo508 13119.7330459o3270E-9 3 07o# 7079258552E-001 07o# : oo508 13119.7330459o3270E-9 4 -3.7729054##3N827504 -13087072701564E+ 20 07o# Dipol9 3 07o# 73 767108163loo6.6 : oo6069 07o# Ecorr0o##1r8099pin) : oo60 9120 07o# Ex165818.2857n) app : 886370E-005 -3.481154323084E (alph oo508 13119.7330459o3270E-9 3 07o# 4.20t 4907b28spin) : oo60 91mome [bo9537127f1:58spin) 8874oo602 1810e [4273113o applied E-field ### Grid dft>: oo508 13119.7330459o3270E-913 07o#E004 -ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.to1f44009000 CRequested integra 2 accuracy: 0.10E-06 : oo408 13111.267 o703059665150 CRequested integra 2 accuracy: 0.10E-06 : oo506 13111.2678.7030451E+023 07o# Enuc : oo60 131-19.7330459o3270E-91 07o# Ecore : oo604 13111.695441234956E+923 07o# Ecoul745E1r808t>: oo606 131-1318868565-574E+932 07o# Exc(1227f5167ft>: oo60 131100 11111111E9 20 07o# Exc(3727tol57dft>: oo606 131-8.898796693515E9322 07o# Etot : oo604 131 6.947537681299E-094 07o# Eadded : oo6.6923 07o# Ec2916322] 78m 07o# Charge [dimer]-004 -13110930514296E+ 20 07o# Dipol911-6.49998987c(f8: 88om7o# Charge [dimer] (beta 809534991033E+ 22 07o# Dipol91131-3.197079389378E+ 21 07o# Charge [bottom] (beta spin) : oo604 911-6.499989194e 62h21al1 07o# Charge [top] (beta spin) : oo602 1911-6.49998987031f51693>07o# Charge [dimer] (beta spin) : oo606 913 07o# i18492693E+ 21 07o# Charge [bottom] (total spin) : oo50891131-3.19707p]573] (a921 07o# Charge [top] (beta sp oo508 13119.7330459o3270E-91131-3.197071917p11r80m 07o# Charge [dimer] (alph oo508 13119.7330459o3270E-9 131-3.19 E79258552E-001 07o# : oo508 13119.7330459o3270E-9 4 -- 75255540b8t_66254 -13087072701564E+ 20 07o# Dipol9 131-3.194.28640144f51loo6.6 : (r s2 2iE-005 -5.086207910356E-00-004 -13l spin) : oo6069 2 07o# Exc 6in7577652pin) :004 -13224230515362E-0 (alpha spin) : oo60 9120 07o# E56re8662066(m] (rt_tdd02565706]56fo6.4 131114166rtoet:1E-005 -4.107260664803E-004 01.01978851034E+ 20 07o# Dipol9 2 07o# Ex73]- >: 48 app : oo60 9 131-3.1[2C 8112526771pin) : oo508 13119.7330459o3270E-9 4 -- 75ied E-ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8.92d1851E+023 07o# Enuc : oo6.2 131-0E-06 Grid integra ed density: o1 8.9624631E+023 07o# Enuc : oo606 131-0E-06 Grid integra ed density: o1 8.9624751E+023 07o# Enuc : oo508 131-19.7330459o3270E-9 07o# Ecore : oo606 13111.695489157803E+923 07o# Ecoul75>: >: 7t>: oo606 131-1318868565-574E+932 07o# Exc(127fs91(8EE-00 oo60 131100 11111111E9 20 07o# Exc(53028013ddft>: oo506 131-8.898796675259E9322 07o# Etot : oo606 13116.867512056929E-094 07o# Eadded : oo60 923 07o# Ec29 sd>:m1 07o# Charge [dimer]-004 01.a spin) : oo606 923 07o# Ec207146551958m7o# Charge [dimer] (beta 809534991033E+ 22 07o# Dipol91131-3.196568040749E+021 07o# Charge [bottom] (beta spin) : oo606 923 07o# Ec1(87l4 6i7>07o# Charge [dimer] -004 -13l spin) : oo6069 3 07o# Ec203tt8r809+ 21 07o# Charge [top4 01.01978851034E+ 20 07o# Dipol9 31-6.490969716507E+ 21 07o# Charge [bottom] (total spin) : oo60691131-3.19656896o734478 07o# Charge [dimer] -004 -13 oo508 13119.7330459o3270E-91131-3.19656>i3722l 92om7o# Charge [dimer] (beta oo508 13119.7330459o3270E-9 otal spin) : oo5 oo5007o# Eadded : oo6.6 131-3.594491675769E+02153Er32E+d254 -13087072701564E+ 20 07o# Dipol9 otal spin)7dd1 216792loo6.6 : oo606 923 07o# 144:2447277178m] (rt_tdd06537777024loo6.2 13044971td80394822E-005 -- 447969964352E-004 -13l spin) : oo60691131-3.1[bo92t63 236244pin) 14 030973o applied E-field ### Grid ] (alpha oo508 13119.7330459o3270E-9 otal spin)68 >:08_098(m] (rt_tdd17p1[ 5 ]2o6.4 1311115>:20875f1E-005 -4.107260664803E-004 01.a spin) : oo606 923 07o# 1316714595E+5(m] (rt_tdd119121)737dfo6.4 131114488m]9305879E-005 -5.303 96124301E-4 01.01978851034E+ 20 07o# Dipol9 31-6.4903116rt_91al04pin) 6 s4o602 13264l s8958076E-005 -5.298154569555E-004 01.808375094870E+ 22 07o# Dipol912 07o# 4.99718575h727pin) : oo60 9 131-3.1[bo50705071970 spin) : oo508 13119.7330459o3270E-9 5 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 819553621E+023 07o# Enuc : oo606 131-0E-06 Grid integra ed density: o1 811585421E+023 07o# Enuc : oo60 131-0E-06 Grid integra ed density: o1 81158559752346 CRequested integra 2 accuracy: 0.1 o1 8.99980976293 07o# Ecore : oo508 13111.695353965834E+9. 07o# Ecoul 64318282t>: oo606 131-1318868565-574E+932 07o# Exc(1234644.21E-00 oo60 131100 11111111E9 20 07o# Exc(492d173oddft>: oo506 131-8.898796675259E9322 07o# Etot : oo508 13117.0639763t3497E-09 20 07o#added : oo60 131-3.293044642877E9 21 07o# Ch99d12789+ 85 131a spin) : oo60 92 131-3.2 463517p2xc( 21 07o# Charge [top]004 - 1a spin) : oo60 91 131-3.2 4604 651l6m 07o# Charge [dimer] (alpha spin) : oo60 91 131-3.26568040749E+021 07o# Charge [bottom] (beta spin) : oo606 91 131-3.2 4 (bal537194l1 07o# Charge [top] (beta spin) : oo602 191 131-3.2 460054aul 0tom7o# Charge [dimer] (beta in) : oo602 191 131-3.2969716507E+ 21 07o# Charge [bottom] (total spin) : oo60691 131-3.2656846205o5771 07o# Charge [botto] (alpha oo508 13119.7330459o3270E-9 131-3.265605>:0748m]21 07o# Charge [bott4 01.808375094870E+ 22 07o# Dipol9120 07o# E : oo5 oo5007o# Eadded : oo6.6 131-3.59449 21 07o#021591736]]5964 -13087072701564E+ 20 07o# Dipol9 21 07o#di221 s47t729oo6.6 :7(487714 spin) :463e183E-00lied E-field ### Grid (beta spl spin) : oo60691 131-3. 2_85 34601453pin) 8872604oul14o602 131024l14179386370E-005 -3.481154323084E-004 -13tddft>: oo6.6 131-3.59449 20 07o#136_990c(41774m] (rt_tdd12ol5o58210oo60 13111 : oo60 91 131-3.2dd1203465t1[18m] (rt_tdd0m17t: 535b502 131 1.6h66849744E-004 -3.929700410517E-004(beta in) : oo602 191 131-3.2dime0282272E55pin) : oo60 91 131-3. 2_67ph14102E+spin) : oo508 13119.7330459o3270E-9 131-3. ied E-ntegra 2 accuracy: 0.119.7330459o3270E-9 131-3. ied E-nteSavaccr CRart poest 0.10E-06 Grid integra ed density: o1 818t28121E+023 07o# Enuc : oo606 131-0E-06 Grid integra ed density: o1 81275254009000 CRequested integra 2 accuracy: 0.10E-06 : oo408 13111.267 1275259752346 CRequested integra 2 accuracy: 0.1 o1 8.99980976103 07o# Ecore : oo60 13111.695393 1603E103 07o# Ecoul 5to054No app oo606 131-1318868565-574E103 07o# Ecoc(120er]4:51E-00 oo60 131100 11111111103 07o# Exc(42p756tom 07o: oo506 131-8.898796675259103 07o# E Etot : oo508 13117.0639763t3497E-103 07o# added : oo60 131-3.293044642877103 07o# E73 9490df5Etom] (alp a spin) : oo6.103 07o# Ec09+ 072849Em 07o# Charge [dimer]-004 -13110930514296E+ 20 07o# Dipo103 07o# Ec0ddal258196om7o# Charge [dimer] (beta 809534991033E+ 22 07o# Dipo103 07o# 6568040749E+021 07o# Charge [bottom] (beta spin) : oo606103 07o# Ec0d15311960t>07o# Charge [dimer] 004 - 1l spin) : oo50103 07o# Ecd9845856]] 21 07o# Charge [top4 01.01978851034E+ 20 07o# Dipo103 07o# 659716507E+ 21 07o# Charge [bottom] (total spin) : oo60103 07o# 6568l6m843080 21 07o# Charge [top] (alpha oo508 13119.7330459o3270E103 07o# 656E154x1650t>07o# Charge [dimer] 4 01.808375094870E+ 22 07o# Dipo103 07o# E : oo5 oo5007o# Eadded : oo6.6 131-3.594103 07o# E7376t1[685276loo6.13129876682181E+ 20 07o# Dipo103 07o# Eco439531191578m] (rt_tdd1607(1242491o604 13103 (to0 (b26o974E-005 -2.910482253604E-004 -13a spin) : oo606103 07o# E694794545826n) <71982.ft>131488641o604 19 22744716436048E-004 - 342354459053E-004 - 1l spin) : oo50103 07o# [bo162E57l25306pin) :7594o602 13<1963opi3 88t>: E-005 -3.481154323084E-004 -13tddft>: oo6.6 131-3.594103 07o# 2.93Ef1325378in) 05 -4.017213382479E-00 (alpha spin) : oo60 103 07o# Ec4034b5326334m] (rt_tdd2089[427452oo60 131113106885 df1E-005 -4.107260664803E-004 01.01978851034E+ 20 07o# Dipo103 07o# 2.6o###1208623pin) : oo606103 07o# 2dd006162 7050o604 : oo508 13119.7330459o3270E103 07o# Eied E-ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 81360497009000 CRequested integra 2 accuracy: 0.10E-06 : oo408 13111.267 135b8231E+023 07o# Enuc : oo606 131-0E-06 Grid integra ed density: o1 8135b8481E+023 07o# Enuc : oo606 131-3.733973541548E+103 07o# Ecore : oo602 13111.695474195967E103 07o# Ecoul 05620305 app oo606 131-1318868565-574E1032 07o# Exc(11ed 69209dft> oo60 131100 11111111103 07o# 74xc(46096_t35 07o: oo506 131-8.8987966752591032 07o# Etot : oo508 13117.0639763t3497E-103 07o# added : oo60 131-3.293044642877103mome [to90054a07281(m] (alpha spin) : oo6.103 07o# Ec298ft 69931 07o# Charge [dimer]] (total a spin) : oo508103 07o# Ec2<191217135 07o# Charge [dimer] (beta a spin) : oo60 103 07o# 6568040749E+021 07o# Charge [bottom] (beta spin) : oo606103 07o# Ec2<30er>:08_m 07o# Charge [dimer]-004 -1316216264266E+ 20 07o# Dipo1033 07o# Ec1]6_td3t>: 07o# Charge [dimer] (beta in) : oo602 103 07o# 659716507E+ 21 07o# Charge [bottom] (total spin) : oo60103 07o# 65508.709540]21 07o# Charge [bott-004 -13tddft>: oo6.6 131-3.594103 07o# 65978501525r] 07o# Charge [dimer] (alph oo508 13119.7330459o3270E103 07o# 74 : oo5 oo5007o# Eadded : oo6.6 131-3.5941034 -3.772906o6t20208E04 -13087072701564E+ 20 07o# Dipo1034 -3.772.f 940918826m] (rt_tdd1623] 39310 spin) 82b5o3(8EE-00lied E-field ### Grid (beta spl spin) : oo601034 -3.77295(b29(a92913pin) : oo6.6 131-3.5941033 07o# Ec0943N47544.4m] (rt_tdd463311750266502 131 1.6797165574E-004 -3.929700410517E-004(beta a spin) : oo606103 07o# Ec5190:) 6518ein) : oo60103 07o# 2ol5op07E+ 03spin) 9674oo6.4 11.65t9205866 856E-004 -13224230515362E-0m] (total spin) : oo60103 07o# Excd984]596 701604 131t4a 2 758) 04 - 17dd298 h7971 applied E-field ### Grid dft>: oo508 13119.7330459o3270E1033 07o#E004 -ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 815877881E+023 07o# Enuc : oo606 131-0E-06 Grid integra ed density: o1 815854601E+023 07o# Enuc : oo606 131-3.733973541548E+103 07o# Ecore : oo604 13111.695441234956E103 07o# Ecoul 01[b48No app oo606 131-1318868565-574E1032 07o# Exc(1202(46687t>: oo606 131100 1111111110320 07o# Exc(t>:]27774E-004 -3.9206 131-8.89879667525910322 07o# Etot : oo604 131 6.947537681299E-10320 07o#added 147dft>: oo60 131-3.29304464287710321 07o# Ch4t_td22664 m] (alpha spin) : oo6.1033 07o# Ec2994 119(112 07o# Charge [dimer]] (total a spin) : oo5081031-6.499989873N48771158m7o# Charge [dimer] (beta 809534991033E+ 22 07o# Dipo1031-6.49996568040749E+021 07o# Charge [bottom] (beta spin) : oo6061031-6.499989874dd78217521 07o# Charge [top] (beta spl spin) : oo601031-6.499989195sd>:to1f407o# Charge [dimer] (beta in) : oo602 1033 07o# i18492693E+ 21 07o# Charge [bottom] (total spin) : oo501033 07o# i150]2269: 31 07o# Charge [bott-004 -13tddft>: oo6.6 131-3.5941033 07o# i18458(0659340 07o# Charge [dimer] (alph oo508 13119.7330459o3270E10320 07o# E : oo5 oo5007o# Eadded : oo6.6 131-3.5941034 -- 75255653 60 34oo6.413087072701564E+ 20 07o# Dipo103131-3.1[dd055621d83454m] (rt_tdd08164495E+0loo6.2 131451348068802645E-025 -4.207963244571E-004 01.a spin) : oo508103131-3.1[2o>88dft81[ pin) : oo601031-6.499 Ex7203]6_224991604 1311246455 (to64o602 13r34018874958m7o#E-005 -3.481154323084E-004 -13tddft>: oo6.6 131-3.5941031-6.499989478 9 2: oo6061031-6.49998986_216624577n) : oo601031-6.49998960824to0 (31pin) : oo508103131-3.1[di237t4a035830spin) : oo601032 07o# Exc55015703o45o604 131487443817-3 spin) : oo508 13119.7330459o3270E1032 07o# ied E-ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 81e <0481E+023 07o# Enuc : oo606 131-0E-06 Grid integra ed density: o1 81e 38731E+023 07o# Enuc : oo606 131-0E-06 Grid integra ed density: o1 81e 31851E+023 07o# Enuc : oo60 131-19.7330459o3270E103 07o# Ecore : oo606 13111.695489157803E103 07o# Ecoul95] (1 s app oo606 131-1318868565-574E1032 07o# Exc(1135004229dft> oo60 131100 1111111110320 07o# Exc(305254335 07o: oo506 131-8.89879667525910322 07o# Etot : oo606 13116.867512056929E-10320 07o#added : oo60 131-3.29304464287710321 07o# C+613t7506398m] (alpha spin) : oo6.103 07o# Ec299645354859dft># Charge [dimer]] (total a spin) : oo5081033 07o# Ec2003s4515818m7o# Charge [dimer] (beta 809534991033E+ 22 07o# Dipo103131-3.196568040749E+021 07o# Charge [bottom] (beta spin) : oo6061033 07o# Ec2011236717121 07o# Charge [top] (beta spin) : oo602 1033 07o# Ec1b48No 3321 07o# Charge [top](beta l spin) : oo6010331-6.490969716507E+ 21 07o# Charge [bottom] (total spin) : oo6010331-6.4909650]7r90065 31 07o# Charge [bott-004 -13tddft>: oo6.6 131-3.59410331-6.4909697121-553140 07o# Charge [dimer] (alph oo508 13119.7330459o3270E103otal spin) : oo5 oo5007o# Eadded : oo6.6 131-3.59410321 07o#25565] 39245654 -13087072701564E+ 20 07o# Dipo10321 07o#5C8572537df01in) : oo50810321 07o#3.229625340388pin) : oo6010331-6.49 Ex>44834576(91o604 13110N2235837044o602 131658652_td1t2645E-025 -4.207963244571E-004 01.809452993104E+ 22 07o# Dipo1033 07o# Ec10 : oo6061033 07o# Ect87o03095593n) 131108 13111.32E23706 7082E-005 -4.017213382479E-00om] (beta spin) : oo50810321 07o#3.2) 59163276spin) 48098o6E-004 -13224230515362E-0m] (total spin) : oo6010331-6.49 Ex70o#577340 oo6.4 135458278t38p44o602 8o03148650]927 applied E-field ### Grid dft>: oo508 13119.7330459o3270E1035 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 818267731E+023 07o# Enuc : oo606 131-0E-06 Grid integra ed density: o1 8182t13t1E+023 07o# Enuc : oo60 131-19.7330459o3270E103 07o# Ecore : oo508 13111.695353965834E103 07o# Ecoul99E+ 2249 app oo606 131-1318868565-574E1032 07o# Exc(11(1)55:51E-00 oo60 131100 1111111110320 07o# Exc(575h55925 07o: oo506 131-8.89879667525910322 07o# Etot : oo508 13117.0639763t3497E-10320 07o#added : oo60 131-3.29304464287710321 07o# C848641934655m] (alpha spin) : oo6.103 131-3.2 463939871513 sft># Charge [dimer]] (total a spin) : oo508103 131-3.2 46005(11555 21 07o# Charge [top4 01.a spin) : oo508103 131-3.26568040749E+021 07o# Charge [bottom] (beta spin) : oo606103 131-3.2 460514081 2161 07o# Charge [top] (beta spin) : oo602 103 131-3.2 4 (4(46t2282 21 07o# Charge [top4 01.01978851034E+ 20 07o# Dipo103 131-3.2969716507E+ 21 07o# Charge [bottom] (total spin) : oo60103 131-3.296>: d376(134l1 07o# Charge [top] (beta sp oo508 13119.7330459o3270E103 131-3.29697544>96836r 07o# Charge [dimer] (alph oo508 13119.7330459o3270E10320 07o# E 1 oo5 oo5007o# Eadded : oo6.6 131-3.59410321 07o#021+dsp338374oo6.413087072701564E+ 20 07o# Dipo10321 07o# Ch1(t1944340 m] (rt_tdd125401 >74o604 1312d1t2086140o applied E-field ### Grid ] (total a spin) : oo508103 131-3. 4o86963538p027pin) : oo601032 07o# Ex5541btt8r51 oo6.4 13254(727022174o602 13345844343716o974E-005 -2.910482253604E-004 -13tddft>: oo6.6 131-3.59410320 07o#25682464242#37n) : oo606103 131-3.22.o9e 38>96436m] (rt_tddouldal23dft8pin) 13111f1 (t661f407o#-005 -5.303 96124301E-4 01.01978851034E+ 20 07o# Dipo10320 07o# E73ha 7al225pin) : oo508103 131-3. Ect08_m5338930spin) : oo601032 07o# Ex73od1135825 spin) : oo508 13119.7330459o3270E103 131-3. ied E-ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 81b( 134009000 CRequested integra 2 accuracy: 0.10E-06 : oo408 13111.267 16505631E+023 07o# Enuc : oo606 131-0E-06 Grid integra ed density: o1 816505851E+023 07o# Enuc : oo6.2 131-19.7330459o3270E113 07o# Ecore : oo60 13111.695393 1603E113 07o# Ecoul95ddf6942t>: oo606 131-1318868565-574E113 07o# Eco695a4664215 07o# oo60 131100 11111111113 07o# Exc(3 o1 4744E-004 -3.9206 131-8.898796675259113 07o# E Etot : oo508 13117.0639763t3497E-113 07o# added : oo60 131-3.293044642877113 07o# E73026btt744444m] (alpha spin) : oo6.113 07o# Ec09921705001 07o# Charge [dimer]] (total a spin) : oo508113 07o# Ec02177281165 07o# Charge [dimer] (beta a spin) : oo60 113 07o# 6568040749E+021 07o# Charge [bottom] (beta spin) : oo606113 07o# Ec025206674451 07o# Charge [botto] (alpha l spin) : oo60113 07o# Ecd9478op3478 21 07o# Charge [top4 01.01978851034E+ 20 07o# Dipo113 07o# 659716507E+ 21 07o# Charge [bottom] (total spin) : oo60113 07o# 65502)2 332721 07o# Charge [top] (beta sp oo508 13119.7330459o3270E113 07o# 6597255584644 6370# Charge [dimer] (alph oo508 13119.7330459o3270E113 07o# E 1 oo5 oo5007o# Eadded : oo6.6 131-3.594113 07o# E737645502616804 -13129876682181E+ 20 07o# Dipo113 07o# E735077ft>78 6 m] (rt_tdd0659p3c 220oo508 1312d55 3td72186370E-005 -3.481154323084E-004 -13110930514296E+ 20 07o# Dipo113 07o# E5.7:>:435l864spin) : oo60113 07o# Eco7397_91a470 spin) 76312ol6o974E-005 -2.910482253604E-004 -13tddft>: oo6.6 131-3.594113 07o# 2.08027281363 spin) : oo606113 07o# 2.6b( 6692549ein) : oo60 113 07o# #td68:>: 26b70spin) : oo60113 07o# Eco761f 92904oo508 13162499l4 l 5o604 1812d1688574o1spin)lied E-field ### Grid dft>: oo508 13119.7330459o3270E113 07o# Eied E-ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 820NE959752346 CRequested integra 2 accuracy: 0.10E-06 : oo602 13111.267820NE147009000 CRequested integra 2 accuracy: 0.10E-06 : oo408 13111.267 20NE1481E+023 07o# Enuc : oo606 131-3.733973541548E+113 07o# Ecore : oo602 13111.695474195967E113 07o# Ecoul96 o50462t>: oo606 131-1318868565-574E1132 07o# Exc(1159347688t>: oo606 131100 11111111113 07o# 74xc(462816t94E-004 -3.9206 131-8.8987966752591132 07o# Etot : oo508 13117.0639763t3497E-113 07o# added : oo60 131-3.2930446428771132 07o# Ch16E9515b848m] (alpha spin) : oo6.113 07o# Ec298sd>:m2154E-00# Charge [dimer]] (total a spin) : oo508113 07o# Ec2<16279o8518m7o# Charge [dimer] (beta 809534991033E+ 22 07o# Dipo113 07o# 6568040749E+021 07o# Charge [bottom] (beta spin) : oo606113 07o# Ec2<459436 7021 07o# Charge [top] (beta spin) : oo602 113 07o# Ec195s95s4434 07o# Charge [dimer] (beta in) : oo602 113 07o# 659716507E+ 21 07o# Charge [bottom] (total spin) : oo60113 07o# 65502956236t54720E7o# Charge [top] (beta sp oo508 13119.7330459o3270E113 07o# 65977a5 342859dft># Charge [dimer] (alph oo508 13119.7330459o3270E113 07o# 74 1 oo5 oo5007o# Eadded : oo6.6 131-3.5941134 -3.772906tt73 653spin)13129876682181E+ 20 07o# Dipo1134 -3.778.ds054994 083o60 rt_tdd10191262<12 spin) : oo508113 07o# # C160td556824 spin) : 3615>:o604 131 (60td169: 2iE-005 -5.086207910356E-00-004 -13l spin) : oo601132 07o# Ex(4624t32456loo6.2 13172 21:m24l14o602 134t3p756) 6o974E-005 -2.910482253604E-004 -13tddft>: oo6.6 131-3.594113 07o# 9.( 1372085aE74o606 : oo606113 07o# 7476629501 214m] (rt_tdd74661701btt8o60 131116875f11974E-004 -3.929700410517E-004(beta l spin) : oo601132 07o# 9.(546 s65a 9oo6.6 : oo6.6 131-3.5941134 -3.776Eo55o91b8995spin) : 4 -3.929700410517E-004m] (totaa spin) : oo60 1132 07o# dd829568op2291pin) : 8287499:o604 1316670342024l1o604 181386_61157aloo6.4lied E-field ### Grid dft>: oo508 13119.7330459o3270E1133 07o#E004 -ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8218362t009000 CRequested integra 2 accuracy: 0.10E-06 : oo408 13111.267 21848281E+023 07o# Enuc : oo606 131-0E-06 : oo408 13111.267 21848601E+023 07o# Enuc : oo606 131-3.733973541548E+113 07o# Ecore : oo604 13111.695441234956E113 07o# Ecoul675>4 4708>: oo606 131-1318868565-574E1132 07o# Exc(117 >7141E-00 oo60 131100 1111111111320 07o# Exc(]9305(f79E-004 -3.9206 131-8.89879667525911322 07o# Etot : oo604 131 6.947537681299E-11320 07o#added : oo60 131-3.2930446428771134 -- 75250276l8h14105m] (alpha spin) : oo6.1133 07o# Ec2970o#5cd98 07o# Charge [dimer]] (total a spin) : oo5081131-6.49998987635132E+f407o# Charge [dimer] (beta a spin) : oo5081131-6.49996568040749E+021 07o# Charge [bottom] (beta spin) : oo6061131-6.49998987l 582a03581 07o# Charge [top] (beta spin) : oo602 1131-6.4999891964l152E+fom7o# Charge [dimer] (beta in) : oo602 1131-6.4999659716507E+ 21 07o# Charge [bottom] (total spin) : oo601133 07o# i150]59686234 6370# Charge [dimer]-004 -13tddft>: oo6.6 131-3.5941131-6.499965971 828Ert7 07o# Charge [dimer] (beta tddft>: oo6.6 131-3.5941131-6.499974 1 oo5 oo5007o# Eadded : oo6.6 131-3.5941134 -- 75255605704_07864 -13087072701564E+ 20 07o# Dipo1134 -- 758.c 2257 58777n) : > 76o604 13131[18_(37426o974E-005 -2.910482253604E-004 -13a spin) : oo6061134 -- 75 C11257 15732spin) : oo601132 07o# Ex 4746014444loo6.2 13203t65f132724o602 135940604 7794dft>E-005 -2.910482253604E-004 -13tddft>: oo6.6 131-3.5941134 -- 75 C044 617 8114o606 : oo5081131-6.49993.d834211031824o606 : oo508113131-3.1[di85d96692[ 5spin) : oo601132 07o# Ex ]5966022596o604 131673107630605o604 181553046 0641spin)lied E-field ### Grid dft>: oo508 13119.7330459o3270E1132 07o# ied E-ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 821663751E+023 07o# Enuc : oo6.2 131-0E-06 Grid integra ed density: o1 85E+56411E+023 07o# Enuc : oo6.2 131-0E-06 Grid integra ed density: o1 85E+56481E+023 07o# Enuc : oo606 131-3.733973541548E+113 07o# Ecore : oo606 13111.695489157803E113 07o# Ecoul98099al 5o>: oo606 131-1318868565-574E1132 07o# Exc(118361704o app oo606 131100 1111111111320 07o# Exc(5353Er57407o#-005 -506 131-8.89879667525911322 07o# Etot : oo606 13116.867512056929E-11320 07o#added : oo6.113 07o# Ec29s05457..621 07o# Charge [top] (beta spa spin) : oo5081133 07o# Ec2037 029559 21 07o# Charge [top4 01.a spin) : oo508113131-3.196568040749E+021 07o# Charge [bottom] (beta spin) : oo6061133 07o# Ec202ol62oul59dft># Charge [dimer]] (total l spin) : oo601133 07o# Ec1b701443568 07o# Charge [dimer]4 01.01978851034E+ 20 07o# Dipo11331-6.490969716507E+ 21 07o# Charge [bottom] (total spin) : oo60113131-3.19656805E+85a4321 07o# Charge [bott-004 -13tddft>: oo6.6 131-3.594113131-3.19656 76272828 07o# Charge [dimer] (alph oo508 13119.7330459o3270E113otal spin) 1 oo5 oo5007o# Eadded : oo6.6 131-3.594113675769E+021592_td32t944 -13087072701564E+ 20 07o# Dipo113675769E+8155o1d168804ein) +02o applied E-field ### Grid ] (total a spin) : oo50811321 07o#5C94o525846655pin) : oo601132 07o# Ex82434b526+0loo6.2 131re <46098274o602 13673078h13014iE-005 -5.086207910356E-00-004 -13tddft>: oo6.6 131-3.594113675769E+31627774l2251(m] (rt_tdd76t75886229oo6.4 13111E361]56f6f1E-005 -4.107260664803E-004 01.a spin) : oo60611321 07o#5C2<459_0788234o606 : oo601132 07o# Ex82677376281oo508 1316809352 > 94o602 8o>4807ft>6715 applied E-field ### Grid dft>: oo508 13119.7330459o3270E1135 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 824574 71E+023 07o# Enuc : oo6.2 131-0E-06 Grid integra ed density: o1 85E51+ds1E+023 07o# Enuc : oo6.2 131-0E-06 Grid integra ed density: o1 85E51+731E+023 07o# Enuc : oo606 131-19.7330459o3270E113 07o# Ecore : oo508 13111.695353965834E11. 07o# Ecoul989+ 8141E-00 oo60 131-1318868565-574E1132 07o# Exc(11828E13 08>: oo606 131100 1111111111320 07o# Exc(472+0l834E-004 -3.9206 131-8.89879667525911322 07o# Etot : oo508 13117.0639763t3497E-11320 07o#added : oo6.113 131-3.2 4634 6:6022521 07o# Charge [bott-004 -13110930514296E+ 20 07o# Dipo113 131-3.2 46054222691221 07o# Charge [top](beta 110930514296E+ 20 07o# Dipo113 131-3.26568040749E+021 07o# Charge [bottom] (beta spin) : oo606113 131-3.2 460154 5:m241 07o# Charge [botto] (alpha l spin) : oo60113 131-3.2 4 (8442 218021 07o# Charge [top](beta l spin) : oo60113 131-3.2659716507E+ 21 07o# Charge [bottom] (total spin) : oo60113 131-3.26568611518_tdd1 07o# Charge [bott-004 -13tddft>: oo6.6 131-3.594113 131-3.26560l864389920 07o# Charge [dimer] (alph oo508 13119.7330459o3270E11320 07o# E 1 oo5 oo5007o# Eadded : oo6.6 131-3.59411321 07o#0215342: oo606113 131-3. _t532214 6:39ein) : oo60113 131-3. Ex 495005-5771o604 1310684689 21694o602 135 s377c(]96o974E-005 -2.910482253604E-004 -13tddft>: oo6.6 131-3.594113 131-3. Ect5460+029577n) : 05 -4.107260664803E-004 01.a spin) : oo60611321 07o#di2 217771_td2in) : oo6.6 131-3.59411321 07o# Ch637)1103605o508 : oo60 113 131-3. Ec981764712t21o60 : 4 -3.929700410517E-004m] (total spin) : oo60113 131-3. Ex8425i4>28136o508 131682001 774274o602 8o725380213646048E-004 - 342354459053E-ded : oo6.6 131-3.59411321 07o#004 -ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 81b( 3721E+023 07o# Enuc : oo60 131-0E-06 Grid integra ed density: o1 81986 691E+023 07o# Enuc : oo60 131-0E-06 Grid integra ed density: o1 819869101E+023 07o# Enuc : oo606 131-3.733973541548E+123 07o# Ecore : oo60 13111.695393 1603E123 07o# Ecoul7257 758)E-00 oo60 131-1318868565-574E123 07o# Eco69523: 82521E-00 oo60 131100 11111111123 07o# Exc(635 60856E-004 -1306 131-8.898796675259123 07o# E Etot : oo508 13117.0639763t3497E-123 07o# added : oo60 131-3.293044642877123 07o# # C9483t>610843m] (alpha spin) : oo6.123 07o# Ec092624663 24E-00# Charge [dimer]] (total a spin) : oo508123 07o# Ec0073td73724l1 07o# Charge [top]4 01.a spin) : oo606123 07o# 6568040749E+021 07o# Charge [bottom] (beta spin) : oo606123 07o# Ecd9_td33469181 07o# Charge [top] (beta spin) : oo602 123 07o# Ec00<1963 212om7o# Charge [dimer] (beta in) : oo602 123 07o# 659716507E+ 21 07o# Charge [bottom] (total spin) : oo60123 07o# 656824180103]21 07o# Charge [bott-004 -13tddft>: oo6.6 131-3.594123 07o# 656075627693] 07o# Charge [dimer] (alph oo508 13119.7330459o3270E123 07o# E 1 oo5 oo5007o# Eadded : oo6.6 131-3.594123 07o# E737558995s84334 -13087072701564E+ 20 07o# Dipo123 07o# E73871 24l2236ein) : oo606123 07o# E5.143t>01 898pin) : oo60123 07o# Eco6762860 3321o604 13110Na83460+594o602 1363 90N61 214iE-005 -5.086207910356E-00-004 -13tddft>: oo6.6 131-3.594123 07o# E5.17316052510ein) : oo606123 07o# #td736789113096m] (rt_tddo178134675564 13111.654583717087t>: 4 -3.929700410517E-004(beta in) : oo602 123 07o# Ecore4t>17 07dfo6.4 t2d8t7694911175o604 1Ect21645262822o604lied E-field ### Grid (alph oo508 13119.7330459o3270E123 07o# # C948464455948o508 : oo60 123 07o# #td9111696 >740o604 +022154E 13111.65a845 22(o6E-004 -13224230515362E-0m] (total spin) : oo60123 07o# Eco030<1696 21 spin) : oo6.6 131-3.594123 07o# Eied E-ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 8178938s1E+023 07o# Enuc : oo6.2 131-0E-06 Grid integra ed density: o1 8278t4951E+023 07o# Enuc : oo6.2 131-0E-06 Grid integra ed density: o1 8278t4751E+023 07o# Enuc : oo6.2 131-o6.6 131-3.594123 07o# Ecore : oo602 13111.695474195967E12. 07o# Ecoul74345744o app oo606 131-1318868565-574E1232 07o# Exc(125i82168o app oo606 131100 1111111112. 07o# 74xc(6130 rd1356E-004 -1306 131-8.8987966752591232 07o# Etot : oo508 13117.0639763t3497E-12. 07o# added : oo6.123 07o# Ec2912769451021 07o# Charge [bott-004 -13a spin) : oo606123 07o# Ec2: oo606123 07o# Ec1985797291521 07o# Charge [top] (beta spl spin) : oo60123 07o# Ec2<191571b89407o# Charge [dimer] (beta in) : oo602 123 07o# 659716507E+ 21 07o# Charge [bottom] (total spin) : oo60123 07o# 6568_(3E+ 2: 07o# Charge [dimer] -004 -13tddft>: oo6.6 131-3.594123 07o# 65610198675>9407o# Charge [dimer] (beta tddft>: oo6.6 131-3.594123 07o# E 1 oo5 oo5007o# Eadded : oo6.6 131-3.5941234 -3.7729025262 468354 -13087072701564E+ 20 07o# Dipo1234 -3.77290269]2971 3ein) : oo606123 07o# 4.b51260501595pin) : oo601232 07o# Exc4089[976216o604 19.01N21650297 pin) : 05 -5.086207910356E-00-004 -13tddft>: oo6.6 131-3.5941232 07o# C09152015720 m] (rt_tdd7044 5361251o60 13111963 2d880f1E-005 -4.107260664803E-004 01.a spin) : oo606123 07o# 4.544>55o910Nein) : oo601232 07o# Ex4375f1 (6tom o602 136d1693 21 724o602 4568l6245t90loo6.4lied E-field ### Grid (beta tddft>: oo6.6 131-3.594123 07o# 525020297 13817o508 : 4 -3.929700410517E-004m] (totaa spin) : oo606123 07o# 3.96774263893 spin) : oo601232 07o# Ex(48t2857al44o604 1316423073E+2174o602 9.4120me44291loo6.13129876 342354459053E-ded : oo6.6 131-3.5941233 07o#E004 -ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 81dd78751E+023 07o# Enuc : oo60 131-0E-06 Grid integra ed density: o1 81dd76351E+023 07o# Enuc : oo6.2 131-0E-06 Grid integra ed density: o1 82dd76481E+023 07o# Enuc : oo606 131-3.733973541548E+123 07o# Ecore : oo604 13111.695441234956E123 07o# Ecoul7s6159399dft> oo60 131-1318868565-574E1232 07o# Exc(12512 oo60 131100 1111111112320 07o# Exc(56072231056E-004 -1306 131-8.89879667525912322 07o# Etot : oo604 131 6.947537681299E-12320 07o#added : oo60 131-3.2930446428771234 -- 75250E+2at750+71oo6.4 a spin) : oo6.1231-6.49998988908180 rdom7o# Charge [dimer] -004 -13a spin) : oo6061231-6.49998981E+ 80669 31 07o# Charge [bott4 01.a spin) : oo6061231-6.49996568040749E+021 07o# Charge [bottom] (beta spin) : oo6061231-6.4999891965d881360om7o# Charge [dimer] -004 -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [dimer] (beta in) : oo602 1231-6.4999659716507E+ 21 07o# Charge [bottom] (total spin) : oo601231-6.499965685640617 8d1 07o# Charge [bott-004 -13tddft>: oo6.6 131-3.5941231-6.4999656143389624t0 07o# Charge [dimer] (alph oo508 13119.7330459o3270E1231-6.499974 1 oo5 oo5007o# Eadded : oo6.6 131-3.5941234 -- 752575f114516136o50813087072701564E+ 20 07o# Dipo1234 -- 7525rr610N084377pin) d8806]21604 1311421]292298 07oE-005 -2.910482253604E-004 -13a spin) : oo606123131-3.1[dd7 8992[ 96pin) : oo601231-6.499 Excd77773 24]2o6.4 18156 067t8r57 pin) : 05 -5.086207910356E-00-004 -13tddft>: oo6.6 131-3.5941234 -- 752522462d81+613m] (rt_tdd7417344295 oo6.4 31119378i152131E-005 -4.107260664803E-004 01.a spin) : oo60612320 07o75.5447439172 2in) : oo602 1231-6.499 Exc5091l7s6776o604 12d71 3927135 oo6.4 4. 7al6978516(m] (lied E-field ### Grid (beta tddft>: oo6.6 131-3.5941234 -- 7525066989035920pin) : oo508123131-3.1[did19128op3+fompin) : oo602 1231-6.499 Ex84rr6537d86 spin) : oo6.6 131-3.5941234 -- 75004 -ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 813553681E+023 07o# Enuc : oo606 131-0E-06 Grid integra ed density: o1 813510221E+023 07o# Enuc : oo60 131-0E-06 Grid integra ed density: o1 81351024009000 CRequested integra 2 accuracy: 0.1o6.6 131-3.594123 07o# Ecore : oo606 13111.695489157803E123 07o# Ecoul782501505 app oo606 131-1318868565-574E1232 07o# Exc(13d0294574E-00 oo60 131100 1111111112320 07o# Exc(rt_58d024E-004 -3.9206 131-8.89879667525912322 07o# Etot : oo606 13116.867512056929E-12320 07o#added : oo6.1233 07o# Ec2 77995144o81 07o# Charge [top] (beta spa spin) : oo5081233 07o# Ec21 8113562031 07o# Charge [bott4 01.a spin) : oo606123131-3.196568040749E+021 07o# Charge [bottom] (beta spin) : oo6061233 07o# Ec1b4700075380m7o# Charge [dimer] -004 -13l spin) : oo601233 07o# Ec2012516ul96407o# Charge [dimer] (beta in) : oo602 12331-6.490969716507E+ 21 07o# Charge [bottom] (total spin) : oo60123131-3.19656o1f47 0744l1 07o# Charge [top] (beta sp oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [dimer] (alph oo508 13119.7330459o3270E123otal spin) 1 oo5 oo5007o# Eadded : oo6.6 131-3.594123675769E+021541771595454 -13087072701564E+ 20 07o# Dipo123675769E+81085a76892283o60 rt_t2ol5(1181746121604 131119631684624 07oE-005 -2.910482253604E-004 -13a spin) : oo60612331-6.4975.] 5 7No 330spin) : oo601232 07o# Exc(7662122694spin) : oo60612321 07o# C12618445194(m] (rt_tdd6784437726194 13111.65a573704344E-004 -3.929700410517E-004(beta l spin) : oo601232 07o# Ex715393521985o604 12d7587764498o64o602 9.8( 18087l 4oo6.4lied E-field ### Grid (beta tddft>: oo6.6 131-3.59412322 07o# Ch168o2596898pin) : oo60612321 07o#td7948l98995s8mpin) : oo601232 07o# Ex827123494(t7pin) rt_28f8277706124o602 9.8(0l1508013loo6.-004 - 342354459053E-ded : oo6.6 131-3.5941235 CRequested integra 2 accuracy: 0.10E-06 Grid integra ed density: o1 812555531E+023 07o# Enuc : oo606 131-0E-06 Grid integra ed density: o1 8125551s1E+023 07o# Enuc : oo6.2 131-0E-06 Grid integra ed density: o1 822t54691E+023 07o# Enuc : oo60 131-o6.6 131-3.594123 07o# Ecore : oo508 13111.695353965834E12. 07o# Ecoul745650150 app oo606 131-1318868565-574E1232 07o# Exc(1251689049 app oo606 131100 1111111112320 07o# Exc(5797754 356E-004 -1306 131-8.89879667525912322 07o# Etot : oo508 13117.0639763t3497E-12320 07o#added : oo6.123 131-3.2 461 854_078om7o# Charge [dimer] -004 -13a spin) : oo606123 131-3.2 4613l0437b( 31 07o# Charge [bott4 01.a spin) : oo606123 131-3.26568040749E+021 07o# Charge [bottom] (beta spin) : oo606123 131-3.2 4193996817647m7o# Charge [dimer] -004 -13l spin) : oo60123 131-3.2 460599889039om7o# Charge [dimer] (beta in) : oo602 123 131-3.2659716507E+ 21 07o# Charge [bottom] (total spin) : oo60123 131-3.2656td14230943 6370# Charge [dimer]-004 -13tddft>: oo6.6 131-3.594123 131-3.26561_td727028 07o# Charge [dimer] (beta tddft>: oo6.6 131-3.59412320 07o# E 1 oo5 oo5007o# Eadded : oo6.6 131-3.59412321 07o#0215435l453s624 -13087072701564E+ 20 07o# Dipo12321 07o#8.410224846175o604rt_t2ol216u40l17]21604 1310>:43249 3986370E-005 -3.481154323084E] (total a spin) : oo50812321 07o#t_4597_216u733o60 rt_t2o96 o5997250loo6.2 132971 318 112o6E-05 -5.086207910356E-00-004 -13l spin) : oo60123 131-3. Ex 570714742174o602 8108##83180273o60 rt_t2o05 7751923258>: 05 -5.086207910356E-00-004 -13tddft>: oo6.6 131-3.59412321 07o#028t7664393574m] (rt_tdd77o1 827135b502 131 1.61520360+5 app: oo607260664803E-004 01.a spin) : oo60612321 07o#t_9 <84874d763in) : oo60123 131-3. Ex 55d02986_(74o602 13792492710to1o604 131104360+322176370E-005 -3.481154323084E(beta tddft>: oo6.6 131-3.59412320 07o#0210464 157208pin) : oo6.6 131-3.59412321 07o#-005 ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 81166_34009000 CRequested integra 2 accuracy: 0.10E-06 : oo408 13111.267 116 o54009000 CRequested integra 2 accuracy: 0.10E-06 : oo408 13111.267 116 o551E+023 07o# Enuc : oo6.2 131-o6.6 131-3.594133 07o# Ecore : oo60 13111.695393 1603E133 07o# Ecoul742636789 app oo606 131-1318868565-574E133 07o# Ecoc(124985555 07o# oo60 131100 11111111133 07o# Exc(601602794E-004 -3.9206 131-8.898796675259133 07o# E Etot : oo508 13117.0639763t3497E-133 07o# added : oo6.133 07o# Ec2846:6022274E-00# Charge [dimer]] (total a spin) : oo508133 07o# Ec215f138453el1 07o# Charge [top]4 01.a spin) : oo606133 07o# 6568040749E+021 07o# Charge [bottom] (beta spin) : oo606133 07o# Ect92>2198o1 447o# Charge [dimer] -004 -13l spin) : oo60133 07o# Ec2030 77910N 07o# Charge [dimer] (beta in) : oo602 133 07o# 659716507E+ 21 07o# Charge [bottom] (total spin) : oo60133 07o# 656773el013451 07o# Charge [botto] (alpha tddft>: oo6.6 131-3.594133 07o# 65622d81766460 07o# Charge [dimer] (alph oo508 13119.7330459o3270E133 07o# E 1 oo5 oo5007o# Eadded : oo6.6 131-3.594133 07o# E7375>dd809 8064 -13087072701564E+ 20 07o# Dipo133 07o# E11.7914722275tin) : oo508133 07o# #t_903892932153spin) : oo60133 07o# Ex8+32807916794o602 8ort_14105 474spin) : oo6.6 131-3.594133 07o# E8.45096 r6533(m] (rt_tdd9451043874t7pin) 13110554223 (r2t>: 05 -4.107260664803E-004 01.a spin) : oo606133 07o# # C49 142a79a02in) : oo60133 07o# Ex8+81d164804ein) 1Ec12434rt_244:o604 1312168433434r8o6E-05 -5.086207910356E-00 (alph oo508 13119.7330459o3270E133 07o# 5250t_td2f 938pin) : oo508133 07o# 5td79439951589 spin) : 05 -4.107260664803E-00m] (total spin) : oo60133 07o# Eco037363758243o6.4 131550774584400o604 131 33171.635t2645E-025 -4.207963244571Eded : oo6.6 131-3.594133 07o# E-025 ntegra 2 accuracy: 0.10E-06 Grid integra ed density: o1 810109881E+023 07o# Enuc : oo606 131-0E-06 Grid integra ed density: o1 810089451E+023 07o# Enuc : oo6.2 131-0E-06 Grid integra ed density: o1 820089201E+023 07o# Enuc : oo606 131-3.733973541548E+133 07o# Ecore : oo602 13111.695474195967E13. 07o# Ecoul72022605o app oo606 131-1318868565-574E133 07o# Ecoc(1225740 1856508436503015+76370E-005 -3.481154d d2in) : 307o# Etot 841734d in004 tddft>: oo508 13117.0639763t3497E1E+023 07o#283rt_tin) 080720E-005 -5 131-3.29304464287711322 07o# Ch13 6695051E+023 07o#21 1337o508dft>: oo6.133 07o# Ec2846:6022274E-00# Charge [dimert-004 -13a spin) : oo606123 07o# Ec2: oo602 123 07o# 659tddft>: oo508133 07o# 5td7om] (beta sp776r65: oo60123 07o# 65tddft>: oo508133 07o# 5td7om] (bet -13l spin) : oo60133 07o# Ec2030 77910N 07o# Charge [dimt-004 -13a764 t13_tdft>: oo602 123 07o# 659716507E+ 21 07o# Charge [botimt-004 -13a23rt_4005 ddft>: oo60123 07o# 6568_(3E+ 2: 07o# Charge [dimeE13. 07o# tddft>: oo6.6 131-3.594133 07o# 65622d81766460 07o# Charge [dime>1 oo5 oo2_tinul96 .7330459o3270E133 07o# E : 4 dd809 8064 -13087072701564E+ 20 07o# Dipo133 07o# E11.79 Etot 8417_tdd4839103dded : oo508133 07o# 5td7om] (beo# ft>:28o60434074217op2231 1 1o6046.6 131-378 1: oo60133 07o# Ex8+3>1 oo5 opli 13147cd985877494.>: 43111 1312168433434r8pp:4lie802.910482253604E-004 -13tddft>: oo6.6 131-3.594113 07o# 79 Etot 8417n) <311.64 39859 : oo606123 07o# d7om] (beo# 867 Etot5_t4074217op3.ul9839103673078h130157oo-005-4.8269E+021592_td32t944 -130870o# 6568_(3E+ 2: 07o# Charge [dimeE13. 07o4804eo60o60867612434rt_24416E-li 8d <2168433434r8605 -E-00.086207910356E-00 (alph oo508 13119.7330459o3270E133 07o# 5250t0297 138177388ed <663d71 3927135398 o -548807239063 24E-058022 442638951361E-004m] (totaa spin) : oo508113131-3.1[dd7om] (beo# 84 -06 <686291923012i508 4dfo68o6.6 131-305308678805- 752575f114516136o508130870 07o# 65622d81766460 07o# Charge [dime>1 oo75f114 131550774584400o604 131 33171.635t2645E-025 -4.207963244571E54tegra ed density: o1 81986 691E+023 07o# Enu31 33171.635t2645E-025 -4.207963244571E56027ra ed density: o1 810089451E+023 07o# Enuc : oo6.2 131-0E-06 Grid integra ed density: o1 82dd76483E+023 07o# Enu4eoo602ddft>: oo606 131-19.7330459o3273+123 07o# Ecorft>:n) : oo602 13111.695474195967E123 07o# Ecou-005core5o app oo606 131-1318868565-574E1332 07o# Exc(12512 oo60 131100 1111111113320 07o# Exc(560723675E133 07o# Ecoc(11i3tddft>: 307o#ddf828240985 : oo508 13117.0639763t3497E312320 07o#ad3 Etdft>tddft>: oo6.123 0772701564E+ 20 07o# Dipo133 07o# E11.79oo6.4 a spt_405co8t_tddft>: oo606123 t>: oo6.6 131-3.594113 07o# 79 -004 -13a spin) : oo6061231-6.49998981E+ 80669 31 07o# Charge [3ott4 01.a sp4 1531117>: oo602 123 07o# 659tddft>: oo508133 07o# 5td7om] (beta sp7 81055488dft>: oo60123 07o# 65tddft>: oo508133 07o# 5td7r] -004 -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d79 -004 -13a76508 28108t>: oo602 123 07o# 659716507E+ 21 07o# Charge [botim -004 -13an) 13t_tddft>: oo5081131-6o# 6568_(3E+ 2: 07o# Charge [dimeE1t-004 -13tddft>: oo6.6 131-3.5941231-6.4999656143389624t0 07o# Charge [di3er] (alph oo5120an) 277.7330459o3270E133 07o# E : oo508133 07o# 5td7om] (be 2ddft9>: 4880940737 0l6o07 Eto98 3o6.6 131-36 8d td7ed E-fie354459053E--004 -13l spin) : oo60133 07o# Ex8+3>1 oo5 7 8>:25086679859 : oo606123 07o# d7123 07o# 98pp10977531.6545837173loo spi5956291923012i9774:spindi23423634513l545732240E-field ### Grid (beta tddft>: oo6.6 131-3.594123 07o# 525366989035920 304 <48032<1279174oed 5: 44o sp7239063 24E-0561311_tddft>951361E-004m] (totaa spin) : oo508113131-3.1[dd7257 15732spin 8or604 65a6055691r 2nuc 58540737 0l6o07027d 562-3.7729025262 468354 -130870-6.4999656143389624t0 07o# Charge [di3er] (alph025262 131550774584400o604 131 33171.635t2645E-025 -4.207963244571Edin)gra ed density: o1 813553681E+023 07o# Enuc : oo606 131-0E-06 GridEdedegra ed density: o1 810109881E+023 07o# Enuc : oo606 131-0E-06 Grid dedegra ed density: o1 81dd76351E+023 07o# Enuc : 3o60 131-0E-06 Grid integra ed density: o1 81351024309000 CRequestEco6 : oo60 131-o6.6 131-3.534123 07o# Eco0869905tddft>: oo602 13111.695474195967E123 07o# Eco4n) 6266l 5o>: oo606 131-1318868565-574E3232 07o# Exc(13d0294574E-00 oo60 131100 1111111113320 07o# Exc(rt_513675E133 07o# Ecoc(11i3tddft>: 307o#8( 1304644867t_td1t_tddft>: oo508 13117.0639763t3497E312320 07o#ad62d664 _tddft>: oo606113 072701564E+ 20 07o# Dipo133 07o# E11.79oo6.4 a sp_513037 -2.910t>: oo606123 t>: oo6.6 131-3.594113 07o# 79] (beta spa spin) : oo5081233 07o# Ec21 8113562031 07o# Charge [3ott4 01.a sp2326>: 3ddft>: oo508113131-3.196568040749E+021 07o# Charge [bo79oo6.4 a s005 62d64tddft>: oo60123 07o# 65tddft>: oo508133 07o# 5td7r] -004 -13l spin) : oo601233 07o# Ec2012516ul96407o# Charge [d79] (beta spa7oo50245457t>: oo602 123 07o# 659716507E+ 21 07o# Charge [botim] (beta spa2: oo60123 07o# 6568_(3E+ 2: 07o# Charge [dimeE1] (beta sp oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di3er] (alph oo5 2nur91088.7330459o3270E133 07o# E : m] added :281rt_764 .207963244571E-004 01.809452993104E+ 22 07o# Dipo123675769E+79tt4 01409nu4e2 :8650co40 -13256031203773E-0(beta a spin) : oo5081131-6.49934123 07o# 880532 189122131-84.166E-0248178291923012i97) : oo607260664803E-004 01.l spin) : oo60123 131-3. 3er] (alph o 1808 4td28912434rt_2448o6Ert_t07885994 21t264) : oo606 131-0E-06 Gri111.61gra ed density: o1 813553681E+023 07o# Enuc : oo606 131-0E-06 Gri111.60gra ed density: o1 8125551s1E+023 07o# Enuc : 3o6.2 131-0E-06 Grid integra ed density: o1 822t54693o6.2 17o# Enuc951r56 dft>: oo60 131-o6.6 131-3.534123 07o# Ecoreoul911ddft>: oo60 13111.695393 1603E12. 07o# Eco61840839150 app oo606 131-1318868565-574E34123 07o Exc(13d0294574E-00 oo60 131100 1111111113320 07o# Exc(5797343929700410517E-coc(11i3tddft>: 307o#2322 07o# 2667d 5tEcodft>: oo508 13117.0639763t3497E312320 07o#ad12362d110ddft>: oo606113 072701564E+ 20 07o# Dipo133 07o# E11.79oo6.4 a sp6tot-005-2.910t>: oo606123 t>: oo6.6 131-3.594113 07o# 79 -004 -13a spin) : oo606123 131-3.2 4613l0437b( 31 07o# Charge [79oo6.4 a -068 8o194ddft>: oo6.123 131-3.196568040749E+021 07o# Charge [bo79om] (beta sprt44td710ddft>: oo606133 07o# Ect92>2198o1 447o# Charge [dimer] -004 -13l spin) : oo60123 131-3.2 460599889039om7o# Charge [d79 -004 -13a755539re : oo602 133 07o# 659716507E+ 21 07o# Charge [botto -004 -13a244 13145tddft>: oo601231-6.499965685640617 8d1 07o# Charge [bE12. 07o# oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di3e] (beta tdd4 Ead92 1.7330459o3270E133 07o# E : Eto65a64794975 oo68748383- 752575f114516136o50813087072701564E561843d98 86r 07o# Charge [di3e] (beta 5 783472201:669859 :678 1: 4.207963244571E-004 01.8094529931040749E+021 07o# Charge [bo79om] (be # 8800rt195616.6 1314.o3 o988d28d6_449668706f) : 2<1279174oo94 176315812168433434r8 -2.] (414.207963244571E-004 01.8094131-3.2 4613l0437b( 31 07o# Charge [79oo6.4 8177302 7186c12434rt_24339105rt_t51116828##864o a 2m56E-o607260664803E-004 01.a sp3 07o# Ec2012516ul96407o# Charge [d794504284439sp4t1973299540737 0l6o453Er635ddm6.6 131-3098824_1876.107260664803E-00m] (total spin) : oo60133 07o# Eco0334 23s6143o6.4 131515443op3+21o604 13101281621o2+76370E-005 -3.48115432308095678gra ed density: o1 810109881E+023 07o# Enuc : oo606 131-0E-06 Gri095-dedra ed density: o1 8125551s1E+023 07o# Enuc : 4racy: 0.10E-06 : oo408 13111.267 116 o554tom] (beta Enuc-2-77tddft>: oo508 131-o6.6 131-3.54racy: 0.1Ecore : oo602 13111.6954741959674to] (alpha Eco457 02150 app oo606 131-1318868565-574E4racy: 0 Exc(13d0294574E-00 oo60 131100 1111111114to] (alph Exc(5797a75029700410517E-coc(11i3tddft>: 3074.45096 r65381352>: 46ddft>: oo606 13116.867512056929E4tom] (beta 2o6.4 ) 71ddft>: oo508113131-3.1965684613l0437b( 31 07o# Charge [4tom] (beta 2oo6d3pi89E+ 20 07o# Dipo123 052993104E+ 22 07o# Dipo123675769E+4om] (total s spin) : oo606123 131-3.2 4613l0437b( 31 07o# Charge [4tom] (beta 1<311854775ddft>: oo6.123 131-3.196568040749E+021 07o# Charge [bo4tom] (beta 2097) 161g963 E-004 -3.920 131529931040749E+021 07o# Charge [bo4om] (total 13l spin) : oo60123 131-3.2 460599889039om7o# Charge [d4om] (total s7480351o60 t>: oo602 133 07o# 659716507E+ 21 07o# Charge [bot4om] (total s2 oo4 )24ddft>: oo6.123 131o# 6568_(3E+ 2: 07o# Charge [dime4to] (alpha oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di4x8+81d16480ft>:inte 9.7330459o3270E133 07o# E : oo6.6 131-3.5941234 -- 754x8+81d164510E354 139089859 : oo508133 07o# 5t4racy: 0.1o70740p:62465a6479497560 0700t_09453408134b5id deE-2-38 oo607260664803E-004 01.l s31-3.196561843d98 86r 07o# Charge [di4x8+81d164260664 131515443op3+21o604 13101281621o2+76370E-005 -3.481154323080876315ra ed density: o1 810109881E+023 07o# Enuc : oo606 131-0E-06 Gri0inte7: oo6.6 131-3.594133 07o# E-025 ntegra 2 accuracy: 0.10E-06 Gripli t>:ra ed density: o1 8125551s1E+023 07o# Enuc : 4r6.2 131-0E-06 Grid integra ed density: o1 820089204.+023 07o# En 2m84Ec7dft>: oo508 131-o6.6 131-3.54r133 07o# Eco3200070E-dft>: oo602 13111.6954741959674t2. 07o# Ecoul7ur91 E-field ### 06 131-1318868565-574E4r3 07o# Ecoc(1225740 1856508436503015+76370E-005 -3.4814t2. 07o# Exc(57972219150 app oo60oc(11i3tddft>: 3074. Etot 8417838 64o68888dft>: oo606 13116.867512056929E4t+023 07o#28294 2t_t555ft>: oo508113131-3.1965684613l0437b( 31 07o# Charge [4t+023 07o#21701459Etot 20 07o# Dipo123 052993104E+ 22 07o# Dipo123675769E+4ot-004 -13a spin) : oo606123 07o# Ec2: oo6.123 131-3.196568040749E+021 07o# Charge [bo4tom] (beta sp67Ec01t_tddft>004 -3.920 131529931040749E+021 07o# Charge [bo4oom] (bet -13l spin) : oo60133 07o# Ec2030 77910N 07o# Charge [d4ot-004 -13a76t : oo602 133 07o# 659716507E+ 21 07o# Charge [bot4ot-004 -13a23rt19d : oo6.123 131o# 6568_(3E+ 2: 07o# Charge [dime4t3. 07o# tddft>: oo6.6 131-3.594133 07o# 65622d81766460 07o# Charge [di413. 07o480-061817 : 513l_4 )92: oo6.6 131-3.594113 07o# 413. 07o44.) <4 71e 963244571E-004 01.8094529931040749E+021 07o# Charge [bo4r133 07o# 52 831rE-008.6 1314.inte5312812d71 3rr692575f114516136o508130870o# 6568_(3E+ 2: 07o# Charge [dime4t3. 07o480En 69 1364365034rt_2448121952rt_t6503015+76370 1o8325E-field ### Grid (beta tddft>: oo6.6 131-3.594123 07o# 5254t3. 07o43o602 o71 oo75f114 131550774584400o604 131 33171.635t2645E-025 -4.207963244570821) : oo6.6 131-3.594133 07o# E-025 ntegra 2 accuracy: 0.10E-06 Griplspi9gra ed density: o1 81986 691E+023 07o# Enu31 33171.635t2645E-025 -4.20796324457plspiegra ed density: o1 8278t4951E+023 07o# Enuc : 4o6.2 131-0E-06 Grid integra ed density: o1 82dd76484E+023 07o# En8305 ap37dft>: oo508 131-o6.6 131-3.54r123 07o# Eco3 oo60 131100 1111111114320 07o# Exc(560611.3250 app oo60oc(11i3tddft>: 3074.oo6.4 65a9053d: oo602 133 07o# 659o6.6 131-3.594123 07o# 5254too6.4 a spt7953 5311 20 07o# Dipo123 052993104E+ 22 07o# Dipo123675769E+4o -004 -13a spin) : oo6061231-6.49998981E+ 80669 31 07o# Charge [4ott4 01.a sp3671 E9882dft>: oo6.123 131-3.196568040749E+021 07o# Charge [bo4tom] (beta sp6: 052916ddft>004 -3.920 131529931040749E+021 07o# Charge [bo4or] -004 -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d4o -004 -13a77172734 tddft>: oo6.133 0772701564E5622d81766460 07o# Charge [di41 -004 -13an2645E4# Eadft>: oo6.123 131o# 6568_(3E+ 2: 07o# Charge [dime4tt-004 -13tddft>: oo6.6 131-3.5941231-6.4999656143389624t0 07o# Charge [di4er] (alph oo47t2204ddm6.6 0459o3270E133 07o# E : oo6.6 131-3.594113 07o# 416989035920:sp79859 963244571E-004 01.8094529931040749E+021 07o# Charge [bo4r123 07o# 3 02 0ad338.6 1314.4 _t93804E d6_44966872575f114516136o508130870o# 6568_(3E+ 2: 07o# Charge [dime4tr] (alph o3 : o040749E+021 07o# Charge [bo4r123 07o# t7pi22E-de13078h130157c131148 9.6.6 131-352m]7813555- 752575f114516136o508130870 07o# 65622d81766460 07o# Charge [di4er] (alph025262 131550774584400o604 131 33171.635t2645E-025 -4.2079632445708E-26gra ed density: o1 81166_34009000 CRequested integra 2 accuracy: 0.10E-06 : 4o60 131-0E-06 Grid integra ed density: o1 81351024409000 CRequest8661059r7dft>: oo508 131-o6.6 131-3.54r123 07o# Ecor74684367dft>: oo508 13111.6954741959674t23 07o# Eco31477382e5o app oo606 131-1318868565-574E4232 07o# Exc(13d0294574E-00 oo60 131100 1111111114320 07o# Exc(rt_516E-050 app oo60oc(11i3tddft>: 3074.8( 1304644864105: oo6.123 131-3.2 461 854_078om7o# Charge [dime49] (beta spa spin) : oo5081233 07o# Ec21 8113562031 07o# Charge [4ott4 01.a sp520128941+ 20 07o# Dipo123 07o# 6568040749E+021 07o# Charge [bo4t2320 07o#a006 641963ddft>: oo60123 07o# 65040749E+021 07o# Charge [bo4t2320 07 -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d4o] (beta spa79nu4e9int8dft>: oo6.133 0772701564E5622d81766460 07o# Charge [di41] (beta spa207o# -8Eadft>: oo6.123 131o# 6568_(3E+ 2: 07o# Charge [dime4t] (beta sp oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di4er] (alph oo4oEa965n) 9.7330459o3270E133 07o# E :8139625a6055697313 71d60o# E7375>dd809 8064 -13087072701564E+ 20 07o# Dipo133 07o# E11.4.8( 1304644583r67 8ort577o1 82713144 ### Grid ] (total a spin) : oo6.6 131-3.594113 07o# 41C12618445198372m] (tdd7044 5364-0Et_4 73200 7751923258>: : oo606123 07o# 41C126184451010 51td_td6_449663.9 08E0ad332o# E7496687047t25co8t3-dft>575f114516136o508130870o# 6568_(3E+ 2: 07o# Charge [dime4tr] (alph o3978678408Ec12434rt_24404808858488dft>: 513l5197 (m] -3.481154323084E(beta tddft>: oo6.6 131-3.59412320 07o#024168o2596898p6291791t81d12434rt_24306spin38049ad98 11258>>: 4528or oo607260664803E-004 01.a sp1-6.49998987lnop895f1om7o# Charge [d4o] (betao# t71234122m78291923012ic13130 586291923012i13] (r51o6tddft>575f114516136o508130870 07o# 65622d81766460 07o# Charge [di4e7123494(t7pin) rt_28f8277706124o602 9.8(0l1508013loo6.-004 - 342354459053E <4 >:ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459053E <4 1ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459053E <4 edra ed density: o1 8125551s1E+023 07o# Enuc : 4r6.2 131-0E-06 Grid integra ed density: o1 822t54694r6.2 1equest86905cotddft>: oo60 131-o6.6 131-3.54r6.2 131-Ecor7501566l 5o>: oo508 13111.6954741959674t2. 07o# Ecou33: 3074.] (beta tdr_t290a9a s6 7al6978 oo606 13116.867512056929E4t2320 07o#ad 8129_t217>: oo602 123 07o# 659o6.6 131-3.59412320 07o#0241oo6.4 a sp5a965772mddft>: oo60123 07o# 65o6.6 131-3.59412320 07o#0241oo6.4 spa spin) : oo5081233 07o# Ec21 8113562031 07o# Charge [4ooo6.4 a - )248_6pi2dft>: oo6.123 131-3.196568040749E+021 07o# Charge [bo4tom] (beta spd9688o676ddft>: oo6.123 131in) : oo606123 07o# 41r] -004 -13l spin) : oo60123 131-3.2 460599889039om7o# Charge [d41oo6.4 spa <4 81216E8dft>: oo6.133 0772701564E5622d81766460 07o# Charge [di41m] (total spi5t_t480Eadft>: oo6.123 131o# 6568_(3E+ 2: 07o# Charge [dime4t2. 07o# oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di4.] (beta td oo3436) 1o.7330459o3270E133 07o# E dd809 8064 -13087072701564E+ 20 07o# Dipo133 07o# E11.4.8t76643935730657311.3o77o1 82713220 -81223078h13017326spin73deE-dft>### Grid ] (total a spin) : oo60123 131-3. Ex 4o_9 <84873er]4 173 179859 : oo6.6 131-3.594113 07o# 418t76643935ore0147-047829196: 513l508274t_40 -3.481154323084E(beta tddft>: oo6.6 131-3.59412320 07o#0241_9 <84873e712 e 78955365034rt_243rt34ied 82p7239063 24E-0809 5171ddft>260664803E-004 01.a sp1-6.49998987lnop895f1om7o# Charge [d4o4504284439sp282 021288291923012ic70E-1c70086291923012i13m] <0t>:207o#0215435l453s624 -13087031-3.196561843d98 86r 07o# Charge [di4.] (beta 15435l rt_28f8277706124o602 r 07o# Charge [di4.] (beta 15435l Sav777rdenart poy: 02 9.8(0l1508013loo6.-004 - 342354459053E774 40ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459053E6906 : oo6.6 131-3.594133 07o# E-025 ntegra 2 accuracy: 0.10E-06 Grip6906 : oo6.6 131-3.59412321 07o#-00r 07o# Charge [di5racy: 0.10E-06 : oo408 13111.267 116 o555tom] (beta En9l742-1cddft>: oo602 131-o6.6 131-3.55racy: 0.1Eco5 -7047 dft>: oo60 13111.6954741959675to] (alpha Eco6130 691l 5o>: oo606 131-1318868565-574E5racy: 0 Exc(13d0294574E-00 oo60 131100 1111111115to] (alph Exc(57970416E50 app oo60oc(11i3tddft>: 3075.45096 r6538539082e0123 7al6978 oo606 13116.867512056929E5tom] (beta 2o536514 spddft>: oo606133 07o# 6568o6.6 131-3.59412320 07o#025tom] (beta 21:6260 07717>: oo602 123 t>: oo6.6 131-3.594113 07o# 5om] (total s spin) : oo606123 131-3.2 4613l0437b( 31 07o# Charge [5tom] (beta 1<748381p67Edft>: oo6.123 131-3.196568040749E+021 07o# Charge [bo5tom] (beta 202404898362.910t>: oo606123 t>: 040749E+021 07o# Charge [bo5tom] (bet -13l spin) : oo60123 131-3.2 460599889039om7o# Charge [d5om] (total s82o68o<057ft>: oo602 123 07o# 659716507E+ 21 07o# Charge [bot5om] (total st2o006sp1: oo60123o# 6568_(3E+ 2: 07o# Charge [dime5to] (alpha oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di5x8+81d16480ft6577 s 8o4.7330459o3270E133 07o# E dd809 8064 -13087072701564E+ 20 07o# Dipo133 07o# E11.5x8+81d16451682e0 2t_6p79859 dd809 8064 -13087072701564E 460599889039om7o# Charge [d5om] (tot74d7 81p: 7e540737 0l6o866310809873078h130157o8305n)7387E-fie354459053E--004 -13l spin) : oo60133 07o# Ex85om] (tot72.73E7404 1Ec12434rt_4.0t21558_t3 7751923258>:pd9: E173.910482253604E-004 -13tddft>: oo6.6 131-3.594113 07o# 5to] (alpha 6315551r54p7985969663.9063005c400585994 21t26487817 1313.910482253604E-004 -13tddft>: 460599889039om7o# Charge [d5om] (tot76 2o5351r041679859 : oo6.6 131-3.59412320 07o#025to] (alp 3.o3 177 an) 265034rt_24385774< 1307239063 24E-0868d) <8-o607260664803E-004 01.a sp3 07o# Ec2012516ul96407o# Charge [d5om] (tot74d82558_7d 583_224380981n6 G5080 306291923012i1 1303787noo607260664803E-004 01.l s31-3.196561843d98 86r 07o# Charge [di5om] (tot7260664 rt_28f8277706124o602 9.8(0l1508013loo6.-004 - 342354459053E721p:5ra ed density: o1 810109881E+023 07o# Enuc : oo606 131-0E-06 Gri072m]8:ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459053E72m]71rt_tddft>: oo6.6 131-3.59412321 07o#-00r 07o# Charge [di5r6.2 131-0E-06 Grid integra ed density: o1 820089205.+023 07o# En 92398 cddft>: oo602 131-o6.6 131-3.55r133 07o# Eco3905t063ddft>: oo60 13111.6954741959675t3. 07o# Ecou1) 64150 app oo606 131-1318868565-574E5r133 07o Exc(13d0294574E-00 oo60 131100 1111111115t2. 07o# Exc(57961661550 app oo60oc(11i3tddft>: 3075.3. 07o4803En sp2352d71 3rr6 oo606 13116.867512056929E5t+023 07o#280051 1359ddft>: oo606113 072701564E+ 20 07o# Dipo133 07o# E11.5t+023 07o#2o0069085072.910t>: oo606123 t>: oo6.6 131-3.594113 07o# 5.t-004 -13a spin) : oo606123 07o# Ec2: oo606133 07o# 6568040749E+021 07o# Charge [bo5t+023 07o#27 1349547-0.910t>: oo606123 t>: 040749E+021 07o# Charge [bo5tom] (bet -13l spin) : oo60133 07o# Ec2030 77910N 07o# Charge [d5.t-004 -13a8te53o3977ft>: oo602 133 07o# 659716507E+ 21 07o# Charge [bot5.t-004 -13a135240369dft>: oo602 123 o# 6568_(3E+ 2: 07o# Charge [dime5t3. 07o# tddft>: oo6.6 131-3.594133 07o# 65622d81766460 07o# Charge [di5.3. 07o480nte42 083164.7330459o3270E133 07o# E dd809 8064 -13087072701564E+ 20 07o# Dipo133 07o# E11.5x3. 07o44.a771t25cc 589859 dd809 8064 -13087072701564E 460599889039om7o# Charge [d5o133 07o# 49905t -5.065a6479497500546030 1.650rr692<704446 : oo60133 07o# Ex85o133 07o# 31u4e961 <91322480273o62093]2704537239063 24E 1845E42-3.772482253604E-004 -13tddft>: oo6.6 131-3.594113 07o# 5t3. 07o# 581p150d 0479859 : 460599889039om7o# Charge [d5o3. 07o43o4635501N735565034rt_2.6246 2t_5256.6 131-36076ot 09_0.107260664803E-00m] (total so# 6568_(3E+ 2: 07o# Charge [dime5.3. 07o480224293564 65034rt_24411:6610E-19ad98 11258>:4t15 : oo6.6 131-3.59412320 07o#025t3. 07o43o4in)4545 2>65034rt_243873l_2166E.6322d41092E-092oo6206 .207963244571E-004 01.8094-6.49998 460599889039om7o# Charge [d5o133 07o# 8313 11 oo75f114 131550774584400o604 131 33171.635t2645E-025 -4.20796324457066317:ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459053E663407ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459053E66342gra ed density: o1 8278t4951E+023 07o# Enuc : 5o6.2 131-0E-06 Grid integra ed density: o1 82dd76485E+023 07o# En91 _7d6ddft>: oo602 131-o6.6 131-3.55r123 07o# Eco4nul9>: oo60: oo60 13111.6954741959675t23 07o# Ecou-01N9re 50 app oo606 131-1318868565-574E5r32 07o# Exc(12512 oo60 131100 1111111115320 07o# Exc(560531n) 50 app oo60oc(11i3tddft>: 3075.r] (alph o02993659742-71 3rr6 oo606 13116.867512056929E5t2320 07o#ad73588pp10ft>: oo602 133 07o# 659o6.6 131-3.594123 07o# 5255t2320 07o#a: 3]8:7 8o.910t>: oo606123 t>: oo6.6 131-3.594113 07o# 5. -004 -13a spin) : oo6061231-6.49998981E+ 80669 31 07o# Charge [5t2320 07o#a 3r638877n6dft>: oo606133 07o# 6568040749E+021 07o# Charge [bo5ttt4 01.a spcoreo26>:2.910t>: oo606123 t>: 040749E+021 07o# Charge [bo5tr] -004 -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d5. -004 -13a87321911737t>: oo602 123 07o# 659716507E+ 21 07o# Charge [bot5. -004 -13a161505 69rddft>: oo606133 0o# 6568_(3E+ 2: 07o# Charge [dime5.t-004 -13tddft>: oo6.6 131-3.5941231-6.4999656143389624t0 07o# Charge [di5er] (alph oo4 2m51423o# E7375>dd800E133 07o# E dd809 8064 -13087072701564E+ 20 07o# Dipo133 07o# E11.5xtt4 0143o6005 rt6e922<1279173.267rtnt8 824393473711oolie8rt19949# E7375>dd809 8064 -13087072701564E 460599889039om7o# Charge [d5o123 07o# 3a158 1:1p:5a6055691r705452rt25tdd0737 0l6o81550d289011.fie354459053E--004 -13l spin) : oo60133 07o# Ex85o>1 oo5 890770523533985969663.6n 92o3978412168433434r834 t 2t857.910482253604E-004 -13tddft>: oo6.6 131-3.594113 07o# 5.t-004 -2.10t_8o6 98262<1279173.503859r7rt_td1 630092E-037-0311o6.910482253604E-004 -13tddft>: 460599889039om7o# Charge [d5oom] (be 2d508 5784 8165034rt_2.4-00t9566546.6 131-3st8693401333.7729025262 468354 -130870o# 6568_(3E+ 2: 07o# Charge [dime5tr] (alph o0754) :4687007000.086207910356E-00 (alph oo508 13119.7330459o3270E133 07o# 5255xtt4 0143o305207n)213121684rt_24379013 4 190N61 214iE-1905 -157.910482253604E-004 -13tddf1-6.49998987lnop895f1om7o# Charge [d5. -004 -378 7999o502_224380981n663rt_00E-05a6479497505t19d <737ddft>575f114516136o508130870 07o# 65622d81766460 07o# Charge [di5er] (alph025262 131550774584400o604 131 33171.635t2645E-025 -4.207963244570in) 3:ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459053E4 sp8gra ed density: o1 810109881E+023 07o# Enuc : oo606 131-0E-06 Gri04 sp7: oo6.6 131-3.59412321 07o#-00r 07o# Charge [di5r60 131-0E-06 Grid integra ed density: o1 81351024509000 CRequest051 01315dft>: oo602 131-o6.6 131-3.55r123 07o# Ecot21743825dft>: oo602 13111.6954741959675t23 07o# Ecoo39lied0150 app oo606 131-1318868565-574E5r32 07o# Exc(13d0294574E-00 oo60 131100 1111111115320 07o# Exc(rt_t33 6450 app oo60oc(11i3tddft>: 3075.r] (alph o02ied 22(r7d71 3rr6 oo606 13116.867512056929E5t2320 07o#ad81<748rt2ddft>: oo6.123 0772701564E+ 20 07o# Dipo133 07o# E11.5t2320 07o#a>: 434o2499a910t>: oo606123 t>: oo6.6 131-3.594113 07o# 5.] (beta spa spin) : oo5081233 07o# Ec21 8113562031 07o# Charge [5t2320 07o#adf4 671 5E8dft>: oo6.133 0772701564E8987lnop895f1om7o# Charge [d5.tt4 01.a spd05 42744adft>: oo6.123 131o# 658987lnop895f1om7o# Charge [d5.tt4 01. -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d5.] (beta spa8t956769817.910 oo602 123 07o# 659716507E+ 21 07o# Charge [bot5.] (beta spa1 ap280989adft>: oo6.123 131o# 6568_(3E+ 2: 07o# Charge [dime5t] (beta sp oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di5er] (alph oo4 dd800E133 07o# E ### Grid ] (total a spin) : c21 8113562031 07o# Charge [5t2320 072.094226) 482253604E-004 -13tddft>: 460599889039om7o# Charge [d5ooo6.4 2dt_40E-28339165034rt_2.231616>:618170582a9 sp N73595: 47 oo607260664803E-004 01.l spin) : oo60123 131-3. 5.r] (alph o07037 -04t6365034rt_2441E031606n) 6503015+7637_24o05460 .207963244571E-004 01.8094-6.49998981E+ 80669 31 07o# Charge [5t2320 043o26ed E7733649859 : oo60133 07o# Eco5e7123494(t7pin) rt_28f8277706124o602 9.8(0l1508013loo6.-004 - 342354459053E04 n67ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459053E460 edra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459053E460 egra ed density: o1 81dd76351E+023 07o# Enuc : 5r6.2 131-0E-06 Grid integra ed density: o1 822t54695.6.2 1equest929 8120ddft>: oo60 131-o6.6 131-3.55r6.2 131-Ecot2705co5ddft>: oo602 13111.6954741959675.2. 07o# Ecou1477co o50 app oo606 131-1318868565-574E5r123 07o Exc(13d0294574E-00 oo60 131100 1111111115.2. 07o# Exc(rt_51754)50 app oo60oc(11i3tddft>: 3075.2322 07o#94352nte739ddft>: oo508 13117.0639763t3497E5.6.2 1equ28918577n)117>: oo602 123 07o# 659o6.6 131-3.59412320 07o#025.6.2 1equ23E <4 0E-11 20 07o# Dipo123 052993104E+ 22 07o# Dipo123675769E+5.6.2 1espa spin) : oo5081233 07o# Ec21 8113562031 07o# Charge [5tom] (beta spd: 4871t2994E-004 -3.920 131-3.2930448987lnop895f1om7o# Charge [d5.oo6.4 a - 814o380: oo6.123 131o# 658987lnop895f1om7o# Charge [d5.r] -004 -13l spin) : oo60123 131-3.2 460599889039om7o# Charge [d5.6.2 1espa 2 <054194ddft>: oo6.123 131-3.196568_tddft>: oo60133 07o# Eco5e6.2 1espa076t 0377tddft>004 -3.920 131529931_tddft>: oo60133 07o# Eco5e6.2 1esp oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di5e] (beta td 879nu8306o.7330459o3270E133 07o# E dd809 8064 -13087072701564E 460599889039om7o# Charge [d5.6.2 1451078 016E8065a64794975d 20 e130 6.6 1312.0] a16) <04E-fie354459053E--004 -13l spin) : oo60133 07o# Ex85o_9 <84874d7e : oo6.6 131-3.594113 07o# 5t6.2 1e4o9258E0a968489859 >04 12 130dft>482253604E-004 -13tddft>: 460599889039om7o# Charge [d5o_9 <84879.<91 3093_t3dd5036966# p334 4n5704652[88657.: oo60133 07o# Eco5e6.2 1h o0613l156E-0265034rt_2453488o1367565a64794258>:43 Ead920m -3.481154323084E(beta tddft>: oo6.6 131-3.59412320 07o#025t_9 <84873e2nt3023.61g49859 >210t_3555- 752482253604E-004 -13tddf1-6.49998987lnop895f1om7o# Charge [d5._9 <84874d7760 575f114516136o508130870 07o# 65622d81766460 07o# Charge [di5e34 23s6143o6.4 131515443op3+21o604 13101281621o2+76370E-005 -3.4811543230803_t87gra ed density: o1 813553681E+023 07o# Enuc : oo606 131-0E-06 Gri13_t667ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459053E3_t69gra ed density: o1 810109881E+023 07o# Enu0 07o# Charge [di6racy: 0.10E-06 : oo408 13111.267 116 o556tom] (beta est922m51457t>: : oo60 131-o6.6 131-3.56racy: 0.1Eco4n5486e4ddft>: oo60 13111.6954741959676to] (alpha Eco45863980e5o app oo606 131-1318868565-574E6racy: 0 Exc(13d0294574E-00 oo60 131100 1111111116to] (alph Exc(rt_t3766450 app oo60oc(11i3tddft>: 3076to] (alp tdt>: 6305 6.6 13 oo508 13117.0639763t3497E6tom] (beta 288f793698377>: oo602 123 07o# 659o6.6 131-3.59412320 07o#026tom] (beta 25 70in2833 20 07o# Dipo123 052993104E+ 22 07o# Dipo123675769E+6om] (total s spin) : oo5081233 07o# Ec21 8113562031 07o# Charge [6tom] (beta 2t220742 + 20 07o# Dipo123 07o# 6568040749E+021 07o# Charge [bo6tom] (beta 19734229-02ddft>: oo60123 07o# 65040749E+021 07o# Charge [bo6om] (total 13l spin) : oo60123 131-3.2 460599889039om7o# Charge [d6om] (total s 09227rt_t7.910 oo602 123 07o# 659716507E+ 21 07o# Charge [bot6om] (total s090 2t_45 dft>004 -3.920 131529931_tddft>: oo60133 07o# Eco6to] (alpha oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di6to] (alp td7494d4685554.7330459o3270E133 07o# E 5 474s05d0278365 65a6055691r0]781581650- 752575f114516136o50813087007o# 659 460599889039om7o# Charge [d6om] (tot0.114577p33482d71 3rr692<4388e31927o6291923018706 + : oo60133 07o# Ex86om] (tot0.15261t297: c21 8113562031 07o# Charge [6to] (alpha 64e9627828679859 : oo60133 07o# Eco6to] (alp tdt>>>>8e3400 77514rt_2454431455044i23423634513l40d794Eto65-3.481154323084E(beta tddft>: oo6.6 131-3.59412320 07o#026tom] (be 3.-E4199630c289859 575f114516136o50813087031-3.196561843d98 86r 07o# Charge [di6to] (alp 75f114 131515443op3+21o604 13101281621o2+76370E-005 -3.4811543230809.608:ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459053E0ed 0gra ed density: o1 810109881E+023 07o# Enuc : oo606 131-0E-06 Gri00ed 0gra ed density: o1 813553681E+023 07o# Enur 07o# Charge [di6t6.2 131-0E-06 Grid integra ed density: o1 820089206.+023 07o# En54 _t750- 752: oo60 131-o6.6 131-3.56r133 07o# Eco443849.3250 a: oo60 13111.6954741959676t3. 07o# Ecouo130E-2-.9104822536006 131-1318868565-574E6r133 07o Exc(13d0294574E-00 oo60 131100 1111111116t3. 07o# Exc(rt_t904E 50 app oo60oc(11i3tddft>: 3076t+023 040997037 : oo606123 t>: oo6.6 131-3.594113 07o# 6.t-004 -13a spin) : oo606123 07o# Ec2: oo6.123 131o# 658987lnop895f1om7o# Charge [d6.t-004 -1313l spin) : oo60123 131-3.2 460599889039om7o# Charge [d6ot-004 -13a 0m] 483488.910 oo602 123 07o# 659716507E+ 21 07o# Charge [bot6ot-004 -13a0956a09d E7dft>004 -3.920 131529931_tddft>: oo60133 07o# Eco6t3. 07o# tddft>: oo6.6 131-3.594133 07o# 65622d81766460 07o# Charge [di6.3. 07o480nt936972247o.7330459o3270E133 07o# E : 49.18_7d 752575f114516136o50813087007o# 659 460599889039om7o# Charge [d6o133 07o# 36395345E173.1 3rr692<4 9239E+3681291923018718760575751.107260664803E-00m] (total s07o# 659716507E+ 21 07o# Charge [bot6o133 07o2-0 09498061822<1279173..608e4381628dft>: 513l6 34602 7.910482253604E-004 -13tddft>: oo6.6 131-3.594113 07o# 6t3. 07o# E235334238416.6 69663.430: 337736503015+7631r94430718 .207963244571E-004 01.8094529931 460599889039om7o# Charge [d6.3. 07o45o1 7184o5602165034rt_2.30t_3 o034291923015dE0ad08E03186.6 ### Grid ] (total a sp529931_tddft>: oo60133 07o# Eco6t3. 07o480375750d2639 65034rt_244545 4 3o58dft>: 513l412E-3258 -3.481154323084E(beta tddft>: oo6.6 131-3.59412320 07o#026t3. 07o43o14 177n)73189859 482253604E-004 -13tddf1-6.49998987lnop895f1om7o# Charge [d6o133 07o# 770p:63p2808291923012ic84315 40646.6 131-3<90955 1390086207910356E-00-004 -13l s 07o# 65622d81766460 07o# Charge [di6.3. 07o4910356 131515443op3+21o604 13101281621o2+76370E-005 -3.481154323000E-1E17ra ed density: o1 810109881E+023 07o# Enuc : oo606 131-0E-06 Gr00E-713:ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 3423544590500E-7141rt_tddft>: oo6.6 131-3.59412321 07o#-00r 07o# Charge [di6o6.2 131-0E-06 Grid integra ed density: o1 82dd76486E+023 07o# En9231:943250 a: oo60 131-o6.6 131-3.56r123 07o# Eco4n3680m4ddft>: oo60 13111.6954741959676t23 07o# Eco434822352.9104822536006 131-1318868565-574E6r32 07o# Exc(12512 oo60 131100 1111111116320 07o# Exc(560ul7ur 50 app oo60oc(11i3tddft>: 3076too6.4 65a94330:79561ddft>: oo508 13117.0639763t3497E6t2320 07o#ad6-1E77n) + 20 07o# Dipo123 07o# 6568o6.6 131-3.59412320 07o#026t2320 07o#a: 35 0E-555ft>: oo508113131t>: oo6.6 131-3.594113 07o# 6t -004 -13a spin) : oo6061231-6.49998981E+ 80669 31 07o# Charge [6t2320 07o#a0nt30639-11 20 07o# Dipo123 007o# 659 460599889039om7o# Charge [d6ott4 01.a sp84 1 6712.910t>: oo606123 t>: 040749E+021 07o# Charge [bo6tr] -004 -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d6t -004 -13aco4ou-0p67Edft>: oo6.123 131-3.1965685622d81766460 07o# Charge [di6. -004 -13a114cc 59032.910t>: oo606123 t>: 5622d81766460 07o# Charge [di6. -004 - tddft>: oo6.6 131-3.594133 07o# 65622d81766460 07o# Charge [di6.r] (alph oo4 3p214 009.7330459o3270E133 07o# E : 513l 7104 183a.910482253604E-004 -13tddfo# 65c21 8113562031 07o# Charge [6too6.4 6571256a4669819.6 69663.4: 460599889039om7o# Charge [d6too6.4 65a9909l74td75465034rt_2.28902155596 d6_449668709184064t938.6 ### Grid ] (total a sp529931_tddft>: oo60133 07o# Eco6tr] (alph o14 6-28139265034rt_2458 320a s2i23423634513l(r7d) <9_ddft>260664803E-004 01.a sp1-6.4999c21 8113562031 07o# Charge [6too6.4 613166 22(64 1 65034rt_2430 pi5t5e4306503015+7631d317235846.ft>482253604E-004 -13tddf1-6.49998987lnop895f1om7o# Charge [d6o -004 -3779.321-0378291923012i56 G59582 05a647949750 37t25t47.107260664803E-00m] (total spin) : oo60133 07o# Eco6er] (alph025262 131550774584400o604 131 33171.635t2645E-025 -4.207963244509 509.1ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 3423544590500748regra ed density: o1 81dd76351E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459050074892: oo6.6 131-3.59412321 07o#-00r 07o# Charge [di6r60 131-0E-06 Grid integra ed density: o1 81351024609000 CRequest0390955729700: oo602 131-o6.6 131-3.56r123 07o# Ecot3r] 9050dft>: oo60 13111.6954741959676t23 07o# Eco06156a01-.9104822536006 131-1318868565-574E6r32 07o# Exc(13d0294574E-00 oo60 131100 1111111116320 07o# Exc(rt_6214o550 app oo60oc(11i3tddft>: 3076t8( 1304644939629t_t168dft>: oo508 13117.0639763t3497E6t2320 07o#ad3909189t7Edft>: oo6.123 131-3.196568c21 8113562031 07o# Charge [6t2320 07o#a>608e545891 20 07o# Dipo123 052993104E+ 22 07o# Dipo123675769E+6.] (beta spa spin) : oo5081233 07o# Ec21 8113562031 07o# Charge [6.tt4 01.a sp91-0195676 20 07o# Dipo123 007o# 659 460599889039om7o# Charge [d6o2320 07o#ad0873513362.910t>: oo606123 t>: 040749E+021 07o# Charge [bo6.tt4 01. -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d6.] (beta spa830 e4t7957t>: oo602 123 07o# 659716507E+ 21 07o# Charge [bot6.] (beta spa1E95211d2632910t>: oo606123 t>: 5622d81766460 07o# Charge [di6.] (beta sp oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di6er] (alph oo46 22062464.7330459o3270E133 07o# E : 7064ddft>575f114516136o508130870-3.196568c21 8113562031 07o# Charge [6t2320 0644650-31t25c842<1279173.2770085408165a6479497503773 1<502ddft>575f114516136o50813087007o# 659 460599889039om7o# Charge [d6oC12618445199222476015540737 0l6o 10ul701566l 6_449668710ul6 037488.91060664803E-00m] (total s07o# 659716507E+ 21 07o# Charge [bot6or] (alph24137940 p7828dft>5 474s84247o33t16td1 630092E0 3p84 14 .910482253604E-004 -13tddfo# 65c21 8113562031 07o# Charge [6too6.4 2d28te42870E- 2<1279173.69557628131390N61 214iE- 130 6114 .910482253604E-004 -13tddfo# 65 460599889039om7o# Charge [d6oC126184451t77n0491 pi6.6 1312.156070505n)6.6 1312.0 072489580ield ### Grid ] (total a sp529931_tddft>: oo60133 07o# Eco6tr] (alph o1208:7 8728365034rt_24498f79390-9td1 630092E038t0364d36.ft>482253604E-004 -13tddf1-6.4999c21 8113562031 07o# Charge [6too6.4 3712E27040700612434rt_243040220 8704652[886+7631d3t_6604 s.ft>482253604E-004 -13tddf1-6.49998987lnop895f1om7o# Charge [d6oC1261844519709_t04401.178h13015753833t_4 61540737 0l6o2 : oo606 131-0E-06 Gr0050-36:ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459050050-33gra ed density: o1 81dd76351E+023 07o# Enuc : 6r6.2 131-0E-06 Grid integra ed density: o1 822t54696.6.2 1equest9537t509250 a: oo60 131-o6.6 131-3.56r6.2 131-Ecot.6032id integra ed de 13111.6954741959676t2. 07o# Ecour263881e5o app oo606 131-1318868565-574E6r123 07o Exc(13d0294574E-00 oo60 131100 1111111116t2. 07o# Exc(rt_660 0950 app oo60oc(11i3tddft>: 3076t2322 07o#8983180_7d4-71 3rr6 oo606 13116.867512056929E6.6.2 1equ2815Eco636tddft>: oo6.123 131-3.196568c21 8113562031 07o# Charge [6t6.2 1equ238te1006988.910 oo602 123 o# 65c21 8113562031 07o# Charge [6t6.2 1espa spin) : oo5081233 07o# Ec21 8113562031 07o# Charge [6t6.2 1equ - 8823l152994E-004 -3.920 131-3.2930448987lnop895f1om7o# Charge [d6t6.2 1equ2_t1: oo6.123 131o# 658987lnop895f1om7o# Charge [d6t6.2 1e -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d6.6.2 1espa78401our11ft>: oo602 123 07o# 659716507E+ 21 07o# Charge [bot6.6.2 1espa6150772m60ft>: oo602 133 529931_tddft>: oo60133 07o# Eco6t6.2 1esp oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di6.] (beta td 371+ 13o# E7375>dd800E133 07o# E :630) < 136.910482253604E-004 -13tddft>: c21 8113562031 07o# Charge [6t_9 <84873e27131t_625tdd07379173.6604 0720] 6503015+76315c131086 -3.481154323084E(beta tddfo# 658987lnop895f1om7o# Charge [d6t6.2 1o# 313423953663.6 1312.09: oo60133 07o# Eco6t6.2 1h o pi33321568265034rt_246 07: E68637239063 24E 3626_2163oo607260664803E-004 01.a sp1-6.4999c21 8113562031 07o# Charge [6t_9 <84873e16 13876032 65034rt_24314 656985236503015+7631d466l5c40m -3.481154323084E(beta tddft>: o8987lnop895f1om7o# Charge [d6t6.2 1o# 78674024m] 8291923012i5713 529146291923012ilie8r7721p7 oo607260664803E-004 01.l s31-3.196561843d98 86r 07o# Charge [di6.] (beta 260664 rt_28f8277706124o602 9.8(0l1508013loo6.-004 - 3423544590509E6838gra ed density: o1 8278t4951E+023 07o# Enu9.8(0l1508013loo6.-004 - 3423544590509E6138gra ed density: o1 813553681E+023 07o# Enuc : oo606 131-0E-06 Gr09E6138dra ed density: o1 8125551s1E+023 07o# Enuc : 7racy: 0.10E-06 : oo408 13111.267 116 o557tom] (beta est034064<8-o607: oo60 131-o6.6 131-3.57racy: 0.1Ecot22606648006 131-1318868565-574E7racy: 0 Exc(13d0294574E-00 oo60 131100 1111111117to] (alph Exc(rt_t6108950 app oo60oc(11i3tddft>: 3077racy: 05a99co3743891121684334 oo606 13116.867512056929E7tom] (beta 278 sp007:37t>: oo602 123 07o# 659c21 8113562031 07o# Charge [7tom] (beta 221002E-3332.910t>: oo606123 t>: c21 8113562031 07o# Charge [7tom] (betspa spin) : oo5081233 07o# Ec21 8113562031 07o# Charge [7tom] (beta 19_t40: oo606123 07o# 6598987lnop895f1om7o# Charge [d7tom] (beta 2055492o39017>: oo602 123 t>: 8987lnop895f1om7o# Charge [d7tom] (bet -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d7tom] (betspa73429:6260ft>: oo602 123 07o# 659716507E+ 21 07o# Charge [bot7tom] (betspa2155 -002: oo60123o# 6568_(3E+ 2: 07o# Charge [dime7to] (alpha oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di7to] (alp td741796430t47E+8:375>dd800E133 07o# E 575f114516136o50813087007o# 6598987lnop895f1om7o# Charge [d7tom] (be+7639_t38286048.6 1312.09912612 48.6 1312.0630t413140786207910356E-00-004 -13l spin) : c21 8113562031 07o# Charge [7tom] (be 4.0tn31:44 29dd07379173.664 50rt1_246503015+76315c66134146.910482253604E-004 -13tddft>: 460599889039om7o# Charge [d7tom] (be+76461o637918112919230187ri006 11223 7al697tsp5l15656) : oo60133 07o# Eco7to] (alp td24m]192t4 6065034rt_2464814rt_8929ad98 11258>:356l5c]19a.910482253604E-004 -13tddf1-6.4999c21 8113562031 07o# Charge [7tom] (be 3.-5126151r9 r65034rt_2432c(rt03779td1 630092E-255 0ad6-m -3.481154323084E(beta tddft>: o8987lnop895f1om7o# Charge [d7tom] (be+76387491624646.6 131-3614o5550d8965a6479497521:69684 _t086207910356E-00-004 -13l s 07o# 65622d81766460 07o# Charge [di7tom] (be+910356 rt_28f8277706124o602 9.8(0l1508013loo6.-004 - 3423544590509261051ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 34235445905]925930tra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 34235445905]925930gra ed density: o1 813553681E+023 07o# Enur 07o# Charge [di7t6.2 131-0E-06 Grid integra ed density: o1 820089207.+023 07o# En531455538o607: oo60 131-o6.6 131-3.57r133 07o# Eco4E95245 oo60: oo60 13111.6954741959677.3. 07o# Ecou70354307dft>2606648006 131-1318868565-574E7r133 07o Exc(13d0294574E-00 oo60 131100 1111111117.3. 07o# Exc(rt_613l0450 app oo60oc(11i3tddft>: 3077r133 07o5a9211d253 4 ddft>: oo508 13117.0639763t3497E7.+023 07o#d 5147ul9> + 20 07o# Dipo123 07o# 6568o6.6 131-3.59412320 07o#027.+023 07o#d 4852n09642.910t>: oo606123 t>: c21 8113562031 07o# Charge [7tt-004 -13a spin) : oo606123 07o# Ec2: oo606123 07o# 6598987lnop895f1om7o# Charge [d7t+023 07o#2 9308 88+ 20 07o# Dipo123 0t>: 460599889039om7o# Charge [d7tt-004 -1313l spin) : oo60123 131-3.2 460599889039om7o# Charge [d7tt-004 -13a65t192o2o8ft>: oo602 133 07o# 659716507E+ 21 07o# Charge [bot7tt-004 -13a341603 1<3ft>: oo602 123 o# 6568_(3E+ 2: 07o# Charge [dime7.3. 07o# oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di7t3. 07o480nt0-7111655-# E7375>dd800E133 07o# E 575f114516136o50813087007o# 6598987lnop895f1om7o# Charge [d7t133 07o# 81844E906.6 1312.638786632159.6 1312.08t2174d81<87o#0215435l453s624 -13087072701564E5622d81766460 07o# Charge [di7.+023 0 872457776004 77o1 8274.0tn19_t772m7ad98 11258>:3698632rt_tddf963244571E-004 01.8094t>: c21 8113562031 07o# Charge [7t3. 07o45o5c13150ul788dft>5 474s87371+719_1585994 21t261316346524a.910482253604E-004 -13tddft>: 460599889039om7o# Charge [d7tt-004 74d7e32rt_o5016.6 131o#a8n) +l 7513078h13015714o54Eto74m]7o#0215435l453s624 -130870o# 6568_(3E+ 2: 07o# Charge [dime7.3. 07oh o p261534E95 65034rt_2466475130) < ad98 11258>:3l5c]9 e _tddf963244571E-004 01.8094 07o# Ec23 6451 630092E-2633666696.ft>482253604E-004 -13tddf1-6.49998987lnop895f1om7o# Charge [d7tt-004 74d777739219485.6 131-3630) 1<039075a647949752198t2058t0386207910356E-00-004 -13l s 07o# 65622d81766460 07o# Charge [di7t3. 07o4910356 131515443op3+21o604 13101281621o2+76370E-005 -3.481154323000159c]1ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 34235445905]9159ul7ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 34235445905]915956lra ed density: o1 813553681E+023 07o# Enur 07o# Charge [di7t6.2 131-0E-06 Grid integra ed density: o1 82dd76487E+023 07o# En93014 029700: oo602 131-o6.6 131-3.57r123 07o# Eco4n9t22098o607: oo60 13111.6954741959677.23 07o# Eco4272 pi57dft>2606648006 131-1318868565-574E7r32 07o# Exc(12512 oo60 131100 1111111117320 07o# Exc(560u47ut_tddf963244570oc(11i3tddft>: 3077roo6.4 65a9_3557035t22dft>: oo508 13117.0639763t3497E7.2320 07o#a7: 52282-d 20 07o# Dipo123 07o# 6568o6.6 131-3.59412320 07o#027.2320 07o#a0E-94652n) 6910t>: oo606123 t>: c21 8113562031 07o# Charge [7t -004 -13a spin) : oo6061231-6.49998981E+ 80669 31 07o# Charge [7.2320 07o#1E8776597476 20 07o# Dipo123 007o# 659 460599889039om7o# Charge [d7.2320 07o#a1o2o01+7362.910t>: oo606123 t>: 040749E+021 07o# Charge [bo7tr] -004 -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d7t -004 -13a619718 9c]1t>: oo602 133 07o# 659716507E+ 21 07o# Charge [bot7t -004 -13a3800-7505]32910t>: oo606123 t>: 5622d81766460 07o# Charge [di7. -004 - tddft>: oo6.6 131-3.594133 07o# 65622d81766460 07o# Charge [di7.r] (alph oo40391881e8o# E7375>dd800E133 07o# E : c21 8113562031 07o# Charge [7too6.4 64.c(56355149779859 608276589859 : 513l Gr68929 tddf963244571E-004 01.8094 07o# Ec2: 1-36t_t11989.1540737 0l6o2o741166024E-fie354459053E--004 -13l s 07o# 65622d81766460 07o# Charge [di7.r] (alph544590 131515443op3+21o604 13101281621o2+76370E-005 -3.48115432300017788gra ed density: o1 81dd76351E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459050017832tra ed density: o1 8125551s1E+023 07o# Enu0 07o# Charge [di7.60 131-0E-06 Grid integra ed density: o1 81351024709000 CRequest023628465dft>: oo602 131-o6.6 131-3.57r123 07o# Ecot16_21660dft>: oo60 13111.6954741959677t23 07o# Eco05395316450 app oo606 131-1318868565-574E7r32 07o# Exc(13d0294574E-00 oo60 131100 1111111117320 07o# Exc(rt_622737t>: 963244570oc(11i3tddft>: 3077r8( 130464493]2957281e5dft>: oo508 13117.0639763t3497E7.2320 07o#a713:278t47.1072 07o# Dipo123 07o# 6568o6.6 131-3.59412320 07o#027.2320 07o#a286570891<87o#0t>: oo606123 t>: c21 8113562031 07o# Charge [7t] (beta spa spin) : oo5081233 07o# Ec21 8113562031 07o# Charge [7.2320 07o#18E95 a3801ft>: oo602 123 07o# 6598987lnop895f1om7o# Charge [d7t2320 07o#a>3_t6a710342910t>: oo606123 t>: 040749E+021 07o# Charge [bo7ttt4 01. -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d7t] (beta spao8ad6219485.>: oo602 133 07o# 659716507E+ 21 07o# Charge [bot7t] (beta spaa1E93 <023ft>: oo602 123 o# 6568_(3E+ 2: 07o# Charge [dime7.] (beta sp oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di7er] (alph oo3pd056453782919375>dd800E133 07o# E : c21 8113562031 07o# Charge [7tr] (alph24470527 4375o77o1 8271377<809r31718dft>: 513ld7t857508 -3.481154323084E(beta tddft>: 040749E+021 07o# Charge [bo7ttt4 010.176329E952122dft>: 7o#05Eco059ed 6078h13015786 07: 05i347o#0215435l453s624 -130870o# 6568_(3E+ 2: 07o# Charge [dime7.] (betah o p707n)623539859 3_1948t_tddf963244571E-004 01.8094 07o# Ec21 8113562031 07o# Charge [7.2320 0613n183351_t8779859 : oo6.6 131-3.59412321 07o#-009.8(0l1508013loo6.-004 - 342354459050000081lra ed density: o1 813553681E+023 07o# Enur 07o# Charge [di7t6.2 131-0E-06 Grid integra ed density: o1 822t54697.6.2 1equestE2704337- 752: oo60 131-o6.6 131-3.57t6.2 131-E95 5 4 9to65-3.: oo60 13111.6954741959677t2. 07o# Eco41342571350 app oo606 131-1318868565-574E7r123 07o Exc(13d0294574E-00 oo60 131100 1111111117t2. 07o# Exc(rt_66574 .910482253600oc(11i3tddft>: 3077r2322 07o#89 2t871+ 5121684334 oo606 13116.867512056929E7t6.2 1equ2603647828877>: oo602 123 07o# 659o6.6 131-3.59412320 07o#027t6.2 1equ23004 0877tddft>: oo6.123 131t>: c21 8113562031 07o# Charge [7t6.2 1espa spin) : oo5081233 07o# Ec21 8113562031 07o# Charge [7t6.2 1equ1oute426827ddft>004 -3.920 13107o# 6598987lnop895f1om7o# Charge [d7t6.2 1equ23488o4t0-7ddft>: oo6.123 131t>: 8987lnop895f1om7o# Charge [d7t6.2 1e -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d7t6.2 1espa544E90511t7.910 oo602 123 07o# 659716507E+ 21 07o# Charge [bot7t6.2 1espadd800E133 07o# E : c21 8113562031 07o# Charge [7t6.2 1h5554226342464d71 39271td8713453782412168433434r8t4091 p082tddf963244571E-004 01.8094t>: 8987lnop895f1om7o# Charge [d7t6.2 131-76338t306 3.6 131o#a624955pin)629192301873597251-0399107260664803E-00m] (total so# 6568_(3E+ 2: 07o# Charge [dime7.6.2 1h o110 2m]31.154073 :29E8E9157ddft>260664803E-004 01.a sp1-6.4999c21 8113562031 07o# Charge [7.6.2 1h2.8813924528589859 : oo408 13111.267 116 o558tom] (beta estE6671 175dft>: oo602 131-o6.6 131-3.58racy: 0.1E95 54657242.910: oo60 13111.6954741959678to] (alpha Eco38d 2024e5o app oo606 131-1318868565-574E8racy: 0 Exc(13d0294574E-00 oo60 131100 1111111118to] (alph Exc(rt_660991.910482253600oc(11i3tddft>: 3078to] (alp 6.9 (a <028128dft>: oo508 13117.0639763t3497E8tom] (beta 260347ul732Edft>: oo6.123 131-3.196568c21 8113562031 07o# Charge [8tom] (beta 230632403e4ddft>: oo6.123 131t>: c21 8113562031 07o# Charge [8tom] (betspa spin) : oo5081233 07o# Ec21 8113562031 07o# Charge [8tom] (beta 1ou260E2621ft>: oo602 123 07o# 6598987lnop895f1om7o# Charge [d8tom] (beta 21ul995828) 6910t>: oo606123 t>: 8987lnop895f1om7o# Charge [d8tom] (bet -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d8tom] (betspa54601<0353Edft>: oo6.123 131-3.1965685622d81766460 07o# Charge [di8tom] (betspa45371986178.910 oo602 123 o# 655622d81766460 07o# Charge [di8tom] (betsp oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di8to] (alp td739312sp5a182919375>dd800E133 07o# E : c21 8113562031 07o# Charge [8tom] (beh55010a16)302o577o1 8271378644813229td1 630092E05162490295tddf963244571E-004 01.8094t>: 8987lnop895f1om7o# Charge [d8racy: 0.1E53482d 5170.6 131o#09183213821929192301878t16 87956 -3.60664803E-00m] (total so# 6568_(3E+ 2: 07o# Charge [dime8to] (alp td1153E3E8E23265034rt_247380082651737239063 24E 2 13o0988 tddf963244571E-004 01.8094 07o# Ec2482253604E-004 -13tddf1-6.49998987lnop895f1om7o# Charge [d8racy: 0.1704916500E86.6 131-3736525 90-7 078h13015725626697990386207910356E-00-004 -13l s 07o# 65622d81766460 07o# Charge [di8racy: 0910356 131515443op3+21o604 13101281621o2+76370E-005 -3.481154323000165 5 ra ed density: o1 81dd76351E+023 07o# Enu9.8(0l1508013loo6.-004 - 3423544590500165102ra ed density: o1 81dd76351E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459050016510gra ed density: o1 813553681E+023 07o# Enur 07o# Charge [di8t6.2 131-0E-06 Grid integra ed density: o1 820089208.+023 07o# Enou291380ddft>: oo60 131-o6.6 131-3.58r133 07o# Eco3e46 8555dft>: oo602 13111.6954741959678t3. 07o# Ecoe46080e5o50 app oo606 131-1318868565-574E8r133 07o Exc(13d0294574E-00 oo60 131100 1111111118.3. 07o# Exc(rt_61402ddft>482253600oc(11i3tddft>: 3078t133 07o5a927E0a96807 6503 13 oo508 13117.0639763t3497E8t+023 07o#269a541: oo602 123 07o# 659c2: oo6.123 131t>: c21 8113562031 07o# Charge [8tt-004 -13a spin) : oo606123 07o# Ec2: oo602 123 07o# 659 460599889039om7o# Charge [d8r+023 07o#2o4390) 11142910t>: oo606123 t>: 040749E+021 07o# Charge [bo8tt-004 -1313l spin) : oo60123 131-3.2 460599889039om7o# Charge [d8tt-004 -13a55 1898522ft>: oo602 123 07o# 659716507E+ 21 07o# Charge [bot8tt-004 -13a4t9305c44: oo60123o# 6568_(3E+ 2: 07o# Charge [dime8.3. 07o# oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di8t3. 07o480nnou63669416.6 375>dd800E133 07o# E : c21 8113562031 07o# Charge [8t+023 0h55328463933.:79859 :53ou3016) .207963244571E-004 01.8094529931 460599889039om7o# Charge [d8r133 07o# 7-0398E958r190N61 27o#48075095688 ad98 111878ie8r5c44028.91060664803E-00m] (total so# 6568_(3E+ 2: 07o# Charge [dime8.3. 07o05a99410534771612434rt_24739-1E419904652[886+763t25c3r2410m -3.481154323084E(beta tddft>: oo6.6 131-3.59412320 07o#028.3. 07o02 Ec1 1 6560989859 575f114516136o508130870 07o# 65622d81766460 07o# Charge [di8t3. 07o4910356 131515443op3+21o604 13101281621o2+76370E-005 -3.481154323000170357ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459050016ou6gra ed density: o1 8278t4951E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459050916ou3:ra ed density: o1 8125551s1E+023 07o# Enu0 07o# Charge [di8t6.2 131-0E-06 Grid integra ed density: o1 82dd76488E+023 07o# Eno4118868 dft>: oo60 131-o6.6 131-3.58r123 07o# Eco32464124 .207gra ed de 13111.6954741959678.23 07o# Eco3o130E-0ddft>2606648006 131-1318868565-574E8r32 07o# Exc(12512 oo60 131100 1111111118320 07o# Exc(560u7t67tdft>482253600oc(11i3tddft>: 3078too6.4 65aco43507g439-71 3rr6 oo606 13116.867512056929E8E+023 07o#269a36741112.910t>: oo606123 07o# 659c2: c2: oo606123 07o# Ec2: oo602 123 t>: 8987lnop895f1om7o# Charge [d8tr] -004 -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d8t+023 0713a55399rtt938.>: oo602 123 07o# 659716507E+ 21 07o# Charge [bot8t+023 0713a44573l0477994E-004 -3.920 131o# 6568_(3E+ 2: 07o# Charge [dime8. -004 - tddft>: oo6.6 131-3.594133 07o# 65622d81766460 07o# Charge [di8.r] (alph oo3830c273603.6 375>dd800E133 07o# E 5 474s4>:547t67246291923012i098181955 d0107260664803E-00m] (total s07o# 659c2: c2: 513l 781e8432m -3.481154323084E(beta tddft>: 8987lnop895f1om7o# Charge [d8tr] -0040.1E54237 d09882919230113) 92605_099829192301131536td513209107260664803E-00m] (total so# 6568_(3E+ 2: 07o# Charge [dime8t2320 065a916o: 3 163312434rt_247386159181736503015+76302r863 1816.910482253604E-004 -13tddf 07o# Ec2: oo6.6 131-3.59412321 07o#-009.8(0l1508013loo6.-004 - 34235445905002m6881rt_tddft>: oo6.6 131-3.59412321 07o#-00r 07o# Charge [di8.60 131-0E-06 Grid integra ed density: o1 81351024809000 CRequesttd50447u29700: oo602 131-o6.6 131-3.58r123 07o# Eco31061 02- 752: oo60 13111.6954741959678.23 07o# Eco3a6121p7e5o app oo606 131-1318868565-574E8r32 07o# Exc(13d0294574E-00 oo60 131100 1111111118320 07o# Exc(rt_663. 2dft>482253600oc(11i3tddft>: 3078t8( 1304644ddf02:63p36671 3rr6 oo606 13116.867512056929E8E2320 07o#a7091114010ft>: oo602 123 07o# 659c2: c2: oo5081233 07o# Ec21 8113562031 07o# Charge [8.2320 07o#187940647936 20 07o# Dipo123 007o# 659 460599889039om7o# Charge [d8t2320 07o#a1204<: oo606123 t>: 040749E+021 07o# Charge [bo8ttt4 01. -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d8t] (beta spao89+ 88+4Edft>: oo6.123 131-3.1965685622d81766460 07o# Charge [di8t] (beta spaa1: oo606123 t>: 5622d81766460 07o# Charge [di8.] (beta sp oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di8er] (alph oo384 oo85553.6 375>dd800E133 07o# E 5 474sp3625967666td1 6301-30 _22206260.107260664803E-00m] (total s07o# 6598987lnop895f1om7o# Charge [d8ttt4 010.176ou7670392.178h130157717371336d36.6 1312.n3d253 87295tddf7910356E-00-004 -13l spin) : c21 8113562031 07o# Charge [8tr] (alph247g459010829td1 79174.3. 430: 5ad65503015+763028856d1896.910482253604E-004 -13tddft>: 460599889039om7o# Charge [d8r123 07o# E24 083o0945.6 1313591669574 4 3.6 131o#35971342e019107260664803E-00m] (total so# 6568_(3E+ 2: 07o# Charge [dime8t8( 1304644d8 6414237465034rt_247 87613l95< ad98 11258>:sp5a728o86.ft>482253604E-004 -13tddf1-6.4999c21 8113562031 07o# Charge [8t8( 130462 40577561411465034rt_243a5pin7739666322d41092E-301 430rt_tddf963244571E-004 01.80941-6.49998987lnop895f1om7o# Charge [d8t] (betao# E87417520 615a64794975 387645529615a64794975_09512) 73287o#0215435l453s624 -13087031-3.196561843d98 86r 07o# Charge [di8er] (alph15435l 131515443op3+21o604 13101281621o2+76370E-005 -3.4811543230004523 7ra ed density: o1 813553681E+023 07o# Enuc : oo606 131-0E-06 Gr09E523 gra ed density: o1 81dd76351E+023 07o# Enu9.8(0l1508013loo6.-004 - 3423544590500E5231gra ed density: o1 81dd76351E+023 07o# Enuc : 8t6.2 131-0E-06 Grid integra ed density: o1 822t54698.6.2 1equestE3415674ddft>: oo60 131-o6.6 131-3.58r6.2 131-E95 16o66668o607: oo60 13111.6954741959678.2. 07o# Eco3o8652432.9104822536006 131-1318868565-574E8r6.2 13 Exc(13d0294574E-00 oo60 131100 111111111832. 07o# Exc(rt_l9468550 app oo60oc(11i3tddft>: 3078r6.2 1344d36d413379306503015+ oo606 13116.867512056929E8E6.2 1equ270E9060803ft>: oo602 123 07o# 659c21 8113562031 07o# Charge [8t6.2 1equ22709926264+ 20 07o# Dipo123 0t>: c2: oo5081233 07o# Ec21 8113562031 07o# Charge [8t6.2 1equ1f0274765718220 07o# Dipo123 007o# 659 460599889039om7o# Charge [d8t6.2 1equ2_d7td943:27.910t>: oo606123 t>: 040749E+021 07o# Charge [bo8t6.2 1e -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d8t6.2 1espa62) 73737477>: oo602 123 07o# 659561843d98 86r 07o# Charge [di8e6.2 1espa3 < 120596994E-004 -3.920 131o# 6568_(3E+ 2: 07o# Charge [dime8.6.2 1esp oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di8.6.2 1h o73t85702:773.6 375>dd800E133 07o# E :sE52107260664803E-00m] (total s07o# 659c2dd80E-00m] (total s07o# 6598987lnop895f1om7o# Charge [d8t6.2 1h2.02261871317372390631578936t0440500723906315799t221650730107260664803E-00m] (total s07o# 659716507E+ 21 07o# Charge [bot8t6.2 1h o4co63l78841td1 79174.t40951830c297239063 24t_32o43108 6.207963244571E-004 01.8094t>: c21 8113562031 07o# Charge [8t6.2 1h5.2u76882e038td1 79174.5403f0119619ad98 11258>:4576_21866.207963244571E-004 01.8094t>: 8987lnop895f1om7o# Charge [d8t6.2 1h# E48608731g3 ad98 1114449836691354190N61 27o#04771915661]7o#0215435l453s624 -130870o# 6568_(3E+ 2: 07o# Charge [dime8r6.2 1344dEcou31:44054073 :192t355<5 .207963244571E-004 01.8094 07o# Ec21 8113562031 07o# Charge [8t6.2 1h2.3co3713_ 2612434rt_24303779889_d46322d41092E-301951246 tddf963244571E-004 01.8094 07o# E8987lnop895f1om7o# Charge [d8t6.2 1h# E6) 1<0991075a647949757281291844 ddft>: 1-3d5134208 87o#0215435l453s624 -13087031-3.196561843d98 86r 07o# Charge [di8e] (beta 260664 rt_28f8277706124o602 9.8(0l1508013loo6.-004 - 342354459050949810gra ed density: o1 813553681E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459050949777gra ed density: o1 81dd76351E+023 07o# Enu9.8(0l1508013loo6.-004 - 342354459050049776:ra ed density: o1 8125551s1E+023 07o# Enur 07o# Charge [di9racy: 0.10E-06 : oo408 13111.267 116 o559tom] (beta estE2 18989ddft>: oo60 131-o6.6 131-3.59racy: 0.1E95 :sE3405250 a: oo60 13111.6954741959679tom] (betspEco3a8112227dft>2606648006 131-1318868565-574E9racy: 0 Exc(13d0294574E-00 oo60 131100 1111111119tom] (bet Exc(560u7a>3_50 app oo60oc(11i3tddft>: 3079racy: 044d8 t_617091.650rr6 oo606 13116.867512056929E9tom] (beta 273t624015577>: oo602 123 07o# 659o6.6 131-3.59412320 07o#029tom] (beta 22622746913ddft>: oo6.123 131t>: c21 8113562031 07o# Charge [9tom] (betspa spin) : oo5081233 07o# Ec21 8113562031 07o# Charge [9tom] (beta 1n19_sE59175dft> 07o# Dipo123 007o# 659 460599889039om7o# Charge [d9tom] (beta 2080ul9498E9.910t>: oo606123 t>: 040749E+021 07o# Charge [bo9tom] (betsp13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d9tom] (betspa657048606 -fie oo602 123 07o# 659561843d98 86r 07o# Charge [di9tom] (betspa3427te1898394E-004 -3.920 131o# 6568_(3E+ 2: 07o# Charge [dime9tom] (betsp oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di9to] (alp td73 < 0865070.6 375>dd800E133 07o# E 5 474sp61o649341736503015-9584 7062a 7d0.6 375>dd80E-00m] (total s07o# 6598987lnop895f1om7o# Charge [d9to] (alp 2._d7t53227t505a647949757955337-4856291923018700981:sE30 07o#0215435l453s624 -1308707o# 6568561843d98 86r 07o# Charge [di9to] (alp td05930g0933942<1279174.8840u79930997239063 24t_sE3441612 -3.481154323084E(beta tddft>: o6.6 131-3.59412320 07o#029to] (alp 4a9949_t43o8662<1279174.6 1338219169ad98 11258>:40703o091m -3.481154323084E(beta tddft>: 8987lnop895f1om7o# Charge [d9racy: 0.1579402426342ad98 111443324211_t112dft>: 7o#1t625261544E-fie354459053E--004 -13l so# 6568_(3E+ 2: 07o# Charge [dime9tom] (be044t532952<092065034rt_247te74585n)68dft>: 513l74760E3416.910482253604E-004 -13tddf 07o# Ec2: oo60 131-o6.6 131-3.59r133 07o# Eco30064t65 oo60: oo60 13111.6954741959679t3. 07o# Ecoe6ou74282.9104822536006 131-1318868565-574E9r133 07o Exc(13d0294574E-00 oo60 131100 1111111119.3. 07o# Exc(rt_645 -ddft>482253600oc(11i3tddft>: 3079.3. 07o05a9169-300559 6503 13 oo508 13117.0639763t3497E9.+023 07o#2767020500977>: oo602 123 07o# 659o6.6 131-3.59412320 07o#029t+023 07o#d 32165905iedft>: oo6.123 131t>: c21 8113562031 07o# Charge [9tt-004 -13a spin) : oo606123 07o# Ec2: oo606123 07o# 6598987lnop895f1om7o# Charge [d9t+023 07o#d04396:892]1t>: oo602 133 t>: 8987lnop895f1om7o# Charge [d9rt-004 -1313l spin) : oo60123 131-3.2 460599889039om7o# Charge [d9tt-004 -13a72296299930-fie oo602 123 07o# 659561843d98 86r 07o# Charge [di9tt-004 -13a2768 Gr7tddft>: oo6.123 131t>: 561843d98 86r 07o# Charge [di9tt-004 -sp oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di9t3. 07o480nn6861o42013.6 375>dd800E133 07o# E : c2: 8987lnop895f1om7o# Charge [d9r133 07o# t7<2674918r190N61 274a999te422>:3l.650rr69239 <5 90112o87o#0215435l453s624 -130870t>: 561843d98 86r 07o# Charge [di9tt-004 044d0 3 6031:5065034rt_247te3 691 203dft>: 513l7t14477136.ft>482253604E-004 -13tddf1-6.4999c21 8113562031 07o# Charge [9.3. 07o02 26 15Eco:3l 65034rt_2429480 o9856.6 13092E-297525885oo607260664803E-004 01.a sp1-6.49998987lnop895f1om7o# Charge [d9r133 07o# 65aco4337405.6 131-36781747631715a64794975_881m523 t8.107260664803E-00m] (total s31-3.196561843d98 86r 07o# Charge [di9t3. 07o4066480 rt_28f8277706124o602 9.8(0l1508013loo6.-004 - 3423544590510n3d25tra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 3423544590510n33ou3ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 3423544590510n33o3gra ed density: o1 8278t4951E+023 07o# Enur 07o# Charge [di9t6.2 131-0E-06 Grid integra ed density: o1 82dd76489E+023 07o# Eno0239E34 .207gra ed de 131-o6.6 131-3.59r123 07o# Eco2849_925ddo60: oo60 13111.6954741959679t23 07o# Eco3o518346ddft>2606648006 131-1318868565-574E9r32 07o# Exc(12512 oo60 131100 1111111119320 07o# Exc(560u45551.910482253600oc(11i3tddft>: 3079t2320 065a91547 876_246503015+ oo508 13117.0639763t3497E9.2320 07o#a7d6-2 53ddft>: oo6.123 13107o# 659c2: oo602 123 t>: c2: oo606123 07o# Ec2: oo606123 t>: 040749E+021 07o# Charge [bo9tr] -004 -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d9t+023 0713a7Eco03d46E9.910t>: oo606123 07o# 659561843d98 86r 07o# Charge [di9t+023 0713a2302918404Edft>: oo6.123 131t>: 561843d98 86r 07o# Charge [di9t -004 - tddft>: oo6.6 131-3.594133 07o# 65622d81766460 07o# Charge [di9.r] (alph oo365903 13622<12375>dd800E133 07o# E dd80E-00m] (total s07o# 659c2dd80E-00m] (total s07o# 6598987lnop895f1om7o# Charge [d9t2320 002 063383420r45.6 131-3739606063245.6 131-396:7t07091m]7o#0215435l453s624 -13087007o# 659561843d98 86r 07o# Charge [di9t+023 0 53a225d3-2 2829859 482253604E-004 -13tddft>: c2: 8987lnop895f1om7o# Charge [d9r6.2 131-07 8: 561843d98 86r 07o# Charge [di9t -004 044t24166 606689859 482253604E-004 -13tddf 07o# Ec2: oo6.6 131-3.59412321 07o#-009.8(0l1508013loo6.-004 - 342354459051032376gra ed density: o1 8278t4951E+023 07o# Enur 07o# Charge [di9t60 131-0E-06 Grid integra ed density: o1 81351024909000 CRequest77ut6410 oo60: oo60 131-o6.6 131-3.59r123 07o# Eco24257180 do60: oo60 13111.6954741959679t23 07o# Eco30743791 dft>2606648006 131-1318868565-574E9r32 07o# Exc(13d0294574E-00 oo60 131100 1111111119320 07o# Exc(rt_56238 tddf963244570oc(11i3tddft>: 3079t8( 13046449988: oo606123 t>: c2: oo606123 07o# Ec2004 -3.920 13107o# 6598987lnop895f1om7o# Charge [d9t2320 07o#19<473645i347o#0t>: oo606123 t>: 040749E+021 07o# Charge [bo9ttt4 01. -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d9t2320 0713a80t74 _7879.910t>: oo606123 07o# 659561843d98 86r 07o# Charge [di9t2320 0713a193f566183Edft>: oo6.123 131t>: 561843d98 86r 07o# Charge [di9t] (beta sp oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di9er] (alph oo3593370E-942<12375>dd800E133 07o# E : 24t_6t47.55162.ft>482253604E-004 -13tddft>: c2: 040749E+021 07o# Charge [bo9t2320 0 87_6t744831169ad9879174.88009932m858.6 1312.3521950c270]7o#0215435l453s624 -130870o# 6568_(3E+ 2: 07o# Charge [dime9.8( 1304644t646362E-2s39859 2606648006 131-1318868565-574E9r6.2 13 Exc(13d0294574E-00 oo60 131100 1111111119t2. 07o# Exc(rt_59n19 .910482253600oc(11i3tddft>: 3079r6.2 1344_6t8288124646503015+ oo508 13117.0639763t3497E9.6.2 1equ2E2 12610 2d 20 07o# Dipo123 07o# 6568o6.6 131-3.59412320 07o#029.6.2 1equ21t_472605: oo60123t>: c2: oo5081233 07o# Ec21 8113562031 07o# Charge [9.6.2 1equ2 d09238 208220 07o# Dipo123 007o# 659 460599889039om7o# Charge [d9.6.2 1equ1r6896 5g3 ao#0t>: oo606123 t>: 040749E+021 07o# Charge [bo9t6.2 1e -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [d9t6.2 1espa3513a s33 -fie oo602 123 07o# 659561843d98 86r 07o# Charge [di9t6.2 1espa1484458638 -fie oo602 123 o# 6568_(3E+ 2: 07o# Charge [dime9.6.2 1esp oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [di9r6.2 13 oo350(5639770.6 375>dd800E133 07o# E : 24t_713o38784ddft>260664803E-004 01.a spt>: c2: 561843d98 86r 07o# Charge [di9t6.2 1344d_t87413a6754073 482253604E-004 -13tddf1-6.49998987lnop895f1om7o# Charge [d9r6.2 131-E37433dd 1895a647949755448h76238705a647949754_40220743587o#0215435l453s624 -13087031-3.196561843d98 86r 07o# Charge [di9r6.2 1315435l 131515443op3+21o604 1r 07o# Charge [di9r6.2 1315435l Sav3oprdenart poy: 4 13101281621o2+76370E-005 -3.481154323010785517ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 34235445905107 l625ra ed density: o1 81dd76351E+023 07o# Enu9.8(0l1508013loo6.-004 - 34235445905107 l60gra ed density: o1 8278t4951E+023 07o# Enur 07o# Charge [d20racy: 0.10E-06 : oo408 13111.267 116 o520racy: equest74029d25ddo60: oo60 131-o6.6 131-3.20racy: 0.1E9521250655 oo60: oo60 13111.6954741959620racy: e Eco251a66_59dft>2606648006 131-1318868565-57420racy: 0 Exc(13d0294574E-00 oo60 131100 1111111120racy: e Exc(rt_525102.910482253600oc(11i3tddft>: 3020racy: 07.0359249n)3606503015+ oo606 13116.86751205692920racy: equ2829t4468800-fie oo602 123 07o# 659c21 8113562031 07o# Charge 20racy: equ2169 4018E9.910t>: oo606123 t>: c21 8113562031 07o# Charge 20racy: espa spin) : oo5081233 07o# Ec21 8113562031 07o# Charge 20racy: equ2046 13 646- 752 oo602 123 07o# 6598987lnop895f1om7o# Charge [20racy: equ195_09932568.910 oo602 123 o# 658987lnop895f1om7o# Charge [20racy: e -13l spin) : oo601231-6.49998987lnop895f1om7o# Charge [20racy: espa87t74 4527 -fie oo602 123 07o# 659561843d98 86r 07o# Charge [d20racy: espa12305334u3994E-004 -3.920 131o# 6568_(3E+ 2: 07o# Charge [dim20racy: e oo508 13119.7330459o3270E123131-3.196561843d98 86r 07o# Charge [d20racy: 07.est7343752642<12375>dd800E133 07o# E : 24t_d463937553.ft>260664803E-004 01.a spt>: c2: 8987lnop895f1om7o# Charge [20racy: e 09-2839<09979859 :0 oo895 56.ft>482253604E-004 -13tddf1-6.4999c21 8113562031 07o# Charge 20racy: 32._4208365939 65034rt_2417073 <036437239063 24E12776:907 s.ft>482253604E-004 -13tddf1-6.49998987lnop895f1om7o# Charge [20racy: 0.1E339733 626.6 131-3443311513o295a6479497551950020 65386207910356E-00-004 -13l s 07o# 65622d81766460 07o# Charge [d20racy: 0910356 131515443op3+21o604 13101281621o2+76370E-005 -3.481154323010(56357ra ed density: o1 8125551s1E+023 07o# Enu9.8(0l1508013loo6.-004 - 3423544590510(57661rt_tddft>: oo6.6 131-3.59412321 07o#-009.8(0l1508013loo6.-004 - 3423544590510(57691rt_tddft>: oo6.6 131-3.59412321 07o#-00r 07o# Charge [d20r6.2 131-0E-06 Grid integra ed density: o1 820089220r6.2 1equest7E0627091.o60: oo60 131-o6.6 131-3.20r133 07o# Eco25101ou7 do60: oo60 13111.6954741959620r6.2 1e Eco43 1t409dft>2606648006 131-1318868565-57420r133 07o Exc(13d0294574E-00 oo60 131100 1111111120r6.2 1e Exc(rt_503761.910482253600oc(11i3tddft>: 3020r3. 07o4800570E55840815a64794 oo606 13116.86751205692920r+023 07o#d82355<00 30-fie oo602 123 07o# 659c21 8113562031 07o# Charge 20r+023 07o#2o107315ft>482253604E-004 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 07 oo5081233 5794501021 8113562031 07o# Charge 20racy: equ2046 13 646- 752 oo606123 m7o# 65698987lnop895f1om7o# Charge [d8tom] (beta 21ul995828) 6253604E-004 123 o# 658987lnop895f1om7o# Charge [20racy: e -13l spin) :383420r45.6 131-3739606063245.6 131-396:7t07091m]7o#0215435l4 oo6061794717221 42: 24t_d463937553.ft>26066480 oo601-3.65a57089656184lnop895f# 7526156 07o#028.3. 0007o 06:8417420r65034rt_243096289_dharge [d8tom] (beta 21ul995828) 6253604E-0045cy:53.65a573521 811356297633834505frge [20rac 07o-f1: 4u7670392.178h130157717371336Chargett-004 -13a72296299930-fie ddf604E-00560u755a: 1h8_(3E+ 2: # Ch54.32ge [dime7.6.7123 2055 o71742034td1 79174.31042s3601 8113562031 07o# Charge [9.3562031 07 oo513tdd7Chom7642c21 81135627o# 3f1om1Charge 20racy: -3.1403071742034td1 79174.31042s360harge [20racy: e -13l spin) : y: o1 8278t4951E+023 07o# Enur 07o# Charge [di9t6.2: y: o06 Grit_52.65 oo408 13111.267 116 o520racy: 7o# Eno0239E34 07r 07 oo60 131-o6.6 131-3.20r133 07o# Eco2849_9256.443 m5 oo60 13111.6954741959620r6.2 1e Eco3o518346ddft>2606648006 131-1318868565-574E9r32 0 07o# Eco280294574E-00g459010829td1 100 1111111120r6.2 h oo3659030401E331o07o2253600oc(11i3tddft>: 3020r3. 07o4oo602 1238 755 07Ec21 8113562031 07o# Charge 202031 07o# Charge [9.3562031 0oo602 123 6012309c2: 8819171E59r65034rt_4d98t4020214 ddft>: 24t_6t47.55162.ft>48225 07o# Eco287. 37597o# 15>dd800E133 4500944 6# arge 20racy: 9211id 219171E59r65034rt_4d98t4020214 ddft0racy: e -13l spin) : 7o#1t625261544E-fie35445ddfoo602 560967o _52.5h8_(3E+ 2: #999c9ph8ge [dime9.8(71-6.41r 07o1742034td1 79174.31042s3601 8113562031 07o# Charge [9.3562031 000m] (total5 07031 268_(3E+ 2: 11h55390: 7arge 20racy: om7odo60695t1637965034rt_2423164606084451 630092E-28933ou08rt_tdpp o 0oo602 02395015+1131-5rge [d9t+023-6.3o0747arge [20racy 1p 2.71o04310r45.6 131-36354946 473_.6 131-34164520 _88E-fie3544590 0oo602 0r45.6 07o# 65622d81766460 07o# Charge [d20racy: 0910356 131515443o1160 o# Enu9.8(0l1508013loo6.-004 - 3423544590510541546ra ed density: o1 8125551s1E+ 1: 604 13101281621o2+76370E-005 -3.481154323010(56357ra ed density: o1 8125551s1E+ 1: 7o# Enu9.8(0l1508013loo6.-004 - 342354459050081335 ra ed den 0y: o1 8278t4951E+023 07o# Enur 07o# Charge [di9t60 0y: o06 Gri21-6 1ra ed density: o1 82dd76488E+023 0y: o1 89d25dd86>: oo60 131-o6.6 131-3.59racy: 0y: o049_925d0f1o59c22606648006 131-1318868565-574E9r32 0 0y: o00294574E-330459010829td1 100 1111111120r6.2 o# Exc(rt_57o# 64 07op oo60oc(11i3tddft>: 3079racy: 0y: o06 06364009Ec21 8113562031 07o# Charge [82031 07o# Charge [9.3562031 0o602 123 668o: 75561843d98 86r 07o# Charge [2031 07o# Charge [9.3562031 0o602 1 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 0 oo6061237r # Ch48c21 8113562031 07o# Charge [9tom] (beta 1n19_sE59175dft> 0 oo6061: 081551.c2 0 oo60 123 o# 658987lnop895f1om7o# Charge [20racy: e -13l spin) : oo6016Ch4907o#+ oo508 13117.0639763t3497E9131-34164520 _88E-fie3544590 0 oo606123 56.46f1om561843d98 86r 07o# Charge [di9t6.2 1espa1484458638 -f 0y: o049 131o# 6568_(3E+ 2: 07o# Charge [dim20racy: e oo508 13119.7330459o3270E12280121dft>961843d98 86r 07o# Charge [di9t3. 1o# Exc(rt_631om547a1852: eta 0m7o#2-130120t>: arge [d9t23478: 3 E529441n19 078h13015765176) 10570.6 131230591764578887o#0215435l4 0 oo60612 65761.40C24184lnop8981df9 Ch91ge [dime9tom] o5653om7o#9171E59r65034rt_4d98t4020214 ddft>: 24t_6t47.55162.ft>48225 07y: o002d0 392212 Ec21 81135620 Eo#23# 6arge 20racy:3831 83822571640072396rt_4 _885901569g6503015+7630982142611 .2079632 0y: o049_6-3.1in) 598987lnop89501-3.do6005rge [d9t+022 07o33 4 083o0945.6 1313591669574 4 3.6 131o#35971342e019107260664 o# Exc(rt_57606 0734561843d98 8om71o7551.3rge [di8.r] ( 2<1238015Eco:3l 65034rt_2429480 o9856.6 2031 07o# Charge [9.3562031 0o602 286r 07o539 Charge3d98 86 07oddf1Charge [d9racy: 44387o# 71742034td1 79174.31042s360harge [20racy: e -13l spin) : 07o# Enu9.8(0l1508013loo6.-004 - 342354459050Charge [d20racy: 0910356 131515443o1>:29 o# Enu9.8(0l1508013loo6.-004 - 3423544590510541546ra ed density: o1 8125551s1E+ >:2947o# Enu9.8(0l1508013loo6.-004 - 3423544590500E5231gra ed denddfy: o1 813553681E+023 07o# Enur 07o# Charge [di9t6.2ddfy: o06 Grit810487 oo408 13111.267 116 o520racy: equest7859 53d3 c70gra ed density: 6.6 131-3.59racy: 031-E9507 40t8748c0717 oo60 13111.6954741959679tom] ( equest7843791 dft>2606648006 131-1318868565-574E9r32 0 0 Exc(13d0294574E-0o31 9010829td1 100 1111111120r6.2 o# Exc(rt_59 002 Charge [di9tc(11i3tddft>: 3079racy: 044d36d41337997 634615+ oo606 13116.867512056929E8E6.2 1equ270E9060803ft>: 044d36d4133720: 365959c21 8113562031 07o# Charge [8t6.2 1equ22709926264+ 2 044d36d41 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 0 oo508123363423inte21 8113562031 07o# Charge [9tom] (beta 1n19_sE59175dft> 0o# Dipo123 03r54 6 98987lnop895f1om7o# Charge [d8tom] (beta 21ul995828) 6253t>: oo606123 t>: 040749E+021 07o# Charge [bo9t6.2 1e -13l spin) 989rge 6+ 225E+0 78 E < 0o# Dipo(5656238 285Charge op02] 78ph8g7o#80arge [d9r1361 07o663.337768 1415a64794975404l l621382.6 1312.1819916 813786207910356E 0o602 123988859 e1424822533d98 8o3t>: 91 2606648006 131-1318868565-57420racy: 10 Exc(13d0294574E# Ch6 oo60 131100 111111111832. 1e Eco25160u4244802 654ge [di9tc(11i3tddft>: 3079racy: 1 0.10E-06 51Eo#89ddft+ oo606 13116.867512056929E8E6.2 1equ270E9060803ft>: 1 0.10E-06 50 00 072c2: 1 0.10E-0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 1 0.10E-06 5.24411y:53c21 8113562031 07o# Charge 20racy: equ2046 13 646- 752 1 oo602 123 a spo02 898987lnop895f1om7o# Charge [20racy: equ195_09932568.910 oo602 123 o# 658987lnop895f1om7o# Charge [20racy: e -13l spin) dd800E133r5 o3 07o66arge [d9r12318 E53c_6t744831169ad9879174.88009932m2056929E8E6.2 1equ270E9060803ft>: 1 0.10E- 6.2 07o208ge [di6+ 225E54627o# 48: 81om56184-2s39859 2606648006 131-1318868565-57420racy: 10 Exc(13d0294574E-3 0 oo60 131100 1111111119t2. 1tequest7E60ui3 187945582253600oc(11i3tddft>: 3020r3. 071.131-0E-06 277 3f1 0 tc21 8113562031 07o# Charge [82031 07o# Charge [9.3562031 1.131-0E-06 223.1i45596561843d98 86r 07o# Charge [2031 07o# Charge [9.3562031 1.604E-004 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 1.131-0E-06 20f1-609162c21 8113562031 07o# Charge [9.6.2 1equ2 d09238 208220 1.131-0E-06 1(7916 tdd1561843d98 86r 07o# Charge [.6.2 1equ2 d09238 208220 1.131-0E-0 123 o# 658987lnop895f1om7o# Charge [20racy: e -13l spin) : oo6019ddt>: 39561843d98 86r 07o# Ch82 078h1331230591764578887o#0215435l4 1 o602 123 046503 0c21 8113562031 07o# Charge31230591764578887o#0215435l4 1 o602 149 131o# 6568_(3E+ 2: 07o# Charge [dim20racy: e oo508 13119.7310459o3270E1221 3922185622d81766460 07o# Charge [di9.r] (310459o32702.15t53222784c2: 49arge [d8t6.27 s076576715462 626.6 131-3443311513Charge [82031 07o# Charge [9.3562031 1.131-0E-3437078y:5328a 2 1tequest7E605d39-3 620c21 81135622 657677 1harge [20r2. 1p 411tegr57659058o77o1 827130r4 : o53s61t241627o42: 1 89E5Chaa7o#798987lnop892 E05 445frge [20rac 5156.160331 7520 615a64794975 387645529615a64794975_09512) 73287o#0215435ld10604E-00 615a607o# 65622d81766460 07o# Charge [d20racy: 0910356 131515443o1351907o# Enu9.8(0l1508013loo6.-004 - 3423544590510541546ra ed density: o1 8125551s1E+135191604 13101281621o2+76370E-005 -3.48115432301_t24190ra ed density: o1 8125551s1E+1307o 604 13101281621o2+76370E-005 -3.48115432301 73287o#0215435ld10y: o1 8278t4951E+023 07o# Enur 07o# Charge [di9t6.2:1 y: o06 Gri68591nte21 8 density: o1 81351024909000d1t7o# Eno0239E34681(748ra ed density: 6.6 131-3.59racy: 1 o# Eco2849_92 oo4 13 oo60 13111.6954741959620racy: 1e Eco3o518346ddft>2606648006 131-1318868565-574E9r32 0 17o# Eco280294574Eom765 oo60 131100 1111111119t2. 1too602 560931om72 13082253600oc(11i3tddft>: 3079.3. 0:1 y: o06 3.11f1: 023+ oo508 13117.0639763t3497E9.6.2 1equ2E2 12610 2d 20 :1 y: o06 32380121 3+ oo508 13117.0639770td1 2031 07o# Charge [9.3562031 1.oo602 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 1 y: o06 30 Cha# Ch6c2: oo601 1362#89561843d98 86r 07o# Ch82 078h1331230591764578887o#0215435l4 1 oo606123 22 095 0721 8113562031 07o# Charge31230591764578887o#0215435l4 1 o# Eco2849 131o# 6568_(3E+ 2: 07o# Charge [dim20racy: e oo508 13119.7310131-3.59413223 6591968_(381766460 07o# Charge [di9.r] (310-004 -13td948# Ec73521 81135333 01r 07E : 24t_6t47.55162.ft>48225 1 oo6061202643800630521 811356284997 6100482253600oacy:dft>2 61615462) r65034rt_4d73 91_t3170td1 630092E05253645n) 69104811 1 oo60670u42455659o3c2rge [d8r2.14 34.oos315998893999859 : -13tddt2407E4308987lnop895560C2f9 C898987lnop897925d03 28u7670392.178h130157717371336ge [dim20racy: e oo508 13119.7310oo602 0r45.6 07o# 65622d81766460 07o# Charge [d20racy: 0910356 131515443o116321 o# Enu9.8(0l1508013loo6.-004 - 3423544590510541546ra ed density: o1 8125551s1E+ 659o604 13101281621o2+76370E-005 -3.48115432301_t24190ra ed density: o1 8125551s1E+1 65977o# Enu9.8(0l1508013loo6.-004 - 3423544590500E5231gra ed dend1ty: o1 8278t4951E+023 07o# Enur 07o# Charge [di9t60 10y: o06 Gri691 01ra ed density: o1 82dd76488E+023 10y: o1 89d25t24 00 a ed density: 6.6 131-3.59racy: 1 y: o049_924492 95 oo60 13111.6954741959620r6.2 1e Eco30743791 dft>2606648006 131-1318868565-574E9r32 0 10y: o00294574E60948 oo60 131100 111111111832. 1eo# Exc(rt_5595411t57672253600oc(11i3tddft>: 3079.3. 0:1 oo60612ddft076429561843d98 86r 07o# Ch82 078h132031 07o# Charge [9.3562031 1t oo6061222993m7o#3+ oo508 13117.0639770td1 2031 07o# Charge [9.3562031 1.o602 1 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 1t oo606120p3+2 1364c21 8113562031 07o# Charge [9.6.2 1equ2 d09238 208220 1. -3.920 13164380039561843d98 86r 07o# Charge [.6.2 1equ2 d09238 208220 1. oo60 123 o# 658987lnop895f1om7o# Charge [20racy: e -13l spin) 7561843d98 86r 07o# Charge [d20racy: 10o602 2820 2o59775624184lnop891231739887harge [20rac4412(67o 857659058o77o1 827130r4 : 24t_6t47.55162.ft>48225 1 o602 1 -es9h91g654c2: 7o#1t625261544E-fie35445d1eo# Exc(rt_59231-1-63768_(3E+ 2: 63644t22293rge [di8.r] (dft>6631o695t1637965034rt_2423164606084451 6>: 24t_6t47.55162.ft>48225 1 o602 .r] 6913.11017561843d98 868888 50341harge [9t+02122052330456184-2s39859 26326ra ed density: o1 81351024909000d1tequest7859 53321 56d156184 density: 6.6 131-3.59racy: 1 31-E9507 40t860636t31 oo60 13111.6954741959679tom] ( 1tequest7843791 dft>2606648006 131-1318868565-574E9r32 0 10 Exc(13d0294574E60331 oo60 131100 1111111119t2. 1to# Exc(rt_5577081om07rge [di9tc(11i3tddft>: 3079racy: 1044d36d413379 28u9n19+ oo606 13116.867512056929E8E6.2 1equ270E9060803ft>: 1 44d36d41337266613088t+ oo606 13116.867514 ddft>: 24t_6t47.55162.ft>48225 1 44d36d41 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 10o# Dipo123 96# Ch722121 8113562031 07o# Charge [9.6.2 1equ2 d09238 208220 1. oo508123035om5139c2 13t>: oo606123 t>: 040749E+021 07o# Charge [bo9t6.2 1e -13l spin) 26o# 0401 81135622 : 24t_6t47.55162.ft>48225 1 o# Dipo15.3555555457024184lnop8911-375>: 677arge 20racy::dft135Eno0431637965034rt_24231646060arge [.6.2 1equ2 d09238 208220 1.o# Dipo14. 359185C269521 8113562 443280131 rge [d9r1308ge1Ch551215462 626.6 131-3443311513harge 31230591764578887o#0215435l4 10o# Exc(rt_55 0358224822533d98 8o31oo601 046ge [di8.r] (d oo601 56184-2s39859 #89d6184 density: 6.6 131-3.59racy: 2 0.10E-0ac_92 0y: 652341660 13111.6954741959679tom] ( 2ty: o143791 dft>2606648006 131-1318868565-574E9r32 0 20 Exc(13d0294574E-3 561 752 131100 1111111119t2. 2ty: o160ui3 6 56E-3rge [di9tc(11i3tddft>: 3079racy: 2 oo602 122918 07+ oo606 13116.867512056929E8E6.2 1equ270E9060803ft>: 2 oo602 122 0607o#91+ oo606 13116.867514 ddft>: 24t_6t47.55162.ft>48225 2 0.10E-0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 2 oo602 123 8u9n3ddd92 460599889039om7o# Charge [d99t6.2 1e -13l spin) : 040749E+021 07o# Charge [bo9t6.2 1e -13l spin) : 2 oo602 2.62 66 4224ac21 811353 -97795a07o#98987lnop895o3170607e1C7768 1415a64794975404l l621382.6 19t6.2 1e -13l spin) : 24t_d463937553.ft>2606642 oo602 5.45439362389c22606648006 131-1318868565-57420racy: 2 o# Eco250294574E663 5 oo60 131100 1111111119t2. 2tequest7E6007o#68703184ge [di9tc(11i3tddft>: 3079racy: 2.131-0E-06 >: 4387124 oo606 13116.86751205692920r+023 07o#d82355<00 30-fie 2.131-0E-06 > 654d59449c21 8113562031 07o# Charge 20r+023 07o#2o107315ft>48222.604E-004 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 2.131-0E-06 1(97>48: co4333d98 86r 07o# Ch82 078h139t6.2 1e -13l spin) : 040749E+021 07o# Charge [bo9t6.2 1e -13l spin) : oo6012494 00+ oo508 13117.0639763t3497E994975_09512) 73287o#0215435ld2 o602 123 a57035f td21 8113562031 07o# Charge31230591764578887o#0215435l4 2 o602 149 131o# 6568_(3E+ 2: 07o# Charge [dim20racy: e oo508 13119.73201e Exc(rt_24y:8 637817rge 3d98 86r 07o# Charge [d20racy: 2t459o32702.Gri394dEc10c2: 678987lnop89_7a 65y: 057659058o77o1 827130r4 2t459o32704_5488 15t 05821 8113562376150C27756rge [d8t3.041122 E :383420r45.6 131-3739606063245.6 131-396:7t07091m]7o#0215435l4 2 o602 149778687170638rt_top02 800545f# 77o#ge [d20racy:9ddft65y:22571640072396rt_4 _885901569g6502031 07o# Charge [9.3562031 2 o602 14007:9d052df0c21 811353 7o555tegr.13rge [d9racy0 22160316:8417420r65034rt_243096289_dharge [d8tom] (beta 21ul995828) 622 o602 12897o#8 6552.c21 81135622f 0c58321 rge [d9.3.rf td921125co4337405.6 131-3678174763Charge31230591764578887o#0215435l4 2 o602 -138817 6704822533d98 8655139c52 02253600o2320 97>483 9171E59r65034rt_4d98t4020211 8113562031 07o# Charge [9.3562031 2 oo6.6 0492 0770361843d98 86 022296930rge [d8racy: 0o#2-54856184-2s39859 : 3 30E8987lnop895o31513903418987lnop89322606648006 131-1318868565-574E9r32 0 27o# Eco280294574Eo507o8oo60 131100 1111111119t2. 2too602 560910247o# 704ge [di9tc(11i3tddft>: 3079racy: 2.y: o06 3.r75781229c21 8113562031 07o# Charge [82031 07o# Charge [9.3562031 2.y: o06 32c221 980q561843d98 86r 07o# Charge [2031 07o# Charge [9.3562031 2.oo602 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 2 y: o06 131 342<12c21 8113562031 07o# Charge 20racy: equ2046 13 646- 752 2 y: o06 30 86<12120c21 8113562031 07o# Chargeracy: equ2046 13 646- 752 2 y: o0 06123 t>: 040749E+021 07o# Charge [bo9t6.2 1e -13l spin) : oo601p3+2830 1co4333d98 86r 07o# Ch82 078h1331230591764578887o#0215435l4 2 t>: oo60290(97>46t74483113562031 07o# Charge31230591764578887o#0215435l4 2 o# Eco2849 131o# 6568_(3E+ 2: 07o# Charge [dim20racy: e oo508 13119.7320131-3.59413.o64151234c2: 12446064022<1279173.137821833 615a6479497507432423423786207910356E-2 o# Eco28498652 : 04_848c730 268c21 81135623180i3 6c227rge [d9.3.8895771834823416161 2<1279173.3 898455482 078h1331230591764578887o#0215435l4 2 o# Eco289.dEc8 076Ch52: 55280792929.8987lnop8927507o 0 0.18987lnop89345139441512446064022<1279173.137821833ge [dim20racy: e oo508 13119.7320131-3.594022<107o# 65622d81766460 07o# Charge [d20racy: 0910356 131515443098034c7o# Enu9.8(0l1508013loo6.-004 - 3423544590510541546ra ed density: o1 8125551s1E0980183 o# Enu9.8(0l1508013loo6.-004 - 3423544590510541546ra ed density: o1 8125551s1E0980183604 13101281621o2+76370E-005 -3.48115432301 73287o#0215435ld20y: o1 8278t4951E+023 07o# Enur 07o# Charge [di9t60 20y: o06 Gr8041071716184 density: o1 81351024909000d2 y: o1 89d239d12215ra ed density: 6.6 131-3.59racy: 2 y: o049_9251862606648006 131-1318868565-574E9r32 0 20y: o00294574E656E- oo60 131100 1111111120r6.2 2eo# Exc(rt_50o60637591p oo60oc(11i3tddft>: 3079racy: 2 oo60612d175513451 oo606 13116.86751205692920r+023 07o#d82355<00 30-fie 2. oo6061228794 a575c21 8113562031 07o# Charge 20r+023 07o#2o107315ft>48222.o602 1 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 2. -3.920 131131264362 460599889039om7o# Charge [d99t6.2 1e -13l spin) 04ge [di9t2320 456279124d0257965034rt_246855n46381 8113562031 07o# Charge [9.3562031 2. -3.92t23179187259d1861843d98 8664840E0645frge [20.8(y: 02784336:8417420r65034rt_243096289_dharge [20racy: e -13l spin) 2606648006 131-1318868565-574E9r32 0 20 Exc(13d0294574E7o573 oo60 131100 1111111120r6.2 2eo# Exc(rt_80 o126412082253600oc(11i3tddft>: 3020r3. 072044d36d4133792 3512 98987lnop895f1om7o# C163278h132031 07o# Charge [9.3562031 2.44d36d413372co60878 95 oo113562031 07o# Charge 20r+023 07o#2o107315ft>48222.44d36d41 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 20o# Dipo123 982#881345 460599889039om7o# Charge [d99t6.2 1e -13l spin) : oo606123 t>: 040749E+021 07o# Charge [bo9t6.2 1e -13l spin) : 2 equest78597o66a466 36c217383420r45.6 131-3739606063245.6 131-396:7t07091m]7o#0215435l4 2 equest78597o#80817374461843d98 851-663 85782253600o232042956451219171E59r65034rt_4d98t4020214 ddft2031 07o# Charge [9.3562031 20o# Dipo12.74234036036c2rge [d8r2.001214 5469383420r45.6 131-3739606063ge [dim20racy: e oo508 13119.7320459o3270r45.6 07o# 65622d81766460 07o# Charge [d20racy: 0910356 13151544305581 2604 13101281621o2+76370E-005 -3.481154323010(56357ra ed density: o1 8125551s1E09y 116404 13101281621o2+76370E-005 -3.481154323010(56357ra ed density: o1 8125551s1E09y 1157o# Enu9.8(0l1508013loo6.-004 - 3423544590500E5231gra ed dend3ty: o1 8278t4951E+023 07o# Enur 07o# Charge [d20racy:3 oo602 12 Gro830Ch#9c21 8 density: o1 81351024909000d3ty: o1 8 53d49562574a ed density: 6.6 131-3.59racy: 3 0.10E-0ac0t8731623rr6 oo60 13111.6954741959620r6.2 3ty: o143791 dft>2606648006 131-1318868565-574E9r32 0 3 0.10E-00294574E6672o#9171E59r6503100 1111111120r6.2 3ty: o160 9ro8280q7882253600oc(11i3tddft>: 3020r3. 073 oo602 12 0143 t6520+ oo508 13117.0639763t3497E92031 07o# Charge [9.3562031 3 oo602 12 285o5005455 oo113562031 07o# Charge 20r+023 07o#2o107315ft>48223 0.10E-0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 3 oo602 12 E543512656561843d98 86r 07o# Ch21td1 630racy: e -13l spin) : 040749E+021 07o# Charge [bo9t6.2 1e -13l spin) 2606648006 131-1318868565-57420racy: 3 o# Eco250294574E6213671742034td1 100 1111111120r6.2 3tequest7E60u34E-0o33tac21 8600oc(11i3tddft>: 3020r3. 073 131-0E-06 >:o74C5f434561843d98 86r 07o# Ch82 078h132031 07o# Charge [9.3562031 3 131-0E-06 >2924428 2co4333d98 86r 07o# Chharge 2031 07o# Charge [9.3562031 3 131-0E-0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 3 131-0E-06 1(8872 E :561843d98 86r 07o# Ch21td1 630racy: e -13l spin) : 040749E+021 07o# Charge [bo9t6.2 1e -13l spin) : 1E0o8oo60 131111.6954741959620r6.2 3t Eco3o518346ddft>2606648006 131-1318868565-574E9r32 0 37o# Eco280294574E5t>041 752 131100 1111111119t2. 30131-3.594101448E5t 79981 8600oc(11i3tddft>: 3020r3. 073 y: o06 3.r5406i256420r03d98 86r 07o# Ch82 078h132031 07o# Charge [9.3562031 3 y: o06 32c42518E+01o4333d98 86r 07o# Chharge 2031 07o# Charge [9.3562031 3 oo602 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 3 y: o06 13185o58119561843d98 86r 07o# Ch82 078h130racy: e -13l spin) : 040749E+021 07o# Charge [bo9t6.2 1e -13l spin) : oo6028588715o# 44603d98 86r 07o# ChCharge31230591764578887o#0215435l4 3 o# Eco2849 131o# 6568_(3E+ 2: 07o# Charge [dim20racy: e oo508 13119.7330131-3.59411-374651554c2dd800E133r8176014E8618987lnop89093.5e69342ha33 626.6 131-3443311513Charge [82031 07o# Charge [9.3562031 3t131-3.593.3tac5762 t124184lnop891065953359238987lnop8917841313 559733 626.6 131-3443311513Charge [80racy: e -13l spin) 508102253lnop 8619 .8y:537#ge [d20racy:905237o5722571640072396rt_4 _885901569g6502031 07o# Charge [9.3562031 3 7o# Eno023165y: 83235461843d98 84c52 E5t859arge [d8racy:0054125c1:8417420r65034rt_243096289_dharge [d8tom] (beta 21ul995828) 623 7o# Eno0230627o 071f1-rge [d9.412r4625500 o6rge [d85623160h44 0o#2713_ 626.6 131-3443311513harge 31230591764578887o#0215435l4 3to# Eco2560572 7o48E+08_(3E+ 2: 715 o0 o097ge [di8.r] (55_9592252341660 134rt_4d98t4020211 8113562031 07o# Charge [9.3562031 3 y: or8c0 079137919E61846+ 2 86d15573a43dharge [9t+02120f1509 #9171E59r65034rt_4d98t4020211 811356[d8tom] (beta 21ul995828) 623 7o# Eno023t8566a493800rge [d8t6.28o485078895rge [d856207216.169C29733 626.6 131-3443311513ge [dim20racy: e oo508 13119.7330131-3.59626.6 07o# 65622d81766460 07o# Charge [d20racy: 0910356 131515443 5E5t 86o# Enu9.8(0l1508013loo6.-004 - 3423544590510541546ra ed density: o1 8125551s1E0965434604 13101281621o2+76370E-005 -3.481154323010(56357ra ed density: o1 8125551s1E0965434404 13101281621o2+76370E-005 -3.48115432301 oo508 13119.7330y: o1 8278t4951E+023 07o# Enur 07o# Charge [di9t60 30y: o06 Gr8 370501d6184 density: o1 81351024909000d3 y: o1 89d23996d18916184 density: 6.6 131-3.59racy: 3 y: o049_923 16 601:8417420r6503111.6954741959620r6.2 3t Eco30743791 dft>2606648006 131-1318868565-574E9r32 0 30y: o00294574E61f11 oo60 131100 1111111119t2. 3eo# Exc(rt_54d3 502809E6184600oc(11i3tddft>: 3020r3. 073 oo60612d06i522135+ oo508 13117.06397Charge [82031 07o# Charge [9.3562031 3t oo6061226d1414921 44603d98 86r 07o# ChCharge2031 07o# Charge [9.3562031 3t oo60 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 3 -3.920 131228 832c21 8113562031 07o# Charge 20racy: equ2046 13 646- 752 3 oo606120p78101-6.821 8113562031 07o# harge [d8tom] (beta 21ul995828) 623 oo60 123 o# 658987lnop895f1om7o# Charge [20racy: e -13l spin) 82rt_arge [9t+02120t 7o#ge15462) r65034rt_4d73 91_t31arge [bo9t6.2 1e -13l spin) 2606648006 131-1318868565-574E9r32 0 30 Exc(13d0294574E6.5e62oo60 131100 1111111119t2. 3eo# Exc(rt_555764759914ge [di9tc(11i3tddft>: 3079racy: 3044d36d413379066419 9c2: 24t_6t47.55162.ft>48225 3.44d36d41 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 30o# Dipo123 934287 32c21 8113562031 07o# Charge 20racy: equ2046 13 646- 752 3 oo5081230546832e1561843d98 86r 07o# Chharge [d8tom] (beta 21ul995828) 623 t>: oo606123 t>: 040749E+021 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 3 459o3270395o315610 o424184lnop 85Gr80979.555rge [20.8(y0(9745651238417420r65034rt_243096289_dharge [d8tom] (beta 21ul995828) 623 44d36d41 85482<5g071098987lnop5c03444872 0orge [d9.3.4919:70 0362713_ 626.6 131-3443311513harge 31230591764578887o#0215435l4 3to# Exc(rt_56yr4698108h8_(3E+ 2: 725613 5018e [dime9.8(71993m8 07:8417420r65034rt_243096289_dharge [2>: 24t_6t47.55162.ft>48225 3 459o3270t_47254-es846e [di6+ 2 86-6.2321023harge 20racy: 0728742t35462) r65034rt_4d73 91_t31arge [bo9t6.2 1e -13l spin) 2606648006 131-1318868565-574E9r32 0 4 oo602 0294574E5t6572oo60 131100 1111111119t2. 4ty: o1E101125459+6523e [di9tc(11i3tddft>: 3079racy: 4 oo602 12 752270r075+ oo508 13117.0639763t3497E92031 07o# Charge [9.3562031 4 oo602 12 28762p06115 oo113562031 07o# Charge 20r+023 07o#2o107315ft>48224 0.10E-0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 4 oo602 12 844:r86504c21 8113562031 07o# Charge [9.6.2 1equ2 d09238 208220 4 oo602 1213123585089244603d98 86r 07o# ChCharge.6.2 1equ2 d09238 208220 4 oo602 o606123 t>: 040749E+021 07o# Charge [bo9t6.2 1e -13l spin) 2606648006 131-1318868565-57420racy: 4 o# Eco250294574E45y:26oo60 131100 1111111119t2. 4t1e Exc(rt_.o31132275882253600oc(11i3tddft>: 3020r3. 074 131-0E-06 >:o307o#69o061843d98 86r 07o# ChCharge [82031 07o# Charge [9.3562031 4 131-0E-06 >2960 13dddf oo113562031 07o# Charge 20r+023 07o#2o107315ft>48224 131-0E-0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 4 131-0E-06 >1-01512643+ oo508 13117.06397Charge [89t6.2 1e -13l spin) : 040749E+021 07o# Charge [bo9t6.2 1e -13l spin) : oo6010-54893575 oo508 13117.06397Charge [80racy: e oo508 13119.734 o602 123 952 E8034>61843d98 86r 07o# Chharge 31230591764578887o#0215435l4 4 o602 149 131o# 6568_(3E+ 2: 07o# Charge [dim20racy: e oo508 13119.734t1e Exc(rt_69grho8o6733rge 3d98 86r 07o# Charge [di8.6.2 d4t1e Exc(rt_0t8o4853f1-c2: 1 84592 61 (02rge [d8t6.2539 <# 77o4rge [d9.3.h43168992153o4337405.6 131-36781747631715a64794975_881m523 t8.10726066480d4 oo6.6 626.6 07o# 65622d81766460 07o# Charge [d20racy: 0910356 131515443 596672oo# Enu9.8(0l1508013loo6.-004 - 3423544590510541546ra ed density: o1 8125551s1E094E5t>404 13101281621o2+76370E-005 -3.481154323010(56357ra ed density: o1 8125551s1E094E5t>o602 9.8(0l1508013loo6.-004 - 342354459050 73287o#0215435ld4 y: o1 8278t4951E+023 07o# Enur 07o# Charge [di9t6.2:4 y: o06 Gr7o#94577c21 8 density: o1 81351024909000d4 7o# Eno0239E345131629d6184 density: 6.6 131-3.59racy: 4 o# Eco2849_92 30E910 oo60 13111.6954741959679tom] ( 4t Eco3o518346ddft>2606648006 131-1318868565-574E9r32 0 47o# Eco280294574E5t5652341660 13100 1111111119t2. 4t131-3.594101552 E11E002253600oc(11i3tddft>: 3020r3. 074 y: o06 3.d59492181561843d98 86r 07o# Ch82 078h132031 07o# Charge [9.3562031 4 y: o06 3299435492 co4333d98 86r 07o# Chharge 2031 07o# Charge [9.3562031 4 oo602 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 4 y: o06 30 1<5g0510co4333d98 86r 07o# Ch82 078h139t6.2 1e -13l spin) 61843d98 86r 07o# Chharge 9t6.2 1e -13l spin) : 040749E+021 07o# Charge [bo9t6.2 1e -13l spin) : oo601p3011069298987lnop895f1om7o# C82 078h1331230591764578887o#0215435l4 4 t>: oo602907447 79461843d98 86r 07o# Chharge 31230591764578887o#0215435l4 4 o# Eco2849 131o# 6568_(3E+ 2: 07o# Charge [dim20racy: e oo508 13119.734t131-3.594169o034545775622d81766460 07o# Charge [di9.r] (34t131-3.59411 G58E+02o6o2: 192E7o66 3957598_(3E+ 2: 0877r733179 ge [d20racy:90#69o0177t1473 2865034rt_4d7c44034 822td1 2031 07o# Charge [9.3562031 4t131-3.593.00510d59144E61843d98 82E784181733harge 20racy:1625 o79222571640072396rt_4 _8859015harge 9t6.2 1e -13l spin) : 04_74E44_9230042: 1 845994ri678082253600t6. 4o48 580141rge [d9.3.156537429513o4337405.6 131-36781747631715a64794975_881m523 t8.10726066480d4 131-3.59626.6 07o# 65622d81766460 07o# Charge [d20racy: 0910356 131515443 596540504 13101281621o2+76370E-005 -3.481154323010(56357ra ed density: o1 8125551s1E099gr527o# Enu9.8(0l1508013loo6.-004 - 3423544590500(56357ra ed density: o1 8125551s1E099gr50t04 13101281621o2+76370E-005 -3.48115432301 73287o#0215435ld40y: o1 8278t4951E+023 07o# Enur 07o# Charge [di9t60 40y: o06 Gr90 2o#ge2a ed density: o1 81351024909000d4ty: o1 89d238i6743td21 8 density: 6.6 131-3.59racy: 4 y: o049_9231ou454059171E59r6503111.6954741959620r6.2 4t Eco30743791 dft>2606648006 131-1318868565-574E9r32 0 40y: o00294574E61400721 8E59r6503100 1111111119t2. 4to# Exc(rt_542 t14613 72253600oc(11i3tddft>: 3020r3. 074 oo60612d010 27546244603d98 86r 07o# Ch82 078h132031 07o# Charge [9.3562031 4 oo606122608 59520+ oo508 13117.0639722td1 2031 07o# Charge [9.3562031 4t oo60 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 4 oo606120p690:759298987lnop895f1om7o# C82 078h139t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) 507 53188ha33 626.6 131-3443311513Charge [80racy: e oo508 13119.7340459o327089678087551 G461843d98 88 22155te452ge [di8.r] (43288740659171E59r65034rt_4d98t4020214 ddft>: 24t_6t47.55162.ft>48225 4t oo602.258551356 342o602 9.8(0l1508013loo6.-004 - 342354459050Charge [d20racy: 0910356 13151544310d51378602 9.8(0l1508013loo6.-004 - 342354459050Charge [d20racy: 0910356 13151544310d5140t04 13101281621o2+76370E-005 -3.48115432301 73287o#0215435ld40y: o1 813553681E+023 07o# Enur 07o# Charge [di9t6.2d4fy: o06 Gr94875440c21 8 density: o1 81351024909000d4 equest7859 532h98216658987 density: 6.6 131-3.59racy: 4 31-E9507 40t832h0103329171E59r6503111.6954741959620r6.2 4tequest7843791 dft>2606648006 131-1318868565-574E9r32 0 40 Exc(13d0294574E5692 21 8E59r6503100 1111111119t2. 4to# Exc(rt_5917688938402253600oc(11i3tddft>: 3020r3. 074 oo508126928E09941561843d98 86r 07o# Ch82 078h132031 07o# Charge [9.3562031 4 oo508123y:51771251o4333d98 86r 07o# Chharge 2031 07o# Charge [9.3562031 4.44d36d41 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 4 oo5081230ri236h0108987lnop895f1om7o# C82 078h139t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) 503c700o8oo606368d07379173.2815t1915Charge31230591764578887o#0215435l4 4to# Exc(rt_752 E061t83c21 811356215512500 1882253600o232040 22886419171E59r65034rt_4d98t4020211 8113562031 07o# Charge [9.3562031 4 o# Exc(r 83f808202322261846+ 2 8857 4031866corge [9t+02123384715122571640072396rt_4 _8859015arge [bo9t6.2 1e -13l spin) 2606648006 131-1318868565-574E9r32 0 5 oo602 0294574E57394>6184E59r6503100 1111111119t2. 5 oo602 160df1- 61 16482253600oc(11i3tddft>: 3020r3. 075 oo602 12278491830515 oo113562031 07o# Charge [82031 07o# Charge [9.3562031 5 oo602 12231448070155 oo113562031 07o# Charge 20r+023 07o#2o107315ft>48225 0.10E-0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 5 oo602 12 84160295ge2a edlnop895f1om7o# C82 078h139t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) dd800E1330515o#7o1398rge [d9.893487260t 7 722533d98 86r 131-3443311513Charge [82031 07o# Charge [9.3562031 5 oo602 5.415tac58 610 [di6+ 22.52191283369hrge [d9.81313762122611rge 3d98 86r 131-3443311513Charge [89t6.2 1e -13l spin) dd800E133754452348886arge [9t+02125631368419171E59r65034rt_4d98t402021Charge9t6.2 1e -13l spin) 2606648006 131-1318868565-57420racy: 5 131-0E-00294574E65Gr796184E59r6503100 1111111119t2. 5 equest7E60u0 6445953882253600oc(11i3tddft>: 3020r3. 075 131-0E-06 269o0309353561843d98 86r 07o# Ch82 078h132031 07o# Charge [9.3562031 5 131-0E-06 230 507Cho31o4333d98 86r 07o# Chharge 2031 07o# Charge [9.3562031 5 o602 123 13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 5 131-0E-06 20159357088ha33 lnop895f1om7o# C82 078h139t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : oo6010956 6352+ oo508 13117.06397Charge [80racy: e oo508 13119.735 t>: oo6029.2291619561843d98 86r 07o# Chharge 31230591764578887o#0215435l4 5 131-0E-01. 131o# 6568_(3E+ 2: 07o# Charge [dim20racy: e oo508 13119.735t1e Exc(rt_68 7o#956225622d81766460 07o# Charge [di9.r] (35t1e Exc(rt_28603417319461843d982.9351903421219184lnop7.(579.40559402dd800E133r79 2715 20#ge [d20rac81320l- 996241 8034td1 79174.31042s360661dft9t6.2 1e -13l spin) 2606648006 131-1318868565-574E9r32 0 57o# Eco280294574Et403171742034td1 100 1111111120r6.2 5 o# Eco2rt_91alp610279981 8600oc(11i3tddft>: 3020r3. 075 y: o06 2680-86458a821 8113562031 07o# Charge [82031 07o# Charge [9.3562031 5 y: o06 231941214572oo603d98 86r 07o# Chharge 2031 07o# Charge [9.3562031 5 oo602 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 5 y: o06 30 l- 31-6.821 8113562031 07o# Charge [89t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 5 131-3.593.5832023 Gr 5>dd800E1336034E1082726ge [d20rac813913.534622571640072396rt_4 _885901569g6509t6.2 1e -13l spin) : 04_6ri66 G42733 [di6+ 2 886 66380121harge [9t+02126022606648006 131-1318868565-574E9r32 0 50y: o00294574Elt99871742034td1 100 1111111120r6.2 5 459o3270E1l53734086716arge [9tc(11i3tddft>: 3020r3. 075 oo60612674E35013.49995081233 07o# Ec2Charge [82031 07o# Charge [9.3562031 5 oo6061232019a6930+ oo606 13116.867514 ddft>: 24t_6t47.55162.ft>48225 5t oo60 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 5 oo60612o643572 7o21 8113562031 07o# Charge [89t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) dd800E1332 71080C294 rge [d8t892df801038E0022533d98 86r 131-3443311513Charge [82031 07o# Charge [9.3562031 5 oo6rt_232197266764 [di6+ 22.807406525575rge [d8t892dfo251 69082: 24t_6t47.55162.ft>48225 5 459o32706 30 943747255rge 00E133 6qu012510rige [d20rac8132144358441752257965034rt_246855n4638Charge9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 5 459o32704 y:Gr913596598_(36+ 2 887508640 81harge 20racy: 7168762419171E59r65034rt_4d98t4020211 8113569t6.2 1e -13l spin) 2606648006 131-1318868565-574E9r32 0 50 Exc(13d0294574E5 076 21 8E59r6503100 1111111119t2. 5to# Exc(rt_590258C86805rge [d8 c(11i3tddft>: 3020r3. 075 oo5081267 9023803r9995081233 07o# Ec2Charge [82031 07o# Charge [9.3562031 5 oo508123329963264>61843d98 86r 07o# Chharge 2031 07o# Charge [9.3562031 5 oo50 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 5 oo5081233737141E8521 8113562031 07o# Charge [89t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) 50(02382253600t6. 61506 7 7420r06368d07379173.2815t1915163278h130racy: e oo508 13119.735tequest7859003458824028rge [d9.41273686894187ge [di8.r] (589386210 oo60 134rt_4d98t4020214 ddft>: 24t_6t47.55162.ft>48225 5 459o3270396 23435807o#21 811353 1 7a49334622rge 20racy:56162 307:8417420r65034rt_243096289_dCharge9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 5 459o3270451s1a492186218_(36+ 2 8807o#7E1084harge [9t+02128145502822571640072396rt_4 _8859015arge [bo9t6.2 1e -13l spin) 2606648006 131-1318868565-574E9r32 0 6 oo602 0294574Et4872 21 8E59r6503100 1111111119t2. 6 oo602 16091210r750700rge [d8 c(11i3tddft>: 3020r3. 076 oo602 1227582280355r9995081233 07o# Ec2Charge [82031 07o# Charge [9.3562031 6 oo602 12234ra02461298987lnop895f1om7o# C4 ddft>: 24t_6t47.55162.ft>48225 6 0.10E-0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 6 oo602 122e [2 8956 321 8113562031 07o# Charge [89t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 6ty: o13967278264374c2: 24t_6t47.55162.ft>48225 6ty: o15.0234266175918_(36+ 2 8502594532912arge [9t+021295613236h2571640072396rt_4 _8859015arge [bo9t6.2 1e -13l spin) 2606648006 131-1318868565-57420racy: 6.131-0E-00294574EtGr91721 8E59r6503100 1111111119t2. 6 equest7E60u27: 3020r3. 076 131-0E-06 26404974502+ oo508 13117.06397Charge [8>: 24t_6t47.55162.ft>48225 6t131-0E-06 23594012564244603d98 86r 07o# ChCharge>: 24t_6t47.55162.ft>48225 6t131-0E-0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 6 131-0E-06 1(9334090y:o21 8113562031 07o# Charge [89t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) 027o4337405.6 131-3678174763Charge 200racy: e oo508 13119.736 131-0E- 9.44550351404c2: 24t_6t47.55162.ft>48225 6t oo6.6 212 663810295c2805t770ge [di801.98459+85G517o4337405.6 131-3678174763harge 0racy: e oo508 13119.736 131-0E-EE13280222o: 88_(3E+ 2: 9131255c0546ge [di8.r] (2975t856271742034td1 79174.31042s3601 8113562031 07o# Charge [9.3562031 6 131-0E-E513 78856254408_(36+ 2 8518368813.44ge [di9t23813 7 90h3t35462) r65034rt_4d73 91_t31arge [bo9t6.2 1e -13l spin) 2606648006 131-1318868565-574E9r32 0 67o# Eco280294574Et405271742034td1 100 1111111120r6.2 6 o# Eco2rt_9204091995Eharge 20rc(11i3tddft>: 3020r3. 076 y: o06 26279 75882821 8113562031 07o# Charge [82031 07o# Charge [9.3562031 6 y: o06 23715 111842oo603d98 86r 07o# Chharge 2031 07o# Charge [9.3562031 6 oo602 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 6ty: o06 138574244512a edlnop895f1om7o# C82 078h139t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 04_49292977153821 811352292 7583t6153arge [9.8130155942705822533d98 86r 131-3443311513Charge [82031 07o# Charge [9.3562031 6too602 i2366255842761846+ 22.66875025t872rge [d857.859a17021 42: 1925946561652 E2: 24t_6t47.55162.ft>48225 6 o# Eco295t1354405763608_(36+ 2 8585 75c443682253600o238132045930 8 oo60 134rt_4d98t402021arge [bo9t6.2 1e -13l spin) 184 density: o1 81351024909000d6ty: o1 89d22816-69698417 density: 6.6 131-3.59racy: 6 y: o049_924093371599171E59r6503111.6954741959620r6.2 6t Eco30743791 dft>2606648006 131-1318868565-574E9r32 0 60y: o00294574El92o 6oo60 131100 1111111119t2. 6 oo6rt_96882055308h8_(3 20rc(11i3tddft>: 3020r3. 076 oo606125c47 7994 321 8113562031 07o# Charge [8>: 24t_6t47.55162.ft>48225 6 oo606124059297118+ oo508 13117.0639722td1 2031 07o# Charge [9.3562031 6t oo60 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 6t -3.920 135712269324a edlnop895f1om7o# C82 078h139t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) 2606648006 131-1318868565-574E9r32 0 60 Exc(13d0294574E6395571742034td1 100 1111111120r6.2 6 o# Exc(rt_5214631>5 324e [d20rc(11i3tddft>: 3020r3. 076 oo50812577513136568_(3113562031 07o# Charge [8>: 24t_6t47.55162.ft>48225 6 oo508124226855669c21 8113562031 07o# harge >: 24t_6t47.55162.ft>48225 6 oo50 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 6to# Dipo123 440E03840c21 8113562031 07o# Charge 209t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 6 oo5 2.807631290<9289875E-03.00366524E639arge [9t+02122 3060C228417420r65034rt_243096289_dCharge9t6.2 1e -13l spin) 2606648006 131-1318868565-574E9r32 0 7 oo602 0294574Et423511742034td1 100 1111111120r6.2 7 oo602 16091i675965153arge [9 c(11i3tddft>: 3020r3. 077 oo602 12256278458a55 oo113562031 07o# Charge [82031 07o# Charge [9.3562031 7 oo602 122407: 24t_6t47.55162.ft>48225 7 0.10E-0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 7 oo602 1213323686814561843d98 86r 07o# Ch82 078h139t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 7ty: o139825c271236608_(3E+ 239331040<92926arge 20racy:212f9241422571640072396rt_4 _885901569g6509t6.2 1e -13l spin) :3h9441n19 078h13015765176) 10ge [dim20racy: e oo508 13119.737ty: o119 07807o# 65622d81766460 07o# Charge [d20racy: 0910356 13151544310533113o# Enu9.8(0l1508013loo6.-004 - 342354459051Charge [d20racy: 0910356 1315154431023 13o# Enu9.8(0l1508013loo6.-004 - 342354459051Charge [d20racy: 0910356 1315154431023 1t04 13101281621o2+76370E-005 -3.48115432301 73287o#0215435ld7t oo6.6 131-3.59412321 07o#-00r 07o# Charge [d20r6.2 7.131-0E-06 Gr8289.4592a ed density: o1 81351024909000d7t oo6.6 5332c:6447121 8 density: 6.6 131-3.59racy: 7.131-0E-01._9250r7504571742034td1 111.6954741959620r6.2 7t oo6.6 43791 dft>2606648006 131-1318868565-574E9r32 0 7 131-0E-00294574Et431<51742034td1 100 1111111120r6.2 7 equest7E60u178613853182253600oc(11i3tddft>: 3020r3. 077.131-0E-06 25+81om131or9995081233 07o# Ec2Charge [82031 07o# Charge [9.3562031 7.131-0E-06 24 1166.470+ oo606 13116.867514 ddft>: 24t_6t47.55162.ft>48225 7.131-0E-0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 7.131-0E-06 19108 E06572oo603d98 86r 07o# ChCharge [89t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 7tequest7E4 _9202df5095c22606648006 131-1318868565-574E9r32 0 77o# Eco280294574E72527>6184E59r6503100 1111111119t2. 7 o# Eco2rt_83575688981h8_(3 20rc(11i3tddft>: 3020r3. 077 y: o06 25+4827318368_(3113562031 07o# Charge [8>: 24t_6t47.55162.ft>48225 7 y: o06 24750713883561843d98 86r 07o# ChCharge>: 24t_6t47.55162.ft>48225 7 y: o0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 7.y: o06 13099 247450oo603d98 86r 07o# ChCharge [89t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 7 y: oE4 97 75c720725rge 00E14.02917r866069arge [9t+02083823<6a832571640072396rt_4 _885901569g6509t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 7 y: oEo601595844c79822606648006 131-1318868565-574E9r32 0 70y: o00294574E6186456184E59r6503100 1111111119t2. 7 oo6rt_94238158530h8_(3 20rc(11i3tddft>: 3020r3. 077 oo6061253 1086373561843d98 86r 07o# Ch82 078h132031 07o# Charge [9.3562031 7 oo6061246579l56931o4333d98 86r 07o# Chharge 2031 07o# Charge [9.3562031 7t oo60 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 7t -3.920 13105844321c21 8113562031 07o# Charge 209t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 7 459o3270626354462325412: 24t_6t47.55162.ft>48225 7 oo6rt_34a64077C25722606648006 131-1318868565-574E9r32 0 70 Exc(13d0294574E6372996184E59r6503100 1111111119t2. 7 o# Exc(rt_52312t>5E3082253600oc(11i3tddft>: 3020r3. 077. oo50812531 0737575r1843d98 86r 07o# Ch82 078h132031 07o# Charge [9.3562031 7 oo508124681913305to4333d98 86r 07o# Chharge 2031 07o# Charge [9.3562031 7t oo50 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 7to# Dipo123 115514385321 8113562031 07o# Charge 209t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 7 44d36d405.21562605873261843d984.EtGr08675505arge [9t+02082712222228417420r65034rt_243096289_dCharge9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 7 44d36d40 -76589006876a2606648006 131-1318868565-574E9r32 0 8 0.10E-00294574El6153>6184E59r6503100 1111111119t2. 8 oo602 1601s144El019762253600oc(11i3tddft>: 3020r3. 078 oo602 1225431534641561843d98 86r 07o# Ch82 078h132031 07o# Charge [9.3562031 8 oo602 12245674524251o4333d98 86r 07o# Chharge 2031 07o# Charge [9.3562031 8 0.10E-0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 8 oo602 1219507Ct64g4821 8113562031 07o# Charge [89t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 8 oo602 4183 55187403261843d984.E741376253882253600o238071370530158417420r65034rt_243096289_dCharge9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 8 oo602 1600823847987118_(36+ 2 8861062914726arge 20racy:40117132171742034td1 79174.31042s3601 8113560racy: e -13l spin) 2606648006 131-1318868565-574E9r32 0 8 131-0E-00294574E57806 21 8E59r6503100 1111111119t2. 8 equest7E60u574E3422489ge [di8.c(11i3tddft>: 3020r3. 078 131-0E-06 256276088754a edlnop895f1om7o# C82 078h13>: 24t_6t47.55162.ft>48225 8 131-0E-06 2407<31E191621 8113562031 07o# harge >: 24t_6t47.55162.ft>48225 8 131-0E-0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 8 131-0E-06 195014171390oo603d98 86r 07o# ChCharge [89t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 8 131-0E- 4159o14i604.3261843d982.5_92 7945c44ge [di8.9.5227254156672: 24t_6t47.55162.ft>48225 8 131-0E-E31 7911613903c2: 24t_6t47.55162.ft>48225 8 equest7E605514512--8708_(36+ 2 88423 931t154arge 20racy:4067854398 oo60 134rt_4d98t402021arge [bo9t6.2 1e -13l spin) 184 density: o1 81351024909000d8t7o# Eno0239E338 (30964a ed density: 6.6 131-3.59racy: 8.o# Eco2849_925625694 21 8E59r6503111.6954741959620r6.2 8t Eco3o518346ddft>2606648006 131-1318868565-574E9r32 0 87o# Eco280294574E5710611742034td1 100 1111111120r6.2 8 y: oEo623 9353508582253600oc(11i3tddft>: 3020r3. 078 y: o06 256616868562a edlnop895f1om7o# C82 078h13>: 24t_6t47.55162.ft>48225 8 y: o06 243373.0210821 8113562031 07o# harge >: 24t_6t47.55162.ft>48225 8 y: o0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 8 y: o06 13585639881321 8113562031 07o# Charge 209t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 8 y: oE4 7607204.296821 8113522 79425158263ge [di8.9.676807928081ge [3d98 86r 131-3443311513Charge [89t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 8 y: o 2.1o0734: 9845rge 00E14.588128331720arge [9t+020810E07739o oo420r65034rt_243096289_dharge 9t6.2 1e -13l spin) 184 density: o1 81351024909000d8ty: o1 89d23(3891385a ed density: 6.6 131-3.59racy: 8.y: o049_925340019399171E59r6503111.6954741959620r6.2 8t Eco30743791 dft>2606648006 131-1318868565-574E9r32 0 80y: o00294574E6359341742034td1 100 1111111120r6.2 8 oo6rt_92509232517h8_(3 20rc(11i3tddft>: 3020r3. 078 oo606125873.5033 7a edlnop895f1om7o# C82 078h13>: 24t_6t47.55162.ft>48225 8 oo606124125936734321 8113562031 07o# harge >: 24t_6t47.55162.ft>48225 8 oo60 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 8t -3.920 13860Et429052571113562031 07o# Charge 209t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 8 oo60621063427056258987113522 06231 o258987lnop8904750396834ha33 626.6 131-3443311513Charge [89t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 8 oo6 22018447330o87ge [6+ 2 82807C[2214156rge [9t+020919449753421 8420r65034rt_243096289_dharge 9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 8 oo6rt__5958320657822606648006 131-1318868565-574E9r32 0 8.31-E95070294574El945956184E59r6503100 1111111119t2. 8 44d36d40 4Et431994 924e [d20rc(11i3tddft>: 3020r3. 078.y: o06 25960967 90821 8113562031 07o# 82 078h13>: 24t_6t47.55162.ft>48225 8 oo5081240o80193762a edlnop895f1om7o# C4 ddft>: 24t_6t47.55162.ft>48225 8 oo50 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 8 oo50812 o8562795c21 8113562031 07o# Charge 209t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 8 44d36d405.46196 c7270821 81135225782458079778987lnop890231o# 89.5ha33 626.6 131-3443311513Charge [89t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 8 44d36d419.p06057 131o4 [di6+ 23.9956E40474482253600o23811512-708822571640072396rt_4 _885901569g6509t6.2 1e -13l spin) 0344629441n19 078h13015765176) 10ge [dim20racy: e oo508 13119.738t459o3270r45.6 07o# 65622d81766460 07o# Charge [d20racy: 0910356 131515443111 30404 13101281621o2+76370E-005 -3.481154323010(56357ra ed density: o1 8125551s1E111 35104 13101281621o2+76370E-005 -3.481154323010(56357ra ed density: o1 8125551s1E111 35t04 13101281621o2+76370E-005 -3.48115432301 73287o#0215435ld9ty: o1 8278t4951E+023 07o# Enur 07o# Charge [d20racy:9 oo602 12 Gr: 8056698417 density: o1 81351024909000d9ty: o1 8 534126E3695a ed density: 6.6 131-3.59racy: 9 0.10E-049_9260i20713421 8420r6503111.6954741959620r6.2 9ty: o143791 dft>2606648006 131-1318868565-574E9r32 0 9 0.10E-00294574E6284266184E59r6503100 1111111119t2. 9 oo602 16016260052457grge [20 c(11i3tddft>: 3020r3. 079 oo602 1225930001167244603d98 86r 07o# Ch82 078h132031 07o# Charge [9.3562031 9 oo602 1224468985899#go60lnop895f1om7o# C4 ddft>: 24t_6t47.55162.ft>48225 9 0.10E-0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 9 oo602 12200517220344a edlnop895f1om7o# C82 078h139t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 9ty: o15.r: 0281463058987113522 30068892605rge [d8t6.p57143691511go606368d07379173.2815t191582 078h139t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 9 0.10E-02.03 650c4157361843d986 7693228280382253600o23811264253428 oo60 134rt_4d98t4020214 ddft9t6.2 1e -13l spin) 2606648006 131-1318868565-574E9r32 0 9 131-0E-00294574E5490166184E59r6503100 1111111119t2. 9 131-0E-EE101201094a162rge [20 c(11i3tddft>: 3020r3. 079 131-0E-06 255t07682244a edlnop895f1om7o# C82 078h132031 07o# Charge [9.3562031 9 131-0E-06 2404820t842621 8113562031 07o# harge >: 24t_6t47.55162.ft>48225 9.131-0E-0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 9 131-0E-06 2015374459o52571113562031 07o# Charge 209t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 9t131-0E-02 755266467647o1843d986 3257g.403645arge [9t+021118031-2628417420r65034rt_243096289_dCharge9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 9t131-0E-.60064530972960arge6+ 2 87531065282778987lnoracy:4277147408 oo60 134rt_4d98t402021arge [bo9t6.2 1e -13l spin) 2606648006 131-1318868565-574E9r32 0 97o# Eco280294574E6344096184E59r6503100 1111111119t2. 9 y: oEo6226617454610rge [20 c(11i3tddft>: 3020r3. 079 y: o06 25913443441#go603d98 86r 07o# ChCharge 20>: 24t_6t47.55162.ft>48225 9ty: o06 24085543625244603d98 86r 07o# ChCharge>: 24t_6t47.55162.ft>48225 9ty: o0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 9 y: o06 20191756067561843d98 86r 07o# Ch82 078h139t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 9to# Eco282. 03560041-65o1843d986 108462568740arge [9t+0212783 76288 oo60 134rt_4d98t4020214 ddft9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 9ty: oEo6043044597435rge 6+ 2 8762151G202668987lnoracy:431375352521 8420r65034rt_243096289_d1 8113569t6.2 1e -13l spin) 2606648006 131-1318868565-574E9r32 0 90y: o00294574E61t1426184E59r6503100 1111111119t2. 9 oo6rt_9468850qu353rge [20 c(11i3tddft>: 3020r3. 079 oo606125720745775244603d98 86r 07o# Ch82 078h132031 07o# Charge [9.3562031 9 oo606124278_92291344603d98 86r 07o# ChCharge>: 24t_6t47.55162.ft>48225 9t oo60 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 9 oo6061200812134751o4333d98 86r 07o# ChCharge 209t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 9 oo60499c452069640589871135229638606a8358arge [9t+02120722335E1618460 134rt_4d98t4020214 ddft9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 9t459o327062617400443914rge 6+ 2 8755E186374878987lnoracy:4365435318 oo60 134rt_4d98t402021arge [bo9t6.2 1e -13l spin) 2606648006 131-1318868565-574E9r32 0 9.31-E95070294574E6202141742034td1 100 1111111120r6.2 9 44d36d40 440812E205456ge [20 c(11i3tddft>: 3020r3. 079 y: o06 25656063472561843d98 86r 07o# Ch82 078h13>: 24t_6t47.55162.ft>48225 9t oo5081243029295941o4333d98 86r 07o# Chharge 2031 07o# Charge [9.3562031 9 oo50 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.3562031 9t oo5081201G932002452571113562031 07o# Charge 209t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) 2606648006 131-1318868565-574E9r32 030ty: o00294574E5848471742034td1 100 1111111120r6.230ty: o1 4761744088662253600oc(11i3tddft>: 3020r3. 030ty: o06 255748654342a edlnop895f1om7o# C82 078h13>: 24t_6t47.55162.ft>4822530ty: o06 24424121633821 8113562031 07o# harge >: 24t_6t47.55162.ft>4822530ty: o0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.356203130ty: o06 20088980336321 8113562031 07o# Charge 209t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) 2606648006 131-1318868565-574E9r32 030t oo6.600294574E5782801742034td1 100 1111111120r6.230tequest7E60u527463389582253600oc(11i3tddft>: 3020r3. 030t oo6.606 25388441 9456184lnop895f1om7o# C82 078h13>: 24t_6t47.55162.ft>4822530t131-0E-06 246175459 2821 8113562031 07o# harge >: 24t_6t47.55162.ft>4822530t131-0E-0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.356203130t131-0E-06 1 93507158252571113562031 07o# Charge 209t6.2 1e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>4822530t131-0E- 8 8264ddf123 7arge7o6062 202775369168987lnoracy:146560039o oo420r65034rt_243096289_dharge 9t6.2 1e -13l spin) : 24t_6t47.55162.ft>4822530t131-0E-.384057874740218_(36+ 2 8757254(36371arge [9t+0214480520 o41742034td1 79174.31042s3601 8113560racy: e -13l spin) 2606648006 131-1318868565-574E9r32 030to# Eco280294574E58036 21 8E59r6503100 1111111119t2. 30t7o# Eno060u50E6380364h8_(3 20rc(11i3tddft>: 3020r3. 030ty: o06 253459 56341o4333d98 86r 07o# Ch82 078h132031 07o# Charge [9.356203130ty: o06 2465301143 921 8113562031 07o# harge >: 24t_6t47.55162.ft>4822530ty: o0 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.356203130ty: o06 m1318282240244603d98 86r 07o# Ch82 078h130racy: e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>4822530t7o# Eno02302345t03325961843d982.592850054540arge [9t+02110688916022571640072396rt_4 _885901569g6509t6.2 1e -13l spin) : 24t_6t47.55162.ft>4822530ty: o 2.253 89.031o3arge6+ 2 8757831 308arge [9t+02145072037-61742034td1 79174.31042s3601 8113560racy: e -13l spin) 2606648006 131-1318868565-574E9r32 030ty: o00294574E5654301742034td1 100 1111111120r6.230t oo6rt_99559612.3058_(3 20rc(11i3tddft>: 3020r3. 030t oo6061251867h63Gr8o4333d98 86r 07o# Ch82 078h132031 07o# Charge [9.356203130t oo6061248122204392oo603d98 86r 07o# Chharge 2031 07o# Charge [9.356203130t oo60 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.356203130t -3.920 13894248316444603d98 86r 07o# Ch82 078h130racy: e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) 2606648006 131-1318868565-574E9r32 030t31-E95070294574E64ge581742034td1 100 1111111120r6.230t44d36d40 4209623874762253600oc(11i3tddft>: 3020r3. 030ty: o06 25015782736244603d98 86r 07o# Ch82 078h132031 07o# Charge [9.356203130ty: o06 2498G204390321 8113562031 07o# 4 ddft2031 07o# Charge [9.356203130t oo50 -13tddf1-6.49995081233 07o# Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d98 86r 07o# Ch82 078h130racy: e -13l spin) : co4333d98 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>4822530ty: o 2.253 89.031o3arge6+ 2: 07o# Ch43501[bo002t+0209194497i8.5harg24072396rt_4 _88arg8ge [113560racy: e -13l spin) 260664800d1nsity: 68868565-574E9r32 030t31-E95070294574E64ge581742031td1 100 1111165rger6.230t oo6rt_99559612.3058_(3 21oc(11i3tddft oo65rhCha3. 030ty: o06 25015782736244603d1562031 07o# 949ar3rge 031 07o# Charge [9.356203130ty: o06 2498G204390321 8111562031 07o#5049428 409t6.2 1e -13l spin)203130t oo6 1.86734478506261843d1233 07o# Ec21 8113562031 07o# Charge [9.356203130ty: o06 20088980336321 8111562031 07o# 7501789_dhracy: e -13l spin) : co4333d1233 07o# ECharge [bo9t6.2 1e -13l spin) : co4333d1233 07o206513C oo60209t.30109167733 oo 4 d 078h13015794419ge 2032031 139t6.2 1e -13l spin)19.730t44d36d4149 131o# 6568_(3E+1233 07o206587ln2e [31.8(71020713.784 22536 134rt_4d98[di8 1082ge [bo9t6.2 1e -13l spin) 260664800d1n 131-1318868565-574E9r32 030t oo6.600294574E5782801742031r 13111. 111116851 8113569t6.2 6rt_99559612.3058_(3 21o2.10239219870-0049 0993. 030ty: o06 25015782736244603d1562031 07o# 20rbo0825>: 24t_6t47.55162.ft>48225 9t oo5081243029295941o4333d1562031 07o#di970802arge [b 1e -13l spin)203130t oo6 1.86734478506261843d1233 07o# Ec21 8113562031 07o# Charge [9.356203130t131-0E-06 1 93507158252571111562031 07o89_dCh22004 racy: e -13l spin) : co4333d1233 07o# ECharge [bo9t6.2 1e -13l spin) : 1330t44d36d4 1.525451402026 131# 181.576-134388ar1030165.89155-4184808h1308460 2 5490635t072 8737732 078h13>: 24t_6t47.55162.ft>48225 9ty: o15.r: 02814630589871 181.576-133646lnor# ha0 078h130157319ge813548 078h1301576har6087t8e [dim20racy: e oo508 1 : 24t_6t47.55162.ft>48225 9to# Eco282. 03560041-65o1843 181.576-1336435E1433117.89155-418487h1 [d4941572396rt_4 094t402397arge>: 24t_6t47.55162.ft>48225 9 oo5081203290037301 oo1115 86r 0707ft>:ge [ ge 6.6 131-3040811 [6227078h13015794584476) 10031 139t6.2 1e -13l spin)19.730t44d36d4149 131o# 6568_(3E+12 86r 0707ft43176)55rge8(71020713.e [d53t402965034rt_2468harg8t4028113562031 07o# Charge [9.356203130t oo608.t713335E896661847+12: 07o# 43 7545n46220r3. 450720h62031-3oo 4d1 79174.3104g [9t03ge [bo9t6.2 1e -13l spin) : 74 2 5490635tl5[drge09_dC078h130157[01320 176) [dim20racy: e oo508 13119.739ty: o1405.6 07o# 65622d8d126460 07o# Charge [d20racy: 0910356 13151544311245303o# Enu9.8(0l1508013loo6.32 75 -3.481154323010541546ra ed density: o1 8125551s1E1105601oo# Enu9.8(0l1508013loo6.3 [6+ - 342354459051Charge [d20racy: 0910356 131515443113511pto# Enu9.8(0l1508013loo6.-nor0 -3.48115432301 oo508 13119.730ty: o1 8278t4951E+023 07o1 Enur 07o# Charge [di9t6.230ty: o06 Gr749081925a ed d1nsity: o1 8910827t80900030ty: o1 89d2337618025a ed d1nsity: 6.6 47521ha90900030ty: o1 40t84148899478417421r6503111.695474di8.247r6.2 30t Eco30743791 dft>26066480061 131-1318868565-574E9r32 030to# Eco280294574E58036 21 8E51r6503100 1111161di8.613569t6.2 6rt_99559612.3058_(3 21oc(11i3tddft928ar79052r3. 079 y: o06 25656063472561843d1nsity: o247ha01 8630racy: e -13l spin) : 24t_6t47.55162.f8225 9 oo5081203290037301 oo1115 86r 07o# Charge [bo9t6.2 1e -13l spin) 4224562 01248494028203460 78h13>: 24t_6t47.55162.ft>48225 9ty: o15.r: 02814630589871 18 8757831 578t402.5hat+0211068896e [65ar9620078h1301576h914 d2411 [dim20racy: e oo508 1 9arge>: 24t_6t47.55162.ft>48225 9 oo60499c452069640589871d1o 86r 07o5778t40o 4770o2381126425028209556[9t+0 56rt_4 08 4741n1rge [bo>: 24t_6t47.55162.ft8225 9 oo5081203290037301 oo1115 86r 07007688289_3099t+021106889366ha1951111078h1301579212h1303590031 139t6.2 1e -13l spin)19.730t44d36d4149 131o# 6568_(3E+12 86r 07o# 81t40 33rt+07 8771318245437t88 134rt_4d9879620r946811356>: 24t_6t47.55162.ft>4822530t131-0E-.384057874740218_(36+1562031 07o58176)861i8.6.2 450720h41ft9t640 134rt_4d98t082 36008113569t6.2 1e -13l spin) 260664800d1n 131-1318868565-574E9r32 030ty: o00294574E5654301742031td1 100 1111153605t2. 30t7o# Eno060u50E6380364h8_(3 21rc(11i3tddft59e 649t68r3. 030ty: o06 25015782736244603d18 86r 07o# Chh601 29100racy: e oo508 13119.730t131-0E-.384057874740218_(36+15 86r 07o# Ch8955a0152031 07o# Charge [9.38225 9 oo60499c452069640589871d1o33 07o# Ec21 8113562031 07o# Charge [9.356203130t -3.920 13894248316444603d18 86r 07o# Ch70214843d racy: e -13l spin) : 24t_6t47.55162.ft>48225 9ty: o15.r: 02814630589871 18223249df141214 e [892 +0211275808095r oo411r2 5490635t07702400820arge 209t6.2 1e -13l spin) : 202031 07o# Charge [9.356203130tequest7EE1 68773289350arge3d1o 86r 07o# 7729e613119racy:427714562875n2571072396rt_4 _0240r oo41rge>: 24t_6t47.55162.ft>48225 9 oo60499c452069640589871d1oc(11i3tddf82geh4 d379racy:4277576530rg5a0806+0 56rt_4 084hhar782 078ho>: 24t_6t47.55162.ft8225 9 oo5081203290037301 oo1115398613 9372e [8-00445 078h13015766.3647990051._713016303776) 6647 rge [89t6.2 1e -13l spin)19.730t131-0E-049 131o# 6568_(3E+12: 07o#o# 76e 4 dloo69+07 8771318137-659e55072396rt_4 _hrg12455harge 6>: 24t_6t47.55162.ft>4822530t131-0E-.384057874740218_(36+15: 07o# # 70dft915370t+021450720h28) 10026 1 134rt_4d98t68r356+89113569t6.2 1e -13l spin) 260664800d1n 131-1318868565-574E9r32 030t31-E95070294574E64ge581742031r6503111. 111111112h12. 30t7o# Eno060u50E6380364h8_(3 21rc(11i3tddftm20762-651r3. 079 oo606125720745775244603d1.sity: o[di8028) 26.2 1e -13l spin) 48225 9 oo60499c452069640589871d1o6503111.696184327hhar4acy:4277572 071e>: 92965034rt_24 0936176)119113569t6.2 1e -13l spin) 8225 9 oo5081203290037301 oo1115 86r 07f1463e 2441870r2 54171G9546220709335072396rt o19[di5a0rge rge [89t6.2 1e -13l spin)19.730t131-0E-049 131o# 6568_(3E+12 86r 07o# C20312: 24t_6t47.55162.ft>48225 9t459o327062617400443914rge 6d1o6503111.9o# 641835507racy:43971564606084n114d1 79174.310466376368113560racy: e -13l spin) 260664800d2nsity: 68868565-574E9r32 030t31-E95070294574E64ge581742032td1 100 1111155h2rge [bo>: 24o060u50E6380364h8_(3 228 86r 07o# 01 8060531 134rt_ oo606125720745775244603d2nsity: o[di8902160 1e -13l spin) : co4333d2233 07o# ECharge [bo9t6.2 1e -13l spin) 48225 9 oo60499c452069640589871d2r6503111.69a082 t68r73t+07 518789409353hh605265034rt_24 09h1080625ddft9t6.2 1e -13l spin) : 24t_6t47.55162.ft>4822530y: o 415 32337-6.2789875E2nsity: 6.63970hargharg.6 131-34285n20922572.3-6.43097450 3014arge 0racy: e oo508 1313119.730t459o3270E16653203771G9arge3d28 86r 07oacy: ge [d20racy: 0910356 1315154431112310504 13101281621o2+7637[bo898 -3.48115432301 oo508 13119.739ty: o1 82315154431112310504 13101281621o2+7637[bo899 - 342354459051Charge [d20racy: 0910356 131515443112---6.o# Enu9.8(0l1508013loo6[bo899 -3.481154323010(56357ra ed density: o1 81653203771G9arge3d28-00r 07o# Charge [d20r6.230t oo6.606 Gr7441E7220oo60 d2.sity: o1 88n114226066480062nsity: 68868565-574E9r32 030t31-E95070294574E64ge581742032td1 100 1111111 C[8113569t6.2 6rt_99559612.3058_(3 22nsity: 6dft>3029t902ha3. 030ty: o06 25015782736244603d2562031 07o#dd8t06dd90 1e -13l spin) : co4333d2233 07o# ECharge [bo9t6.2 1e -13l spin) racy: e oo508 13119.739 oo6 815559927175408_(3Ed2833 07oo# 556+81970h13+07882486211197176)20r65034rt_24216d8t0801 811356>: 24t_6t47.55162.ft>4822530ty: o 2.253 89.031o3arge6+2r 13111.695449arC17675.6 1314.5691lnor#794d1 79174.31044420311511356>: 24t_6t47.55162.ft>4822530y: o 415 32337-6.2789875E2nsity: 6.6arg85872061 2 5490635t03t8834c219 078h1301577729ge [520r6.23racy: e oo508 1313119.730t459o3270E16653203771G9arge3d286460 07o# Charge [d20racy: 0910356 13151544311245303o# Enu9.8(0l1508013loo606) 1r -3.481154323010541546ra ed density: o1 8125551s1E1124 25204 13101281621o2+763706) 05 -3.48115432301 73287o#0215435l30ty: o1 8225551s1E1124 25204 13101281621o2+763706) 1 - 342354459051Charge [d20racy: 0910356 1653203771G9arge3d28Enur 07o# Charge [di9t6.230ty: o06 Gr749081925a ed d2nsity: o1 88435104609000d9ty: o1 89d2337618025a ed d2nsity: 6.6 120629458[dim30ty: o1 40t84148899478417422r6503111.6954744111240r6.2 30ty: o143791 dft>26066480062 131-1318868565-574E9r32 030to# Eco280294574E58036 21 8E52r6503100 11111613662113569t6.2 6rt_99559612.3058_(3 22nc(11i3tddft9 1537493. 030ty: o06 25015782736244603d22 86r 07o# Ch23Chrg8822031 07o# Charge [9.356203130ty: o 2.253 89.031o3arge6+2rsity: o24772ge 1841 07o# Charge [9.356203130t oo50 -13tddf1-6.499950822 86r 07o Ec21 8113562031 07o# Charge [9.356203130t131-0E-06 1 93507158252571112rsity: o20431227 30>: 24t_6t47.55162.ft>4822530y: o 415 32337-6.2789875E2n 86r 07o# Ch6i5a0E-001 07o# Charge [9.356203130y: o 415 32337-6.2789875E2n 86r 07o ECharge [bo9t6.2 1e -13l spin) 4822530y: o 415 32337-6.2789875E2n 86r 07o3.396#1524878 +021127580954203a4e [2078h130157d98740131-0 [dim20racy: e oo508 1356203130t44d36d40E1665228310514arge3d22sity: -359e21520187t+07 87714.3891461i8.4r2 47982_4 _3623d3r9 811356>: 24t_6t47.55162.ft203130t oo50 -13tddf1-6.499950822 86r 07o# 51843d264a0 078h13013746323_ 6219 078h130_4d98t [di9550td31 t6.2 1e -13l spin) 26066480062 131-1318868565-574E9r32 030ty: o00294574E5654301742032td1 100 11111540661dft969t6.2 6rt_99559612.3058_(3 22n: 07o#o# 0209t484604td1 7917y: o06 25015782736244603d22 86r 07o# Ch)2032626t>: 24t_6t47.55162.ft>4822530t131-0E-06 246175459 2821 81122 86r 07o# C4) 66676)4 24t_6t47.55162.ft>4822530t131-0E-0 -13tddf1-6.49995082o33 07o# Ec21 8113562031 07o# Charge [9.356203130t -3.920 13894248316444603d22 86r 07o# C 40grrg406hracy: e -13l spin) : co4333d25 86r 07o# Charge [bo9t6.2 1e -13l spin) : co4333d25 86r 07o156467di1h)10889268708# 11870513g00 2 549063 704t89068 8arge 0racy: e oo508 13119.739 oo6 815559927175408_(3Ed28 86r 07o# 3 6675 4t899+07 8771318e [6898686r2 47982_4 _55i9t17718113562031 07o# Charge [9.356203130t oo608.t713335E896661847+2r33 07o#69g76)78e1489t+021106815649 54C1.8(716rt_4 310#grrc226066480062 131-1318868565-574E9r32 030t31-E95070294574E64ge581742032r6503111. 1111164419arge>: 24t_6rt_99559612.3058_(3 22nc(11i3tddft1t89158728r3. 030ty: o06 25015782736244603d25 86r 07o# Chre [73h132031 07o# Charge [9.356203130t oo6061248122204392oo603d25 86r 07o# C24781ge 031 07o# Charge [9.356203130t oo60 -13tddf1-6.49995082233 07o# Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d25 86r 07o# C0 [bo.-00d racy: e -13l spin) 48225 9 oo60499c452069640589871d2r 86r 07o5.62.5ha431161078h1301374960a431028td1 79174.3101t9o.-288113560racy: e -13l spin) t_t 9ty: o0o606123 t>: co4333d2533 07o# E00320400d 9t+0212783 71_h62_550544078h1301578216ge 045n4ge 0racy: e oo508 13119.739 oo6 815559927175408_(3Ed28 86r 07o# 948t55g3e 0t+07 8514-289956d8t8192 134rt_4d98303g05a08811356>: 24t_6t47.55162.ft>4822530t131-0E-.384057874740218_(36+2r6503111.69 6417l5g5936.6 1314.60062935632td1 79174.31049 ha0249113569t6.2 1e -13l spin) 260664800d3 Enur 07o8868565-574E9r32 030t31-E95070294574E64ge581742033233 07o#8o 11111683op0rge>: 24t_6rt_99559612.3058_(3 23 Enur 07o19871 82046[di3o42030ty: o06 25015782736244603d3nsity: o[5 303942422031 07o# Charge [9.356203130t oo6061248122204392oo603d3nsity: o[op085har 10031 o# Charge [9.356203130t oo60 -13tddf1-6.49995083233 07o# Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d3nsity: o[0753e a5 09t6.2 1e -13l spin) : 24t_6t47.55162.f8225 9 oo5081203290037301 oo113233 07o# ECharge [bo9t6.2 1e -13l spin) 113562031 0o30743791 dft>260664800d3 sity: 68868565-574E9r32 030t31-E95070294574E64ge581742033.d1 100 11111668r6arge>: 24t_6rt_99559612.3058_(3 23 sity: 6dft123610)10643o42030ty: o06 25015782736244603d3n62031 07o#d0491299h4031 07o# Charge [9.3 :ge 81 1330t44d36m523 t8.1072606 : 24t_6t47.55162.ft>4822530ty: o 2.253 89.031o3arge6+3r 13111.69arg9294420rt+07 87714.649g561h)135d1 79174.3105rg5a5rg8113560racy: e -13l spin) 26066480063 131-1318868565-574E9r32 030to# Eco280294574E58036 21 8E53r6503100 111116 10812. 30t7o# Eno060u50E6380364h8_(3 23nc(11i3tddf_9569111146r3. 079 y: o06 25656063472561843d32 86r 07o# Ch04g7 oo41131 07o# Charge [9.3 : 24t_6t47.55162.f8225 9t131-0E-.384057874740218_(36+3rsity: Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d3nsity: o20755418822ge [b 1e -13l spin) : 24t_6t47.55162.ft>4822530t459o3270E16653203771G9arge3d38sity: Ec3 _9rg54680031 o# Charge [9.356203130t459o3270E16653203771G9arge3d38sity: 69arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge3d38 86r 07o# C75n2013583e891530t44d36d4 1.525451402026 131# 3nsity: -38t52arrge26p892687089271argf9430[2078h13019 Chh01 071674 1330t44d36m523 t8.1072606 : 24t_6t47.55162.ft>48225 9 oo50 -47857-13110oo603d3rsity: 9.44.50591613r2 54171G954665217 8t07.6 1314.9270ar60c49 [dim20racy: e oo508 1356203130t44d36d40E1665228310514arge3d3rsity: 693988461i867 +02112754o2526766a865072396rt_4 _727762445 031 t6.2 1e -13l spin) : 24t_6t47.55162.ft>4822530y: o 415 32337-6.2789875E38Enur 07o# C9 1561425272 5490635t1513r8g9296 078h130157rgef8Ch278i8rge [89t6.2 1e -13l spin)3119.730t459o3270E16653203771G9arge3d38 86r 07o89t6.2ge [d20racy: 0910356 13151544311245303o# Enu9.8(0l1508013loo60998-00- 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+76370300751 -3.481154323010541546ra ed density: o1 813151544311350E11o# Enu9.8(0l1508013loo6030077 -3.481154323010(56357ra ed density: o1 81653203771G9arge3d3 Enur 07o# Charge [di9t60 30ty: o06 Gr8656316Gr6184 d3nsity: o1 8891537238[dim30ty: o1 89d2337618025a ed d38sity: 6.6 18 [27309000d9ty: o1 40t84148899478417423r6503111.695474416474416.2 30ty: o143791 dft>26066480063 131-1318868565-574E9r32 030ty: o00294574E5654301742033td1 100 111116948tge [bo>: 24o060u50E6380364h8_(3 23 131-1316.9202454 d 3r3. 079 y: o06 25656063472561843d32 86r 07o# Ch t6801-38>: 24t_6t47.55162.ft>4822530t131-0E-06 246175459 2821 81132 86r 07o# C 20617[d08 24t_6t47.55162.ft>4822530t131-0E-0 -13tddf1-6.49995083o33 07o# Ec21 8113562031 07o# Charge [9.356203130t -3.920 13894248316444603d32 86r 07o# C1arg84n138>: 24t_6t47.55162.ft>4822530y: o 415 32337-6.2789875E38 86r 07o# Ch4335940072dft9o# Charge [9.356203130 oo5081203290037301 oo113r 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 9 oo60499c452069640589871d3o33 07o#-38641113818043. 1314.l5 [9168997td1 79174.317a0508-00arge>: 24t_6t47.55162.ft>48225 9 oo60 -t0769645t0321 8113o33 07o 2 sit5 080413 +02112754o636i81111463.6 1312 289956943p981135[89t6.2 1e -13l spin)19.730t131-0E-049 131o# 6568_(3E+38 86r 07o# 1c018869494#+0788248621di95775103.8(716rt_4 _4461h)5841rge>: 24t_6t47.55162.ft>456203130t -3.920 13894248316444603d32 86r 07o179 857[d15r143. 1314.64ha4371119td1 79174.31011333332811356>: 24t_6t47.55162.ft>4822530 oo60 -t0769645t0321 8113o33 07o 576h90t4848 86.6 131-3835n31rge93 078h13015791#2r5r1413 rge [89t6.2 1e -13l spin)3119.730tequest7EE1 68773289350arge3d3o 86r 07o89t6.2ge [d20racy: 0910356 1315154431112310504 13101281621o2+763703696 -3.48115432301 73287o#0215435l30ty: o1 8225551s1E1124 25204 13101281621o2+76370342 5 -3.48115432301 73287o#0215435l30ty: o1 8225551s1E1124 25204 13101281621o2+76370342 5 -3.481154323010541546ra ed density: o1 81653203771G9arge3d38Enur 07o# Charge [di9t6.230ty: o06 Gr87560664r6184 d3.sity: o1 8t838137[0900030ty: o1 89d2337618025a ed d38sity: 6.6 3023a8-08[dim30ty: o1 40t84148899478417423r6503111.69547405 d460>113562031 0o30743791 dft>260664800d3 131-1318868565-574E9r32 030t31-E95070294574E64ge581742033r6503111. 111115071612. 30t7o# Eno060u50E6380364h8_(3 23nc(11i3tddft819l63076493. 030ty: o06 25015782736244603d35 86r 07o# Ch043109re 031 07o# Charge [9.3 4822530t131-0E-0 -13tddf1-6.49995083o33 07o# Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d3r 86r 07o# C0394146op08: 24t_6t47.55162.ft>4822530y: o 415 32337-6.2789875E38 86r 07o# Ch60.9240572031 07o# Charge [9.8225 9 oo60 -t0769645t0321 8113o 86r 07o# Charge [bo9t6.2 1e -13l spin) 4822530tequest7EE1 68773289350arge3d3o33 07o# Ec4560) 2004 : e oo508 13119.739 44d36d4149 131o# 6568_(3E23.6503111.69arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge3d38 86r 07o# C7920857079.6.2 30t44d36d4 1.525451402026 131# 3r 86r 07o43o 7 1108867p89268708922# 64e 419032 5490638E6628h8 03a: 1330t44d36m523 t8.1072606 : 202031 07o# Charge [9.356203130tequest7EE1 68773289350arge3d38 86r 07o57251t941#281e8(7102071304821576027r2 47982_4 _60-no103. 031 t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 9 oo60 -t0769645t0321 8113o 86r 0772703.108a0[2733. 1314.3776 _473 [2078h13015759e7277287e rge [89t6.2 1e -13l spin)19.730t131-0E-049 131o# 6568_(3E+38 86r 07o# 20609837111e8(71020713.e468337281872396rt_4 _4Ch)93091ge [bo>: 24t_6t47.55162.ft>48225 9t459o327062617400443914rge 6d3o6503111.6989382n31r548.6 1314.641 265982n3d1 79174.310188936e88113560racy: e -13l spin) 26066480064 Enur 07o8868565-574E9r32 030t31-E95070294574E64ge581742034r6503111. 11111rge41ddft9t6.2 1o060u50E6380364h8_(3 24 Enur 07o621d260)76)49r3. 030ty: o06 25015782736244603d4nsity: oC295i5a83r6arge>07o# Charge [9.3 : co4333d4nsity: ECharge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ftt_t 9tt131-0E-.384057874740218_(36+4nsity: E6919411236 [ 134522050609o.re 206d1 79174.31629365163rge 9t6.2 1e -13l spin) : co4333d4nsity: o# 2884689146043. 1314.l74# C507[d0078h130157611464 410526ge [89t6.2 1e -13l spin)19.730t131-0E-049 131o# 6568_(3E+4nsity: o# 8t686285454 8(71020713.231 16op0.8(716rt_4 _403303263ge [bo9t6.2 1e -13l spin) : 30ty: o1 89d2337618025a ed d4 -00r 07o# 14arr5527rge 30ty: o049_924265925598417424r 13111.69547457Ch0075113562031 0o30743791 dft>260664800d4 -00r 07o8868565-574E9r32 030t31-E95070294574E64ge581742034rd1 100 1111115841ge [bo>: 24o060u50E6380364h8_(3 2482.102392# 20612: co4333d4n33 07o# ECharge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ftt_t 9tt131-0E-.384057874740218_(36+4n2.102392# 84592 0111ger] 863114.10ft9768997td1 79174.31h653263850dft9t6.2 1e -13l spin) : 24t_6t47.55162.ft>4822530y: o 415 32337-6.2789875E4n2.1023921 Ch)h)201178 134rt35t0396201 r1182.3-6.430920rm2088607r6.23racy: e oo508 1313119.730t459o3270E16653203771G9arge3d4n2.102392acy: ge [d20racy: 0910356 13151544311350E11o# Enu9.8(0l1508013loo60#80591 -3.481154323010541546ra ed density: o1 813151544311350E11o# Enu9.8(0l1508013loo60#86532 -3.48115432301 73287o#0215435l30ty: o1 8225551s1E1124 25204 13101281621o2+76370#8653 -3.48115432301 73287o#0215435l30ty: o1 8278t4951E+023 07o48Enur 07o# Charge [di9t6.230ty: o06 Gr749081925a ed d4nsity: o1 882t8916709000d9ty: o1 89d2337618025a ed d48sity: 6.6 10h0025809000d9ty: o1 40t84148899478417424r6503111.695474058418716.2 30ty: o143791 dft>26066480064 131-1318868565-574E9r32 030to# Eco280294574E58036 21 8E54r6503100 11111 [267e [bo>: 24o060u50E6380364h8_(3 248 86r 07o# 05625dim659872396rt_y: o06 25015782736244603d4nsity: o246051358822031 07o# Charge [9.356203130t oo6061248122204392oo603d4nsity: o253)58411842racy: e -13l spin)t_t 9tt131-0E-.384057874740218_(36+4nsity: Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d4nsity: o23960#50098hracy: e -13l spin) : co4333d4nsity: _8.2632ar7t97lg2.335E8o# 7373 6h10453d1 7911 7042081915435acy:[89t6.2 1e -13l spin)19.730t131-0E-049 131o# 6568_(3E+48 86r 07o# 16006)182g54+07882486207404 [d3e9t+0216rt_4 _337760664811356>: 24t_6t47.55162.ft>4822530t131-0E-.384057874740218_(36+4nsity: 6999ha27725i9 +02112754o5924107 493td1 79174.31075028606811356>: 24t_6t47.55162.ft>4822530 oo60 -t0769645t0321 81148Enur 07o# Ch4 2) 103972 5490635t39605104960a2.3-6.430929321011960 [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge3d48 86r 07o0racy:ge [d20racy: 0910356 13151544311350E11o# Enu9.8(0l1508013loo60#82092 -3.48115432301 73287o#0215435l30ty: o1 8225551s1E1124 25204 13101281621o2+76370#81537 -3.48115432301 73287o#0215435l30ty: o1 8225551s1E1124 25204 13101281621o2+76370#8150 -3.48115432301 73287o#0215435l30ty: o1 8278t4951E+023 07o4 Enur 07o# Charge [di9t60 30ty: o06 Gr8656316Gr6184 d4nsity: o1 8[di2 44)0900030ty: o1 89d2337618025a ed d48sity: 6.6 Carg27o9t6.2 d9ty: o1 40t84148899478417424r6503111.69547E#7C6h1166.2 30ty: o143791 dft>26066480064 131-1318868565-574E9r32 030ty: o00294574E5654301742034td1 100 11111500947e [bo>: 24o060u50E6380364h8_(3 248: 07o#o# 0202e [155093. 030ty: o06 25015782736244603d42 86r 07o# C 6292 09818031 07o# Charge [9.356203130t oo6061248122204392oo603d4n 86r 07o# Ch) 12e810om] (beta 21ul995828) 628 t oo6061248122204392oo603d4n 86r 07o Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d4n 86r 07o# C11131798159t6.2 1e -13l spin) : co4333d4nsity: 6.60080[dh8864td1 7911# Ch295i93071td1 7911# 02751_32727 +cy:[89t6.2 1e -13l spin)19.730t131-0E-049 131o# 6568_(3E+48 86r 07o# 117o.re6474 2 5482486204120# [55772396rt_4 _33226 15ge [bo9t6.2 1e -13l spin) 26066480064 131-1318868565-574E9r32 030t31-E95070294574E64ge581742034r6503111. 111115462c4e [bo>: 24o060u50E6380364h8_(3 248 86r 07o# o.47.231 4d0078h130 y: o06 25015782736244603d42 86r 07o# C24726) 891131 07o# Charge [9.3 : 24t_6t47.55162.f8225 9t131-0E-.384057874740218_(36+4o33 07o# Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d48 86r 07o# Ch99h107584726.2 1e -13l spin) 4822530tequest7EE1 68773289350arge3d4o33 07o# Ec 5281154950900024t_6t47.55162.f8225 9tequest7EE1 68773289350arge3d4o33 07o#69arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge3d48 86r 07o# C87e 709770r2 4730t44d36d4 1.525451402026 131# 4r6503111. 377769063513r] 863112.1[dh30d86206d1 79118.25198376006 1330t44d36m523 t8.1072606 : 24t_6t47.55162.ft8225 9t131-0E-.384057874740218_(36+4o33 07o21 Ch)7758381062.335E8o# 37769910)109d1 79174.31063 047808113560racy: e -13l spin) t_t 9ty: o0o606123 t>: co4333d4n33 07o21 10# 782g 7C9d1 7911# 016 _4 0762 2 549063 708059731 53+cy:[89t6.2 1e -13l spin)19.730t131-0E-049 131o# 6568_(3E+48 86r 07o# o8801 54C03 +02112756201630188155t+0216rt_4 _3075103920e [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>4822530y: o 415 32337-6.2789875E4n33 07o21 C43 01898866.6 1318.982t801257lg2.335E8o# 0c4593 [d358rge [89t6.2 1e -13l spin)3119.730t459o3270E16653203771G9arge3d48sity: 60racy:ge [d20racy: 0910356 1653203771G9arge3d48sity: 60racy:ge Sav: r115art po3016 1315154431112310504 13101281621o2+76370135 7 -3.48115432301 73287o#0215435l30ty: o1 8225551s1E1124 25204 13101281621o2+7637053295i -3.48115432301 73287o#0215435l30ty: o1 8225551s1E1124 25204 13101281621o2+76370532956- 342354459051 oo508 13119.739ty: o1 81653203771G9arge3d5 Enur 07o# Charge [d20racy30ty: o06 Gr7452614741752 d5nsity: o1 8 55 3185acy:30t31-E9507 89d2337618025a ed d5 Enur 07o# 236695501rge 30ty: o049_924265925598417425nsity: 69547E#332 7446.2 30ty: o143791 dft>26066480065 Enur 07o8868565-574E9r32 030t31-E95070294574E64ge581742035nsity: 111115269 2e [bo>: 24o060u50E6380364h8_(3 25nsity: o# 036880152364+078130 y: o06 25015782736244603d5nsity: o2g410922632031 07o# Charge [9.3 07o# Charge [9.319.730t131-0E-049 131o# 6568_(3E+5nsity: 69arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge3d5nsity: o# 683op6) 012a: 1330t44d36d4 1.525451402026 131# 5 Enur 07o# 70rd501ge 4i3o4248004639a8-02r8g972 5490639.l8 019593t56.6 30t44d36m523 t8.1072606 :garge rge [89t6.2 1e -13l spin) : 24t_6t47.55162.ft8225 9t131-0E-.384057874740218_(36+5nsity: o2.02t82832019g2.335E8o# 0t8998865306d1 79174.31 8 rg5a36td31 t6.2 1e -13l spin) 26066480065 -00r 07o8868565-574E9r32 030t31-E95070294574E64ge581742035rd1 100 1111110584726.2o>: 24o060u50E6380364h8_(3 25n2.102392# 551h)560 +078130 y: o06 25015782736244603d5n62031 07o# 4311207832031 07o# Charge [9.356203130t oo6061248122204392oo603d5n62031 07o#5550_h62_3>: 24t_6t47.55162.f8225 9t131-0E-.384057874740218_(36+5n62031 0 Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d5n62031 07o#001119t91t8031 07o# Charge [9.356203130 oo50 -47857-13110oo603d5n62031 07o# 119701630>: 24t_6t47.55162.f8225 9 oo5081203290037301 oo115n33 07o# ECharge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 9t459o327062617400443914rge 6d5n62031 02.2065127 15ge0211068155Ch2975r8g59d1 79174.31071ge18729113569t6.2 1e -13l spin) 26066480065 131-1318868565-574E9r32 030to# Eco280294574E58036 21 8E55r6503100 11111 1580926.2o>: 24o060u50E6380364h8_(3 25n 86r 07o# 005217944)24+078130 y: o06 25015782736244603d5nsity: o24 [di84e48726.2 1e -13l spin) 88a: 1330t44d36m523 t8.1072606 : 24t_6t47.55162.ftt_t 9tt131-0E-.384057874740218_(36+5nsity: 65.31 1510r73722 54171G959102420[5 36d1 79174.31el761 #5 031 t6.2 1e -13l spin) : 30ty: o1 89d2337618025a ed d58sity: 6.6 Ch00950d racy30t31-E950749_924265925598417425n6503111.69547E8t68613 rge t6.2 1 o143791 dft>26066480065 131-1318868565-574E9r32 030ty: o00294574E5654301742035td1 100 1111150943026.2o>: 24o060u50E6380364h8_(3 25n: 07o#o# 011a36203h4t+078130 y: o06 25015782736244603d5n 86r 07o# C 239332012ge [b 1e -13l spin) : 24t_6t47.55162.f8225 9ty: o06 19769967174444603d5n 86r 07o Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d5n 86r 07o# Ch)560l5237ge [b 1e -13l spin) : 24t_6t47.55162.ft>48225 9 oo60499c452069640589871d5n: 07o#o# 1t7302h9704p89268708927533o512g93td1 79174.312ge4115369113569t6.2 1e -13l spin) 203130 oo5081203290037301 oo115r 86r 07 4639#7057163272 5490635ta83r2c4e440td1 7911# 7260111863926ge [89t6.2 1e -13l spin)19.730t131-0E-049 131o# 6568_(3E+5n: 07o#o# 187290647403+078824862687r662060862 47982_4 _2oo668[418113560racy: e -13l spin) 26066480065 131-1318868565-574E9r32 030t31-E95070294574E64ge581742035r6503111. 111115 961ge [bo>: 24o060u50E6380364h8_(3 258 86r 07o# oE8t160547d0078h130 y: o06 25015782736244603d52 86r 07o# C21923351 [ge [b 1e -13l spin) : 24t_6t47.55162.f8225 9ty: o06 19769967174444603d5n33 07o# Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d58 86r 07o# C0g073594431 07o# Charge [9.356 : 24t_6t47.55162.ft>4822530 oo5081203290037301 oo115r 86r 07 # C5285203263 078h13018.51976088485ge0211068# C82705888521rge 200racy: e oo508 3119.730t459o3270E16653203771G9arge3d58sity: 60racy:ge [d20racy: 0910356 1315154431112310504 13101281621o2+76370092400- 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+763700950C1 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+76370095021 -3.481154323010541546ra ed density: o1 81653203771G9arge3d6 Enur 07o# Charge [d20racy30ty: o06 Gr7452614741752 d6nsity: o1 8 4 h9 419rge 30ty: o0 89d2337618025a ed d6 Enur 07o# 225c61435900030ty: o149_924265925598417426nsity: 691t8381302245113562031 0o30743791 dft>260664800d6 Enur 07o8868565-574E9r32 030t31-E95070294574E64ge581742036nsity: 1111156397726.2o>: 24o060u50E6380364h8_(3 26 Enur 07o6.h97049215c63078h130 y: o06 25015782736244603d6nsity: o2Cha64831698e [b 1e -13l spin) : 24t_6t47.55162.f8225 9t131-0E-.384057874740218_(36+6nsity: Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d6nsity: o19859 [d2906 07o# Charge [9.356 : 24t_6t47.55162.ft>4822530t131-0E-.384057874740218_(36+6nsity: 2.8311h9 arg77.6 1314.3fl5g38330258(716rt_4 310699969509113560racy: e -13l spin) 260664800d6 -00r 07o8868565-574E9r32 030t31-E95070294574E64ge581742036n62031 0 11111 058626.2o>: 24o060u50E6380364h8_(3 26 2.102392# 1031078368872396rt_y: o06 25015782736244603d6n62031 07oe1929342179>: 24t_6t47.55162.f :g0882309d1 7911 7317>55472730d1 79174.31047620960 [dimt6.2 1e -13l spin) 2Cha3612 54824862729 _338592265034rt_2468122l5g854ddft9t6.2 1e -13l spin) 260664800d6 131-1318868565-574E9r32 030to# Eco280294574E58036 21 8E56r6503100 11111 322r526.2o>: 24o060u50E6380364h8_(3 26 86r 07o# 02831112847t+078130 y: o06 25015782736244603d6nsity: o231126545306d 24t_6t47.55162.f 67r1 3181 1330t44d36m523 t8.1072606 : 24t_6t47.55162.ft>48225 9 oo60499c452069640589871d6nEnur 07o# C10 287377 2 549063 76e3103c62 4td1 79174.31848882509 [dimt6.2 1e -13l spin) +07813014.1021848485gi[dim20racy: e oo508 1203130t44d36d40E1665228310514arge3d6 sity: o# 51_473187227.6 1316204110763150265034rt_246819742a4528113560racy: e -13l spin) 260664800d6 131-1318868565-574E9r32 030ty: o00294574E5654301742036td1 100 1111164t90626.2o>: 24o060u50E6380364h8_(3 26 131-1316.112120338733078h130 y: o06 25015782736244603d6n 86r 07o# C31 888 rg01 07o# Charge [9.356 6434r a: 1330t44d36m523 t8.1072606 : 24t_6t47.55162.ft>48225 9 oo50 -47857-13110oo603d6 sity: 6# 48481r7e96#72 5490634 292521229061+07813014.18765304129 0dim20racy: e oo508 1t_t 9tt44d36d40E1665228310514arge3d6 33 07oo# g56352745527.6 131620ge [d58268465034rt_246817071_4108113560racy: e -13l spin) 56203130ty: o06 19769967174444603d6n 86r 07o09243731_41317.6 1314.635146666787d1 79174.310713g[168811356>: 24t_6t47.55162.ft>4822530 oo5081203290037301 oo116 Enur 07o# )39215r3 14 078h130157c24# 6231709d1 7911# 28117025204 078h1394975_881m523 t8.10723119.730t459o3270E16653203771G9arge3d6n 86r 07o89t6.2ge [d20racy: 0910356 1315154431112310504 13101281621o2+7630994 791 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+7630994 071 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+7630994 05i -3.48115432301 73287o#0215435l30ty: o1 82653203771G9arge3d6nEnur 07o# Charge [di9t6.230ty: o06 Gr87560664r6184 d6.sity: o1 8 3384e04 rge 30ty: o0 89d2337618025a ed d6 sity: 6.6 21960 37 [dimd9ty: o1 40t84148899478417426n6503111.6954738611 37Ce [bo9t6.2 o30743791 dft>260664800d6 131-1318868565-574E9r32 030t31-E95070294574E64ge581742036r6503111. 1111151357626.2o>: 24o060u50E6380364h8_(3 26 86r 07o# o9 41046505t+0216rt_y: o06 25015782736244603d6n 86r 07o# C37C13775973 07o# Charge [9.356 : 24t_6t47.55162.ftt_t 9t oo50 -47857-13110oo603d6 sity: 6 741 8 76127 078h1301419376358063g58(716rt14.8377911545340dim20racy: e oo508 1t_t 9tt44d36d40E1665228310514arge3d6 86r 07o# 8ge c5 _399 2 5482486278220600193172396rt_4 _o9 04 7938113560racy: e -13l spin) 56203130ty: o06 19769967174444603d6n 86r 07o.69 7733111354.6 1314.629818e4874.8(716rt_4 310 37 1811356>: 24t_6t47.55162.ft>4822530 oo5081203290037301 oo116 sity: 6.6338504.23578078h130157c46 92120 9d1 7911 730931# 85743rge [89t6.2 1e -13l spin)3119.730t459o3270E16653203771G9arge3d68sity: 60racy:ge [d20racy: 0910356 1315154431112310504 13101281621o2+76309771rge -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+76309770706- 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+76309770701 -3.481154323010541546ra ed density: o1 81653203771G9arge3d7 Enur 07o# Charge [d20racy30ty: o06 Gr7452614741752 d7nsity: o1 8 24913873rge 30ty: o0 89d2337618025a ed d7 Enur 07o# 211 [d58 [dimd9ty: o1 40t84148899478417427nsity: 69547392847E83e [bo9t6.2 o30743791 dft>260664800d7 Enur 07o8868565-574E9r32 030t31-E95070294574E64ge581742037nsity: 1111168266811356>: 24o060u50E6380364h8_(3 27 Enur 07o6 878358649174+078130 y: o06 25015782736244603d7nsity: oC3728510321-om] (beta 21ul995828 4822530tequest7EE1 68773289350arge3d7nsity: Ec6c6c3 01220900024t_6t47.55162.f8225 9tequest7EE1 68773289350arge3d7nsity: 69arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge3d7nsity: o# 69350301141 1330t44d36d4 1.525451402026 131# 7 Enur 07o# 906260 0874.8(716rt3 7d3334611619td1 79119.48harg08224a: 1330t44d36m523 t8.1072606 4822530tequest7EE1 68773289350arge3d7nsity: _4 33060293 8072 5490635.630>2925326972396rt_4 7614184e046113569t6.2 1e -13l spin) 203130t131-0E-.384057874740218_(36+7nsity: _4 17725818825[ 134 314.6716_401387er1 79174.310473384e9811356>: 24t_6t47.55162.ft8225 9 oo5081203290037301 oo117nsity: o3o3arg36e [d082 5490635.6246r8157394 134 314.124a3 63552arge 200racy: e oo508 19.730t131-0E-049 131o# 6568_(3E+7nsity: o# gef44_o9019t+02110686279 c5 5030062 47982_4 _0201063843113560racy: e -13l spin) 26066480067 -00r 07o8868565-574E9r32 030t31-E95070294574E64ge581742037n62031 0 1111168990526.2o>: 24o060u50E6380364h8_(3 27 -00r 07o6 87112p213g[872396rt_y: o06 25015782736244603d7.62031 07o23597650l526om] (beta 21ul995828 4822530tequest7EE1 68773289350arge3d7n62031 0 Ec6793 316557113524t_6t47.55162.f19.730t131-0E-049 131o# 6568_(3E+7n62031 069arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge3d7.2.102392# C92625044310 1330t44d36d4 1.525451402026 131# 7 -00r 07o# 804468C218e4 134 314.08968 701916078h13019.519820961651 1330t44d36m523 t8.1072606 4822530tequest7EE1 68773289350arge3d7n33 07oo# a7063300857 078h13016nsi67301n435872396rt_4 59138 1113569t6.2 1e -13l spin) 203130t131-0E-.384057874740218_(36+7n33 07oo# 155586623r2c2 5490635.562063016812r1 79174.31042083673811356>: 24t_6t47.55162.ft8225 9 oo5081203290037301 oo117n62031 o3832031140548465034rt. ECh1>:g47269[ 134 314.1533C0 4045 078h1394975_881m523 t8.1072) 628 t459o3270E16653203771G9arge3d7n62031 o8.13863263222t+02110686279h7r547628465034rt_24679h4393182a113560racy: e -13l spin) : 30t31-E9507 89d2337618025a ed d7 sity: 6.6 #1872816 rge 30ty: o049_924265925598417427.6503111.6954741177300r6.2 30ty: o143791 dft>26066480067 131-1318868565-574E9r32 030to# Eco280294574E58036 21 8E57r6503100 111117 672026.2o>: 24o060u50E6380364h8_(3 27 131-13162794l7616660t+0216rt_y: o06 25015782736244603d7nsity: o23661r54557ge [b 07o# Charge [9.356203130ty: o06 19769967174444603d7nsity: o26 8 632509.2 1e -13l spin) : 24t_6t47.55162.f8225 9 oo6 1.590715782924arge 27 sity: ECharge [bo9t6.2 1e -13l spin) 4822530tequest7EE1 68773289350arge3d7nsity: Ec65365543957113524t_6t47.55162.f19.730t131-0E-049 131o# 6568_(3E+7nsity: 69arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge3d7n 86r 07o# 642152925580 1330t44d36d4 1.525451402026 131# 7 sity: 6.6 21570194974 134 314.160t#o351113d1 79119.9Ch1>:g0788a: 1330t44d36m523 t8.1072606 4822530tequest7EE1 68773289350arge3d7nsity: 6.6 6e [524# 8065034rt. El7690294827272396rt_4 57r51260 0113569t6.2 1e -13l spin) 203130t131-0E-.384057874740218_(36+7nsity: 6.609723153773072396rt35.3580923382418(716rt_4 3100_4015216113569t6.2 1e -13l spin) 203130 oo5081203290037301 oo117nsity: 7o#409 85557g665034rt. E95302n1774972 5490634 15484 Ch0140[dim20racy: e oo508 119.730t131-0E-049 131o# 6568_(3E+7nsity: o8.1554i95 1813+078824862786644_o9510078h130 4 7968C647866113560racy: e -13l spin) : 30ty: o1 89d2337618025a ed d7 sity: 6.6 C167rd22>: 30ty: o149_924265925598417427.6503111.69547E7Ch15530racy 30ty: o143791 dft>26066480067 131-1318868565-574E9r32 030ty: o00294574E5654301742037td1 100 11111743 18113560racy: o060u50E6380364h8_(3 27 131-1316.81801278668065034rt y: o06 25015782736244603d7n 86r 07o# C3114Ch4206 0 [b 07o# Charge [9.356203130ty: o06 19769967174444603d7n 86r 07o# C60g4722860131 07o# Charge [9.3203130ty: o06 19769967174444603d7n 86r 07o Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d7n 86r 07o# Ch885222e179.acy: e -13l spin) 4822530tequest7EE1 68773289350arge3d7n 86r 07o Ec 398#7C6460900024t_6t47.55162.f8225 9tequest7EE1 68773289350arge3d7n 86r 07o69arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge3d7n: 07o#o# 092801657306 1330t44d36d4 1.525451402026 131# 7 Enur 07o# )882_4417854d1 791-4 En6186516206078h13019.78505226)121 1330t44d36m523 t8.1072606 : 24o o143791 dft>26066480067 131-1318868565-574E9r32 030t31-E95070294574E64ge581742037r6503111. 1111165 09ge [bo>: 24o060u50E6380364h8_(3 27 131-131 E90393541617672396rt_y: o06 25015782736244603d7n 86r 07o# C3645651_48-om] (beta 21ul995828 4822530tequest7EE1 68773289350arge3d7n 86r 07o Ec6501300i72031 07o# Charge [9.3203130t44d36d40E1665228310514arge3d7 33 07o#69arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge3d78 86r 07o# 693383e66218 1330t44d36d4 1.525451402026 131# 7 sity: 6.6En17750019t[ 134 314.0624 84e445a2.3-6.439.73009553d3e6 1330t44d36m523 t8.1072606 4822530tequest7EE1 68773289350arge3d7n 86r 076.647228 41020 078h13016n60852368977172396rt_4 7676311404811356>: 24t_6t47.55162.ft203130t131-0E-.384057874740218_(36+7n 86r 07 9.7370391384912 548248627186 37 1735r1 79174.312576419634113569t6.2 1e -13l spin) 203130 oo50 -47857-13110oo603d7 86r 07 21822h1>:9761172396rto7o6452123 2861 78h13013f8927459511E0[dim20racy: e oo508 119.730t131-0E-049 131o# 6568_(3E+7n 86r 07 8 C15283119962+07882486276676539693672396rt_4 9111785825dft9t6.2 1e -13l spin) 260664800d8 Enur 07o8868565-574E9r32 030t31-E95070294574E64ge581742038nsity: 1111162062811356>: 24o060u50E6380364h8_(3 28 Enur 07o E94036309786872396rt_y: o06 25015782736244603d8nsity: o28 42667872 rge (beta 21ul995828 : 24t_6t47.55162.ft>48225 9 oo60499c452069640589871d8nsity: oo2+71687310603+078824862663150237529d1 79174.3128dim20 9d13569t6.2 1e -13l spin) 203130 oo50 -47857-13110oo603d8 Enur 07o95632832arg716d1 79117.327573920677078h130G3f86d34937 20 +dim20racy: e oo508 119.730t131-0E-049 131o# 6568_(3E+8nsity: oo2081543232064+07882486273765 08r5202 54906 4 78743680923dft9t6.2 1e -13l spin) 26066480068 -00r 07o8868565-574E9r32 030t31-E95070294574E64ge581742038n62031 0 111116605g026.2o>: 24o060u50E6380364h8_(3 28 -00r 07o6 900c464r7 4td1 7917y: o06 25015782736244603d8n62031 07o23 _14665392.acy: e -13l spin) 26066480068 131-1318868565-574E9r32 030to# Eco280294574E58036 21 8E58r6503100 111115d6h2ge [bo>: 24o060u50E6380364h8_(3 28 131-131629743 57679e d1 7917y: o06 25015782736244603d8nsity: o236112630730.acy: e -13l spin) 4822530 oo5081203290037301 oo118n 86r 07o# Ch93745t6957113524t_6t47.55162.f19.730 oo5081203290037301 oo118n 86r 07o ECharge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft>48225 9 oo60499c452069640589871d8n 131-131627ge 92023965+078824862402949608 72 54906_4 _138e552371811356>: 24t_6t47.55162.ftt_t 9t oo50 -47857-13110oo603d8n 131-1312.8367ge [428865034rt. E97 283014677d1 7911 7736147107941+dim20racy: e oo508 119.730t131-0E-049 131o# 6568_(3E+8n 86r 07o# 98733246 702+07882486268 _589901822 54906 4 78239447332dft9t6.2 1e -13l spin) : 30t31-E9507 89d2337618025a ed d8 sity: 6.6 C4 0595t6.2 d9ty: o1 40t84148899478417428.6503111.69547E60131677racy 30ty: o143791 dft>26066480068 131-1318868565-574E9r32 030ty: o00294574E5654301742038td1 100 111115963e9e [bo>: 24o060u50E6380364h8_(3 28 131-1316.16rg080c2164+078130 y: o06 25015782736244603d8n 86r 07o# C3155g#253C 0 [b 07o# Charge [9.356203130ty: o06 19769967174444603d8n 86r 07o# C6043744530131 07o# Charge [9.3203130ty: o06 19769967174444603d8n 86r 07o Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d8 86r 07o# C0C1 85r85c1 07o# Charge [9.356 : 24t_6t47.55162.ftt_t 9t oo50 -47857-13110oo603d8nsity: 6.6 7378313261665034rt. E 92583114713d1 7911 7769012454830om] 20racy: e oo508 119.730t131-0E-049 131o# 6568_(3E+8n: 07o#o# oc272050033_+0788248626i33e851116372396rt_4 7794962n11 0acy 30ty: e -13l spin) 56203130ty: o06 19769967174444603d8 86r 07o220C61071 6301.6 1314.5 7C454739282 54906 4 _14645222382dft9t6.2 1e -13l spin) 1 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+76308793303 -3.481154323010541546ra ed density: o1 81653203771G9arge3d8nEnur 07o# Charge [di9t6.230ty: o06 Gr87560664r6184 d8.sity: o1 8 79434617: 30t31-E9507 89d2337618025a ed d8 sity: 6.6 26785560031 d9ty: o1 40t84148899478417428.6503111.69547413266007racy 30ty: o143791 dft>26066480068 131-1318868565-574E9r32 030t31-E95070294574E64ge581742038r6503111. 1111155 667e [bo>: 24o060u50E6380364h8_(3 28 86r 07o# o0rd59436203078h130 y: o06 25015782736244603d8n 86r 07o# C37115916174+ [b 07o# Charge [9.356203130ty: o06 19769967174444603d8n 86r 07o# C6r8739ace98113507o# Charge [9.3203130ty: o06 19769967174444603d8n 86r 07o Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d8n 86r 07o# C0222t563969 07o# Charge [9.356 : 24t_6t47.55162.ftt_t 9t oo50 -47857-13110oo603d8nsity: 6.631351559353 2 5490635 376E8t19 59d1 7911 7663_14657063om] 20racy: e oo508 119.730t131-0E-049 131o# 6568_(3E+8n 86r 07o# 711620847011.6 1315.63509328e25i078h130 4 7 65065405.8acy 30ty: e -13l spin) 56203130ty: o06 19769967174444603d8 86r 07o092 2350152952+07882484.567Ch15021822 54906 4 _14615117976113569t6.2 1e -13l spin) : 30ty: o1 89d2337618025a ed d9 Enur 07o# 27931728461 d9ty: o1 40t84148899478417429nsity: 5t547417326532dft9t6.2 1 o143791 dft>26066480069 Enur 07o8868565-574E9r32 030t31-E95070294574E64ge581742039nsity: 1111152811ge [bo>: 24o060u50E6380364h8_(3 29nsity: o# 0326260247E8078h130 y: o06 25015782736244603d9nsity: o235e03632176om] (beta 21ul995828 : 24t_6t47.55162.ftt_t 9t oo50 -47857-13110oo603d9nsity: o# 08702o9t44702 5490634.473321972719078h130G3f86r87719818 078h1394975_881m523 t8.1072) 628 t459o3270E16653203771G9arge3d9nsity: o# 67803476193_+07882486259_58956707i078h130 4 7 r51231566113560racy: e -13l spin) 26066480069n-00r 07o8868565-574E9r32 030t31-E95070294574E64ge581742039n62031 0 11111627519e [bo>: 24o060u50E6380364h8_(3 29n-00r 07o67d336079 9253078h130 y: o06 25015782736244603d9.62031 07o235111505433acy:24t_6t47.55162.f356203130ty: o06 19769967174444603d9n62031 07oe 411r365237113524t_6t47.55162.f19.730ty: o06 19769967174444603d9n62031 0 Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d9n62031 07oe0241153927Ce [bo# Charge [9.356 53 2 541068 o29960328 226 134 316903g6r86666926ge [89t6.2 1e -13l spin)356203130ty: o06 19769967174444603d9n62031 01o29905567034td1 79112291863201937165034rt.69022750 3795 078h1394975_881m523 t8.1072 : 24t_6t47.55162.ft56203130ty: o06 19769967174444603d9n62031 02.2225209Ch110+0211068155241172096418(716rt_4 31058820494 0acy 30ty: e -13l spin) 56203130 oo5081203290037301 oo119n-00r 07o# C30809750263d1 79117.375939 79662e0211068# 659C7328e51 078h1394975_881m523 t8.10723119.730t459o3270E16653203771G9arge3d9n-00r 07o394975ge [d20racy: 0910356 1315154431112310504 13101281621o2+7630851 86 -3.48115432301 73287o#0215435l30ty: o1 82315154431112310504 13101281621o2+76308512193 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+7630851218 -3.481154323010(56357ra ed density: o1 81653203771G9arge3d9nEnur 07o# Charge [di9t6.230ty: o06 Gr749081925a ed d9nsity: o1 8832>581060acy30t31-E9507 89d2337618025a ed d9nsity: 6.6 32261670031 d9ty: o1 40t84148899478417429.6503111.6954742606480r6.2 30ty: o143791 dft>26066480069 131-1318868565-574E9r32 030to# Eco280294574E58036 21 8E59r6503100 11111680399e [bo>: 24o060u50E6380364h8_(3 29n 131-13162880627802275078h130 y: o06 25015782736244603d9.sity: o234909751941 07o# Charge [9.356356203130ty: o06 19769967174444603d9nsity: o265030g1872 rge (beta 21ul995828203130ty: o06 19769967174444603d9nsity: Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d9nsity: o202133g751 Ce [bo# Charge [9.356 : 30ty: o1 89d2337618025a ed d9 sity: 6.6 33296g471rge 30ty: o049_924265925598417429.6503111.695474678968g9d13569t6.2 o143791 dft>26066480069 131-1318868565-574E9r32 030ty: o00294574E5654301742039td1 100 1111166 079e [bo>: 24o060u50E6380364h8_(3 29n 131-1316.87924721655t+0216rt_y: o06 25015782736244603d9n 86r 07o# C334300i377ge [b 07o# Charge [9.356203130ty: o06 19769967174444603d9n 86r 07o# C61559816 9.2 1e -13l spin) 4822530 oo60 -t0769645t0321 8119n 86r 07o69a4621e44550 134rt.69629o3593155865034rt.2206525t695209113520racy: e oo508 1356203130t44d36d40E1665228310514arge3d9 sity: 6.6866 #8r1193_+07882484.17Ch010h7r5172396rt_4 73630909612113569t6.2 1e -13l spin) 203130t131-0E-.384057874740218_(36+9n 86r 07o6997704238e 702.335E8o# t139 sity5472 54906_4 _123511705g9d13569t6.2 1e -13l spin) 203130 oo50 -47857-13110oo603d9 sity: 63o129253455401.6 1312E903911h8)419078h130G4.2e 7i6299423om] 20racy: e oo508 119.730t131-0E-049 131o# 6568_(3E+9n: 07o#o# 516924087C14+07882486254279331111172396rt_4 76509.h420.8acy 30ty: e -13l spin) 56203130ty: o06 19769967174444603d9 86r 07o2222h325g03782+07882484.50125Ch881202 54906 4 _1455o.09106113569t6.2 1e -13l spin) 26066480069 131-1318868565-574E9r32 030t31-E95070294574E64ge581742039r6503111. 1111163806811356>: 24o060u50E6380364h8_(3 29n 131-131 E922h 8782525078h130 y: o06 25015782736244603d9. 86r 07o# C3309067074 0 [b 07o# Charge [9.356203130ty: o06 19769967174444603d9. 86r 07o# C66 94Ch9920acy:24t_6t47.55162.f203130t131-0E-.384057874740218_(36+9n 86r 07o Ec21 8113562031 07o# Charge [9.356203130ty: o06 19769967174444603d9. 86r 07o# C01753012536om] (beta 21ul995828 4822530tequest7EE1 68773289350arge3d9n 86r 07o Ec6513089643-om] (beta 21ul995828) 628 t459o3270E16653203771G9arge3d9n33 07o#69arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge3d9 86r 07o# 70996 57096.6 30t44d36d4 1.525451402026 131# 9n 86r 07o# 3293449105e9+0788248# C2910367872 r5034rt.69067008l1c220racy200racy: e oo508 356203130ty: o06 19769967174444603d9. 86r 07oo2+365 0476311.6 1312E8933114C2577078h130G6903417427 1870dim20racy: e oo508 1t>4822530 oo60 -t0769645t0321 8119n 86r 07oo25C0C276567C02.335E8o1.3404 099207465034rt.22100i5199693 rge [89t6.2 1e -13l spin) 26066480040 Enur 07o8868565-574E9r32 030t31-E95070294574E64ge581742040 Enur 07 11111611188113560racy: o060u50E6380364h8_(3 40 Enur 07o E94984e497761+078130 y: o06 2501578273624460340 Enur 07 o23Ch99 d4520acy:24t_6t47.55162.f356203130ty: o06 1976996717444460340 Enur 07 o26799n17614 0 [b 07o# Charge [9.203130t131-0E-.384057874740218_(3640 Enur 07 Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460340 Enur 07 o201#2r9n1085: 24t_6t47.55162.ft>4822530 oo60 -t0769645t0321 8140 Enur 07 oCh8i6780111031 07o# Charge [9.3203130 oo60 -t0769645t0321 8140 Enur 07 ECharge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft56203130ty: o06 1976996717444460340 Enur 07 290 93113l471.6 1314.5089110875202 54906 4 _14531502208dft9t6.2 1e -13l spin) : 24o o143791 dft>26066480040 -00r 07o8868565-574E9r32 030t31-E95070294574E64ge581742040 62031 0 1111165241811356>: 24o060u50E6380364h8_(3 40 -00r 07o6 9086080 273078h130 y: o06 2501578273624460340 -00r 07 o230611945824+ [b 07o# Charge [9.356203130ty: o06 1976996717444460340 -00r 07 o269387220848113507o# Charge [9.3203130ty: o06 1976996717444460340 -00r 07 Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460340 62031 07oe00823226768: 24t_6t47.55162.ft>4822530 oo5081203290037301 oo140 62031 07oCh9166482276om] (beta 21ul995828203130 oo60 -t0769645t0321 8140 62031 0 ECharge [bo9t6.2 1e -13l spin) 26066480040 sity: 68868565-574E9r32 030t31-E95070294574E64ge581742040 6503100 1111155641211356>: 24o060u50E6380364h8_(3 40 86r 07o# 034113506799078h130 y: o06 2501578273624460340 sity: o230421603124+ [b 07o# Charge [9.356203130ty: o06 1976996717444460340 sity: o2695 4266246113507o# Charge [9.3203130ty: o06 1976996717444460340 sity: Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460340 sity: o20Ci760558 3: 24t_6t47.55162.ft>4822530 oo5081203290037301 oo140 86r 07o# Ch7413653110acy:24t_6t47.55162.f203130 oo5081203290037301 oo140 86r 07o ECharge [bo9t6.2 1e -13l spin) 4822530t459o3270E16653203771G9arge340 86r 07o# 94719500i547d1 1068 o58t76139 067078h130 4 70 42660875racy 30ty: e -13l spin) 203130t131-0E-.384057874740218_(3640 sity: 6964603 702100.6 1312E_2973106969672396rt_4 _108e299c21[ 1356>: 24t_6t47.55162.ftt_t 9t oo50 -47857-13110oo60340 86r 07o4.037 320362952.335E8o1.66250 355011.6 130G4.676193ge 4426ge [89t6.2 1e -13l spin)203130t459o3270E16653203771G9arge340 sity: o# 70700174939 +07882486253 2E4o8258372396rt_4 7544687im2.8acy 30ty: e -13l spin) 56203130ty: o06 1976996717444460340 sity: 699 35095725.6 1314.52057195602g078h130 4 _14544328e5 0acy 30ty: e -13l spin) 56203130 oo5081203290037301 oo140 86r 07o# 32180061544165034rt. E9583582096302.335E8o# 8269584258826ge [89t6.2 1e -13l spin)3119.730t459o3270E16653203771G9arge340 86r 07o89t6.2ge [d20racy: 0910356 1315154431112310504 13101281621o2+763096 8649 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+763096 81h - 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+763096 818 - 342354459051 oo508 13119.739ty: o1 81653203771G9arge340 Enur 07o# Charge [di9t60 30ty: o06 Gr8656316Gr6184 40 Enur 07 o1 8 2E01656t61 d9ty: o1 89d2337618025a ed 40 sity: 6.6 44283646261 d9ty: o1 40t84148899478417440 6503111.69547427556031113569t6.2 o143791 dft>26066480040 131-1318868565-574E9r32 030ty: o00294574E5654301742040 6503111. 1111155858331 6>: 24o060u50E6380364h8_(3 40 : 07o#o# 00e4435803 3078h130 y: o06 2501578273624460340 86r 07o# C29606929107+dim 07o# Charge [9.356203130ty: o06 1976996717444460340 86r 07o# C70382941522.acy: e -13l spin)203130ty: o06 1976996717444460340 86r 07o Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460340 86r 07o# C0C52817arg8: 24t_6t47.55162.ft>4822530 oo5081203290037301 oo140 86r 07o# Ch8c61236106om] (beta 21ul995828203130 oo60 -t0769645t0321 8140 86r 07o# Charge [bo9t6.2 1e -13l spin) 4822530t459o3270E16653203771G9arge340 86r 07o Ec14744477668: 24t_6t47.55162.f203130t459o3270E16653203771G9arge340 86r 07o69arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge340 : 07o#o# 716l1c277017.6 30t44d36d4 1.525451402026 131#40 : 07o#o# 030092t5663h.6 1312E8 3481 86 9165034rt.6909374460172 078h1394975_881m523 t8.1072 : 24t_6t47.55162.ft56203130ty: o06 1976996717444460340 86r 07o69 0 30144757.6 1314. 344477E0169078h130 4 _145503g6r72dft9t6.2 1e -13l spin) 26066480040 131-1318868565-574E9r32 030t31-E95070294574E64ge581742040 Enur 07 1111156383ge [bo>: 24o060u50E6380364h8_(3 40 131-131 E997196007887078h130 y: o06 2501578273624460340 86r 07o# C285r76 8 56om] (beta 21ul995828 4822530t459o3270E16653203771G9arge340 86r 07o Ec70e8e063643d 24t_6t47.55162.f203130t459o3270E16653203771G9arge340 33 07o#69arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge340 131-131# 716751654138 1330t44d36d4 1.525451402026 131#40 131-1318n: 6078406892+07882482.8116c215418872396rto# 102bo9653809113520racy: e oo508 1356203130t131-0E-.384057874740218_(3640 86r 072227869383071C1.6 1312E6930e443805465034rt.6909679 9 442 rge [89t6.2 1e -13l spin) : 24t_6t47.55162.ft56203130ty: o06 1976996717444460340 33 07o#697 279914d446.6 1314 5365702o76E4078h130 4 _1457976ge 311356>: 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8140 Enur 07o# 358639940889.6 13017.11 570920975.6 1317oi7198074 47 +dim20racy: e oo508 13119.730t459o3270E16653203771G9arge340 sity: 60racy:ge [d20racy: 0910356 1315154431112310504 13101281621o2+7631 10C27- 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+7631 10C43 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+7631 10C51- 342354459051 oo508 13119.739ty: o1 81653203771G9arge341 Enur 07o# Charge [d20racy30ty: o06 Gr7452614741752 41 Enur 07 o1 8 837254461 d9ty: o1 89d2337618025a ed 41 Enur 07o# 5453944537: 30t31-E950749_924265925598417441 Enur 07 5t547484941276om] 30ty: o143791 dft>26066480041 Enur 07o8868565-574E9r32 030t31-E95070294574E64ge581742041 Enur 07 1111145283211356>: 24o060u50E6380364h8_(3 41 Enur 07o# 108194515253078h130 y: o06 2501578273624460341 Enur 07 o228422534918: 24t_6t47.55162.ft>4822530ty: o06 1976996717444460341 Enur 07 o271567C35752.acy: e -13l spin)203130ty: o06 1976996717444460341 Enur 07 Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460341 Enur 07 o201698629516om] (beta 21ul995828 47850+0211068625i294973324372396rt_4 7472771855811356>: 24t_6t47.55162.ft56203130ty: o06 1976996717444460341 Enur 07 5t55823110C441.6 1314.5587228605902 54906 4 _1460593571311356>: 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8141 Enur 07o# 392608 309558(716rtG7Ec77024801972.6 1317oi92763g0412 +dim20racy: e oo508 13119.730t459o3270E16653203771G9arge341 Enur 07o0racy:ge [d20racy: 0910356 1315154431112310504 13101281621o2+7631 C6418 -3.481154323010(56357ra ed density: o1 81315154431112310504 13101281621o2+7631 C63619 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+7631 C63608 -3.481154323010541546ra ed density: o1 81653203771G9arge341 -00r 07o# Charge [d20r6.230t oo6.606 Gr7441E7220oo60 41.-00r 07 o1 8949253043d d9ty: o1 89d2337618025a ed 41 -00r 07o# 441a43282: 30t31-E950749_924265925598417441 -00r 07 695474551617 3rge 30ty: o143791 dft>26066480041 -00r 07o8868565-574E9r32 030t31-E95070294574E64ge581742041 -00r 07 1111146091331 6>: 24o060u50E6380364h8_(3 41 62031 o# 1 11356259t078h130 y: o06 2501578273624460341 62031 07oe2772bo98682: 24t_6t47.55162.ft>4822530ty: o06 1976996717444460341 62031 07oe 22608l1988: 24t_6t47.55162.f203130ty: o06 1976996717444460341 62031 0 Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460341 62031 07oe01r76 77421om] (beta 21ul995828 4822530ty: o06 1976996717444460341 62031 o8 156594365083d1 5E8o2E5694187i664872396rto# 1094283784226ge [89t6.2 1e -13l spin)356203130 oo60 -t0769645t0321 8141 62031 o2E5321800007748(716rtG7E349325harg61.6 1312ECh9594315563rge 20racy: e oo508 1356203130t44d36d40E1665228310514arge341 62031 o4.3321087har02+07882484.09205332>53 2 54906 4 7112414361311356>: 24t_6t47.55162.ft203130ty: o06 1976996717444460341 62031 o# C2357187C6002.335E8o# i664386375 [2 54906 4 _12522143608racy 30ty: e -13l spin) 203130 oo50 -47857-13110oo60341 62031 o9.2 44837358t.6 1312E97650715 904.6 130G4.46213 607202racy200racy: e oo508 203130t459o3270E16653203771G9arge341 62031 o8 077136460208d0788248625483318256222 54906 4 74 C24720 0113569t6.2 1e -13l spin) 475i2571rge 30ty: o0 89d2337618025a ed 41 sity: 6.6 9t4419723rge 30ty: o0 40t84148899478417441 Enur 07 69547498031147racy 30ty: o143791 dft>26066480041 sity: 68868565-574E9r32 030t31-E95070294574E64ge581742041 6503100 1111156111031 6>: 24o060u50E6380364h8_(3 41 131-1316299h9170345 82 54906 y: o06 2501578273624460341 sity: o226608>4319t6.2 1e -13l spin) t>4822530ty: o06 1976996717444460341 sity: o21 8859C7526113507o# Charge [9.3203130ty: o06 1976996717444460341 sity: Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460341 sity: o239663433476om] (beta 21ul995828356203130 oo60 -t0769645t0321 8141 86r 07o# Chdi26275568: 24t_6t47.55162.f203130 oo60 -t0769645t0321 8141 sity: ECharge [bo9t6.2 1e -13l spin) 4822530 oo60 -t0769645t0321 8141 sity: 62o75375 5174918(716rtG 32 arg18701.6 1312E23466417679 rge 20racy: e oo508 1356203130t44d36d40E1665228310514arge341 86r 07o4.921065339669.6 1314.423963558 3i078h130 4 7072463455ddft9t6.2 1e -13l spin) 26066480041 sity: 68868565-574E9r32 030t31-E95070294574E64ge581742041 6503111. 1111159073031 6>: 24o060u50E6380364h8_(3 41 86r 07o699702b6728623078h130 y: o06 2501578273624460341 86r 07o# C21623c65177+dim 07o# Charge [9.356203130ty: o06 1976996717444460341 86r 07o# C1 86600549331 07o# Charge [9.3203130ty: o06 1976996717444460341 86r 07o Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460341 86r 07o# C00h43762595: 24t_6t47.55162.ft>4822530 oo60 -t0769645t0321 8141 86r 07o# Ch9300d4244 0 [b 07o# Charge [9.203130 oo60 -t0769645t0321 8141 86r 07o ECharge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft203130ty: o06 1976996717444460341 86r 07 09471h8)00e43_+07882484.1152621752118(716rt_4 3125C703440ddft9t6.2 1e -13l spin) : 24t_6t47.55162.ft56203130ty: o06 1976996717444460341 86r 07o6932r683967987.6 1314. 76a297380282 54906 4 _14728769920acy: 30ty: e -13l spin) 56203130 oo60 -t0769645t0321 8141 sity: 6.642094t24411765034rt.7E5r7691446302.6 1317o9419008566786ge [89t6.2 1e -13l spin)3119.730t459o3270E16653203771G9arge341 : 07o#o89t6.2ge [d20racy: 0910356 1315154431112310504 13101281621o2+7631 45440 - 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+7631 453863- 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+7631 453901- 342354459051 oo508 13119.739ty: o1 81653203771G9arge341 Enur 07o# Charge [di9t6.230ty: o06 Gr87560664r6184 41 Enur 07 o1 8889575563rge 30ty: o0 89d2337618025a ed 41 sity: 6.6 37c289019acy:30ty: o049_924265925598417441 Enur 07 6954741259har6om] 30ty: o143791 dft>26066480041 131-1318868565-574E9r32 030t31-E95070294574E64ge581742041 Enur 07 1111166367631 6>: 24o060u50E6380364h8_(3 41 131-131 E8h7r50745021+078130 y: o06 2501578273624460341 86r 07o# C26196305676om] (beta 21ul995828356203130ty: o06 1976996717444460341 86r 07o# C737 356c2148acy: e -13l spin)203130ty: o06 1976996717444460341 86r 07o Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460341 86r 07o# C001691 449t6.2 1e -13l spin) t>4822530 oo60 -t0769645t0321 8141 86r 07o# Ch98e0604600acy:24t_6t47.55162.f203130 oo5081203290037301 oo141 86r 07o# Charge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft56203130ty: o06 1976996717444460341 33 07o#693 8647171688.6 1314. 7r7659565682 54906 4 _1476593483ddft9t6.2 1e -13l spin) 26066480042 Enur 07o8868565-574E9r32 030t31-E95070294574E64ge581742042 Enur 07 1111158959211356>: 24o060u50E6380364h8_(3 42 Enur 07o6.20rc34816023078h130 y: o06 2501578273624460342 Enur 07 o225045188640acy:24t_6t47.55162.f356203130ty: o06 1976996717444460342 Enur 07 o274544732 a 0 [b 07o# Charge [9.203130t131-0E-.384057874740218_(3642 Enur 07 Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460342 Enur 07 oCh9318013003: 24t_6t47.55162.ft>4822530 oo5081203290037301 oo142 Enur 07 o2056216bo040acy:24t_6t47.55162.f203130 oo50 -47857-13110oo60342 Enur 07 ECharge [bo9t6.2 1e -13l spin) 4822530t459o3270E16653203771G9arge342 Enur 07 Ec7521642202031 07o# Charge [9.319.730t131-0E-049 131o# 6568_(3E42 Enur 07 5targe [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge342 Enur 07o# 719611305323078h30t44d36d4 1.525451402026 131#42 Enur 07o# 0 [795632311.6 6rt12E77122415144372396rto# 0746697 32 3rge 20racy: e oo508 1356203130ty: o06 1976996717444460342 Enur 07 Ec26276562088.6 1312E3736 496832772396rto# 183807413691rge [89t6.2 1e -13l spin) : 24t_6t47.55162.ft203130ty: o06 1976996717444460342 Enur 07 oCh5832271971.6 1314.8 4438 1773[2 54906 4 _126459715h50acy 30ty: e -13l spin) 203130 oo60 -t0769645t0321 8142 Enur 07o# 32 269687699078h130862274702617832.6 130G4.4983562920956ge [89t6.2 1e -13l spin)19.730t131-0E-049 131o# 6568_(3E42 Enur 07o# 786757491C90+07882486251231236269 136rt_4 7369n179320acy: 30ty: e -13l spin) 56203130ty: o06 1976996717444460342 Enur 07 .64 6423924747.6 1314. 675773 7029078h130 4 _1430977043.8acy 30ty: e -13l spin) 56203130 oo60 -t0769645t0321 8142 Enur 07o# 3829872929082 54906G7.15 [d45C4 7 e0211068# 976133855163+dim20racy: e oo508 13119.730t459o3270E16653203771G9arge342 Enur 07o0racy:ge [d20racy: 0910356 1315154431112310504 13101281621o2+7631 53863d -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+7631 539488- 342354459051 oo508 13119.739ty: o1 81653203771G9arge342 -00r 07o# Charge [d20r6.230t oo6.606 Gr7441E7220oo60 42.-00r 07 o1 882857548461 d9ty: o1 89d2337618025a ed 42 -00r 07o# 3102b791331 d9ty: o1 40t84148899478417442 -00r 07 69547346608600acy: 30ty: o143791 dft>26066480042 -00r 07o8868565-574E9r32 030t31-E95070294574E64ge581742042 -00r 07 11111585805racy 30ty: o060u50E6380364h8_(3 42 -00r 07o6 9752214176 8078h130 y: o06 2501578273624460342 62031 07oe26121207315: 24t_6t47.55162.ft>4822530ty: o06 1976996717444460342 62031 07oe 3868623355: 24t_6t47.55162.f19.730ty: o06 1976996717444460342 62031 0 Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460342 62031 07oe00003625889. 24t_6t47.55162.ft>4822530 oo5081203290037301 oo142 62031 07oCh9986083155: 24t_6t47.55162.f19.730 oo5081203290037301 oo142 62031 0 ECharge [bo9t6.2 1e -13l spin) 4822530t459o3270E16653203771G9arge342 62031 0 Ec7385470657031 07o# Charge [9.319.730t131-0E-049 131o# 6568_(3E42 62031 05targe [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge342 62031 o# 72r613788187.6 30t44d36d4 1.525451402026 131#42 62031 o8 016b22116017d1 5E8o2E55639633034865034rt.69094156324928rge 20racy: e oo508 1356203130ty: o06 1976996717444460342 62031 o4.3850 2441a70.6 1312E11856091474372396rto# 14 4710i547 rge [89t6.2 1e -13l spin) : 24t_6t47.55162.ft56203130ty: o06 1976996717444460342 62031 05t416710622471.6 1314.5715h76193g82 54906 4 _1483621753311356>: 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8142 -00r 07o# 3872i5417c282 54906G7.20233691110a: 135E8o# 9>478865 069rge 200racy: e oo508 3119.730t459o3270E16653203771G9arge342 -00r 07o00racyge [d20racy: 0910356 1315154431112310504 13101281621o2+7631 c6995 - 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+7631 c68544- 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+7631 c68551 -3.481154323010541546ra ed density: o1 81653203771G9arge342 Enur 07o# Charge [di9t6.230ty: o06 Gr749081925a ed 42 Enur 07 o1 8815 9603261 d9ty: o1 89d2337618025a ed 42 sity: 6.6 2arge5920acy:d9ty: o1 40t84148899478417442 Enur 07 6954737031438626.2o>: 24o o143791 dft>26066480042 sity: 68868565-574E9r32 030t31-E95070294574E64ge581742042 6503100 11111547479racy 30ty: o060u50E6380364h8_(3 42 86r 07o# 013547867700078h130 y: o06 2501578273624460342 sity: o226cy 57138626.224t_6t47.55162.ft>4822530ty: o06 1976996717444460342 sity: o21 987296C74: 24t_6t47.55162.f19.730ty: o06 1976996717444460342 sity: Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460342 86r 07o# Chd8n1765281om] (beta 21ul995828 4822530t459o3270E16653203771G9arge342 sity: Ec7417524034861 07o# Charge [9.319.730t131-0E-049 131o# 6568_(3E42 Enur 07 69arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge342 86r 07o# 722583540331.6 30t44d36d4 1.525451402026 131#42 86r 07o o160318547386.6 1312E38093858889772396rto# 030370208183rge 20racy: e oo508 1356203130ty: o06 1976996717444460342 sity: 6.6711021939241.6 630G4 918961a7716165034rt.6906867822780 rge [89t6.2 1e -13l spin) 478070dim20racy: e oo508 1t>4822530t459o3270E16653203771G9arge342 86r 07o5.9057356i720 +07882486230947239159 136rt_4 7121116138311356>: 24t_6t47.55162.ft203130ty: o06 1976996717444460342 sity: 62o535620 98220+0788248620386368635218(716rt_4 31361a1a16790acy 30ty: e -13l spin) 203130 oo60 -t0769645t0321 8142 Enur 07o# C13117418937078h13015.166c74145869078h130G4.3c3324713455rge [89t6.2 1e -13l spin)19.730t131-0E-049 131o# 6568_(3E42 86r 07o# 51540882E044+0788248620930094i625 2 54906 4 7328619184211356>: 24t_6t47.55162.ft56203130ty: o06 1976996717444460342 Enur 07 69538644239297.6 1314. 652598744872 54906 4 _1487878995811356>: 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8142 Enur 07o# 3456nur 9159078h130G6o941 91118960.6 1314.009630658169rge 200racy: e oo508 3119.730t459o3270E16653203771G9arge342 86r 07o00racyge [d20racy: 0910356 1315154431112310504 13101281621o2+7631 533g61 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+7631 53471 - 342354459051 oo508 13119.739ty: o1 81653203771G9arge342 Enur 07o# Charge [di9t60 30ty: o06 Gr8656316Gr6184 42 Enur 07 o1 88155_168461 d9ty: o1 89d2337618025a ed 42 sity: 6.6 302667015rge 30ty: o0 40t84148899478417442 6503111.6954740017494826.2o>: 24o o143791 dft>26066480042 sity: 68868565-574E9r32 030t31-E95070294574E64ge581742042 6503111. 1111152313331 6>: 24o060u50E6380364h8_(3 42 : 07o#o# 037493501547078h130 y: o06 2501578273624460342 86r 07o# C2565176108726.224t_6t47.55162.ft>4822530ty: o06 1976996717444460342 86r 07o# C14 8850958331 07o# Charge [9.3203130ty: o06 1976996717444460342 86r 07o Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460342 86r 07o# Ch946Cha9668: 24t_6t47.55162.f 4822530t459o3270E16653203771G9arge342 86r 07o Ec74315138960.1 07o# Charge [9.319.730t131-0E-049 131o# 6568_(3E42 86r 07o69arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge342 : 07o#o# 720991c25007.6 30t44d36d4 1.525451402026 131#42 sity: 6.6055971 5690h.6 1312E4352406016b772396rto# 02356t761512racy200racy: e oo508 : 24t_6t47.55162.ft203130ty: o06 1976996717444460342 sity: 6.679220763669 +0788248621033135251548(716rt_4 3131i72204480acy 30ty: e -13l spin) 203130 oo60 -t0769645t0321 8142 sity: 6.60[di1351183672396rt8627[7448172080.6 130G4.45108722 329113520racy: e oo508 1203130t459o3270E16653203771G9arge342 : 07o#o# 35377790067 +0788248624845276319 872396rt_4 307152323ddft9t6.2 1e -13l spin) : 24o o143791 dft>26066480042 131-1318868565-574E9r32 030t31-E95070294574E64ge581742042 Enur 07 1111152880631 6>: 24o060u50E6380364h8_(3 42 33 07oo# 322C0230485078h130 y: o06 2501578273624460342 86r 07o# C262518543a 0 [b 07o# Charge [9. 4822530 oo60 -t0769645t0321 8142 86r 07o# Ch9741026189. 24t_6t47.55162.f203130 oo60 -t0769645t0321 8142 86r 07o# Charge [bo9t6.2 1e -13l spin) 26066480043 Enur 07o8868565-574E9r32 030t31-E95070294574E64ge581742043 Enur 07 1111154870331 6>: 24o060u50E6380364h8_(3 43 Enur 07o# 012323 7c23t078h130 y: o06 2501578273624460343 Enur 07 oe26158462762: 24t_6t47.55162.ft>4822530ty: o06 1976996717444460343 Enur 07 oe7383g40[d08: 24t_6t47.55162.f203130ty: o06 1976996717444460343 Enur 07 Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460343 Enur 07 oey:3263238070dim24t_6t47.55162.ft>4822530 oo60 -t0769645t0321 8143 Enur 07 o12116338523ddft924t_6t47.55162.f203130 oo60 -t0769645t0321 8143 Enur 07 ECharge [bo9t6.2 1e -13l spin) 4822530t459o3270E16653203771G9arge343 Enur 07 Ec73494793g45: 24t_6t47.55162.f19.730t131-0E-049 131o# 6568_(3E43 Enur 07 .6arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge343 Enur 07o# 7294315d4508 1330t44d36d4 1.525451402026 131#43 Enur 07 4 315237532998.6 1312E19e22501311465034rt.9.43926405e937.6 30t44d36 e oo508 26066480043 -00r 07o8868565-574E9r32 030t31-E95070294574E64ge581742043 -00r 07 111116 613031 6>: 24o060u50E6380364h8_(3 43 62031 o67bo9896t7695t078h130 y: o06 2501578273624460343 62031 07oe2537927731726.224t_6t47.55162.ft>4822530ty: o06 1976996717444460343 62031 07oe74610 93352.acy: e -13l spin)203130ty: o06 1976996717444460343 62031 0 Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460343 62031 07oCh9803682510acy:24t_6t47.55162.f356203130 oo5081203290037301 oo143 62031 07oe00186026533113524t_6t47.55162.f203130 oo60 -t0769645t0321 8143 62031 0 ECharge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft203130ty: o06 1976996717444460343 62031 o# C9940869153i078h630G4.6e [1770236672396rt_4 _140816919 87acy 30ty: e -13l spin) 203130 oo60 -t0769645t0321 8143 62031 1# 2r61922c2659.6 1314.938d05183849078h130G4.3c85621432070dim20racy: e oo508 1203130t459o3270E16653203771G9arge343 62031 o# 072111319811+07882486246815e905477.6 6rt_4 72506508041113569t6.2 1e -13l spin) 56203130ty: o06 1976996717444460343 62031 0# 62095981461.6 1314.554 715361672 54906 4 _14994i6542211356>: 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8143 62031 1.6arg24038022772396rto6.5895322C5121.6 1314.0760214847136ge [89t6.2 1e -13l spin)3119.730t459o3270E16653203771G9arge343 62031 189t6.2ge [d20racy: 0910356 1315154431112310504 13101281621o2+7631 782803- 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+7631 78287 - 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+7631 782899 -3.481154323010541546ra ed density: o1 81653203771G9arge343 Enur 07o# Charge [di9t6.230ty: o06 Gr749081925a ed 43 Enur 07 o1 8834583802+dimd9ty: o1 89d2337618025a ed 43 sity: 6.6 325h4149531 30ty: o049_924265925598417443 Enur 07 695474430098356.2 30ty: o143791 dft>26066480043 sity: 68868565-574E9r32 030t31-E95070294574E64ge581742043 6503100 1111163439631 6>: 24o060u50E6380364h8_(3 43 sity: 667b26630371575078h130 y: o06 2501578273624460343 sity: o22625954286126.224t_6t47.55162.ft>4822530ty: o06 1976996717444460343 sity: o21 730327d0 0 [b 07o# Charge [9.203130t131-0E-.384057874740218_(3643 sity: Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460343 sity: o208149008619. 24t_6t47.55162.ft>4822530 oo5081203290037301 oo143 86r 07o# Ch4740200425: 24t_6t47.55162.f19.730 oo5081203290037301 oo143 sity: ECharge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft56203130ty: o06 1976996717444460343 sity: 1.547091635729.6 1314.5621argC451672396rt_4 _1502699211711356>: 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8143 Enur 07o# C9623198622572396rto6.704957123202r6 1314.0917286216136ge [89t6.2 1e -13l spin)3119.730t459o3270E16653203771G9arge343 86r 07o00racyge [d20racy: 0910356 1315154431112310504 13101281621o2+7631 91478e -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+7631 915521 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+7631 915511- 342354459051 oo508 13119.739ty: o1 81653203771G9arge343 Enur 07o# Charge [di9t60 30ty: o06 Gr8656316Gr6184 43 Enur 07 o1 8846599253d d9ty: o1 89d2337618025a ed 43 sity: 6.6 33762092 racy30t31-E9507 40t84148899478417443 6503111.6954744086220racy: e o o143791 dft>26066480043 sity: 68868565-574E9r32 030t31-E95070294574E64ge581742043 6503111. 11111arg749racy 30ty: o060u50E6380364h8_(3 43 sity: 66o8532773708382 54906 y: o06 2501578273624460343 86r 07o# C2579562038626.224t_6t47.55162.ft>4822530ty: o06 1976996717444460343 86r 07o# C141ge2cy 74: 24t_6t47.55162.f19.730ty: o06 1976996717444460343 86r 07o Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460343 86r 07o# C0102b043040acy:24t_6t47.55162.f356203130 oo60 -t0769645t0321 8143 86r 07o# Ch8960166003: 24t_6t47.55162.f203130 oo50 -47857-13110oo60343 86r 07o ECharge [bo9t6.2 1e -13l spin) 4822530t459o3270E16653203771G9arge343 86r 07o Ec7315986628726.224t_6t47.55162.f203130t459o3270E16653203771G9arge343 86r 07o69arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge343 : 07o#o# 730d42905358 1330t44d36d4 1.525451402026 131#43 6503111. 7716817gC751.6 1312E52682ar5ge 0.6 130G8.008c74067 33.6 30t44d36 e oo508 478>53 8639.6 130G8.022631292926650330t44d36 e oo508 : 24t_6t47.55162.ft203130 oo60 -t0769645t0321 8143 86r 07 8.17217c2008c6+07882483.9871332 27872 549068# 969682 80930rge [89t6.2 1e -13l spin)203130t459o3270E16653203771G9arge343 86r 07o69980860862460+0211068624664432o7C9372396rt_4 2162005931113569t6.2 1e -13l spin) 56203130ty: o06 1976996717444460343 86r 07o1 596601361520.6 1314.55775628278672396rt_4 _1509231_15311356>: 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8143 Enur 07o# C863 941162672396rto6.6022 3517588.6 1314.100658022607+dim20racy: e oo508 13119.730t459o3270E16653203771G9arge343 : 07o#o89t6.2ge [d20racy: 0910356 1315154431112310504 13101281621o2+76311[bo931 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+76311[b 747- 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+76311[b 768- 342354459051 oo508 13119.739ty: o1 81653203771G9arge343 Enur 07o# Charge [di9t6.230ty: o06 Gr87560664r6184 43 Enur 07 o1 88 217883d d9ty: o1 89d2337618025a ed 43 sity: 6.6 37319t10031 d9ty: o1 40t84148899478417443 Enur 07 69547488806797racy 30ty: o143791 dft>26066480043 131-1318868565-574E9r32 030t31-E95070294574E64ge581742043 Enur 07 11111746135racy 30ty: o060u50E6380364h8_(3 43 131-1316 _14ge12071112 54906 y: o06 2501578273624460343 86r 07o# C2544929545 0 [b 07o# Charge [9. 4822530t459o3270E16653203771G9arge343 86r 07o Ec73387294179.6.224t_6t47.55162.f203130t459o3270E16653203771G9arge343 33 07o#69arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge343 33 07oo# 37411930374 1330t44d36d4 1.525451402026 131#43 Enur 07 60544474310.6 5E8o2o757763733552.6 130G8.519440di9616650330t44d36 e oo508 : 24t_6t47.55162.ft203130 oo60 -t0769645t0321 8143 86r 07 o220[di6961612e0211068# 371527026011.6 130G4.1458055637436ge [89t6.2 1e -13l spin)19.730t131-0E-049 131o# 6568_(3E43 131-1316 112 82549800+021106862474871240647.6 6rt_4 7198121439811356>: 24t_6t47.55162.ft56203130ty: o06 1976996717444460343 86r 07o1 51293162-651.6 1314.5611354309118(716rt_4 31512663333311356>: 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8143 Enur 07o# Cb 76813921372396rto6.80 715028501.6 1314.115341835866rge [89t6.2 1e -13l spin)3119.730t459o3270E16653203771G9arge343 33 07oo89t6.2ge [d20racy: 0910356 1315154431112310504 13101281621o2+763112r684d -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+763112r6947- 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+763112r6961 -3.481154323010541546ra ed density: o1 81653203771G9arge344 Enur 07o# Charge [d20racy30ty: o06 Gr7452614741752 44 Enur 07 o1 89023c61g3d d9ty: o1 89d2337618025a ed 44 Enur 07o# 4010a297331 d9ty: o1 40t84148899478417444 Enur 07 .6547516b24779racy 30ty: o143791 dft>26066480044 Enur 07o8868565-574E9r32 030t31-E95070294574E64ge581742044 Enur 07 1111176258331 6>: 24o060u50E6380364h8_(3 44 Enur 07o6.[d244331 11272396rt_y: o06 2501578273624460344 Enur 07 oe26337475179.6.224t_6t47.55162.f 4822530 oo5081203290037301 oo144 Enur 07 o127403-65580acy:24t_6t47.55162.f203130 oo60 -t0769645t0321 8144 Enur 07 ECharge [bo9t6.2 1e -13l spin) 4822530t459o3270E16653203771G9arge344 Enur 07 Ec71 91451072+6.224t_6t47.55162.f203130t459o3270E16653203771G9arge344 Enur 07 .6arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge344 Enur 07o# 788647451185.6 30t44d36d4 1.525451402026 131#44 Enur 07 # 9583328643552.335E8o2E765135415419.6 130G8.2085482E0759.6 30t44d36 e oo508 : 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8144 Enur 07o# C8761504657265034rt.7E052C74589370.6 1314.1232813 7847+dim20racy: e oo508 13119.730t459o3270E16653203771G9arge344 Enur 07o89t6.2ge [d20racy: 0910356 1315154431112310504 13101281621o2+7631135531e -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+76311356 89 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+76311356 89 -3.481154323010541546ra ed density: o1 81653203771G9arge344 -00r 07o# Charge [d20r6.230t oo6.606 Gr7441E7220oo60 44.62031 07o1 89Cha1904826.2d9ty: o1 89d2337618025a ed 44 -00r 07o# 43163448 racy30t31-E9507 40t84148899478417444.-00r 07 69547578655675rge 30ty: o143791 dft>26066480044 -00r 07o8868565-574E9r32 030t31-E95070294574E64ge581742044.-00r 07 1111170 [7731 6>: 24o060u50E6380364h8_(3 44 62031 o678582491849112 54906 y: o06 2501578273624460344.62031 07o2C596445642-om] (beta 21ul995828 4822530 oo60 -t0769645t0321 8144 62031 07oCh72[di31 08: 24t_6t47.55162.f203130 oo60 -t0769645t0321 8144 62031 0 ECharge [bo9t6.2 1e -13l spin) 4822530t459o3270E16653203771G9arge344 62031 0 Ec713 c215258+6.224t_6t47.55162.f203130t459o3270E16653203771G9arge344 62031 0.6arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge344 62031 o# 7 86r3151380078h30t44d36d4 1.525451402026 131#44 62031 0# 7di328541823.6 1312E84833199560165034rt.7E736 92071168650330t44d36 e oo508 : 24t_6t47.55162.ft56203130ty: o06 1976996717444460344 62031 0.6534C25620947.6 1314.5603630181303 54906 4 _15256232o7111356>: 24t_6t47.55162.ft26066480044 sity: 68868565-574E9r32 030t31-E95070294574E64ge581742044 6503100 1111173493031 6>: 24o060u50E6380364h8_(3 44 sity: 6678260115804212 54906 y: o06 2501578273624460344.sity: o22558 3+6c64: 24t_6t47.55162.f356203130ty: o06 1976996717444460344 sity: o21440dc74206om] (beta 21ul995828203130ty: o06 1976996717444460344 sity: Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460344 sity: o20arge8d7544: 24t_6t47.55162.f356203130 oo60 -t0769645t0321 8144 86r 07o# Ch70863110008 24t_6t47.55162.f19.730 oo60 -t0769645t0321 8144 86r 07o ECharge [bo9t6.2 1e -13l spin) 4r5ge4672396rt_4 _1531551 30311356>: 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8144 Enur 07o# C 43 27073182 54906G7.892322481071.6 1314.145163616611rge 200racy: e oo508 3119.730t459o3270E16653203771G9arge344 86r 07o00racyge [d20racy: 0910356 1315154431112310504 13101281621o2+7631161622d -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+76311615851 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+7631161585 - 342354459051 oo508 13119.739ty: o1 81653203771G9arge344 Enur 07o# Charge [di9t60 30ty: o06 Gr8656316Gr6184 44 Enur 07 o1 893187246726.2d9ty: o1 89d2337618025a ed 44 sity: 6.6 4331 6522+dimd9ty: o1 40t84148899478417444 6503111.6954759546800.8acy 30ty: o143791 dft>26066480044 sity: 68868565-574E9r32 030t31-E95070294574E64ge581742044 6503111. 11111aarg4211356>: 24o060u50E6380364h8_(3 44 sity: 66o832 746185192 54906 y: o06 2501578273624460344. 86r 07o# C2654bo98942: 24t_6t47.55162.ft>4822530ty: o06 1976996717444460344 86r 07o# C13440821 27om] (beta 21ul995828203130ty: o06 1976996717444460344 86r 07o Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460344 86r 07o# C04547569355: 24t_6t47.55162.ft>4822530 oo60 -t0769645t0321 8144 86r 07o# Ch544213d6898 24t_6t47.55162.f19.730 oo60 -t0769645t0321 8144 86r 07o ECharge [bo9t6.2 1e -13l spin) 26066480044 131-1318868565-574E9r32 030t31-E95070294574E64ge581742044 Enur 07 1111168168111356>: 24o060u50E6380364h8_(3 44 131-1316 _743951692992 54906 y: o06 2501578273624460344. 86r 07o# C25835707[75: 24t_6t47.55162.ft>4822530ty: o06 1976996717444460344 86r 07o# C74104162895: 24t_6t47.55162.f19.730ty: o06 1976996717444460344 86r 07o Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460344 86r 07o# C04422182405: 24t_6t47.55162.ft>4822530 oo60 -t0769645t0321 8144 86r 07o# Ch55675266408 24t_6t47.55162.f19.730 oo60 -t0769645t0321 8144 86r 07o# Charge [bo9t6.2 1e -13l spin) 535: 24t_6t47.55162.f19.730t131-0E-049 131o# 6568_(3E44 33 07o#69arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge344 33 07oo# 44220563131078h30t44d36d4 1.525451402026 131#44 33 07o#2.768917615903.6 1313.121311411949.6 130G8.374844r61742.6 30t44d36 e oo508 : 24t_6t47.55162.ft56203130ty: o06 1976996717444460344 86r 07o1E736139290998.6 1314.622941521959078h130 4 _1 433137294 .2 69t6.2 1e -13l spin) 26066480045 Enur 07o8868565-574E9r32 030t31-E95070294574E64ge581742045 Enur 07 11111683365racy 30ty: o060u50E6380364h8_(3 45 Enur 0716 _1766109422272396rt_y: o06 2501578273624460345 Enur 07 o22556310a21626.224t_6t47.55162.ft>4822530ty: o06 1976996717444460345 Enur 07 o2 4421762454: 24t_6t47.55162.f19.730ty: o06 1976996717444460345 Enur 07 Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460345 Enur 07 o204784 92695: 24t_6t47.55162.f : 24t_6t47.55162.ft56203130ty: o06 1976996717444460345 Enur 07 .6[d4558177282.6 1314.641112827243.6 130 4 _1 41 71452811356>: 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8145 Enur 07o.6559381388849078h130G7E5 6909237394.6 1314.182195936701rge [89t6.2 1e -13l spin)3119.730t459o3270E16653203771G9arge345 Enur 07189t6.2ge [d20racy: 0910356 1315154431112310504 13101281621o2+76311806244- 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+76311806163- 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+76311806164- 342354459051 oo508 13119.739ty: o1 81653203771G9arge345 -00r 07o# Charge [d20r6.230t oo6.606 Gr7441E7220oo60 45.62031 07o1 88_12542416.2 30ty: o0 89d2337618025a ed 45 -00r 07o# 38 C72511racy30t31-E9507 40t84148899478417445 -00r 07 695475186320r.8acy 30ty: o143791 dft>26066480045 -00r 07o8868565-574E9r32 030t31-E95070294574E64ge581742045 -00r 07 111116 82 4racy 30ty: o060u50E6380364h8_(3 45 62031 o67bo282225132672396rt_y: o06 2501578273624460345 62031 07o2C6ea258904826.224t_6t47.55162.ft>4822530ty: o06 1976996717444460345 62031 07oe738072_1622.acy: e -13l spin)203130ty: o06 1976996717444460345.62031 0 Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460345 62031 07oe061224 4514: 24t_6t47.55162.f356203130 oo60 -t0769645t0321 8145 62031 07o1938673 45308 24t_6t47.55162.f19.730 oo60 -t0769645t0321 8145 62031 0 ECharge [bo9t6.2 1e -13l spin) 4822530t459o3270E16653203771G9arge345 62031 0 Ec67har586152: 24t_6t47.55162.f19.730t131-0E-049 131o# 6568_(3E45 62031 0.6arge [dim20racy: e oo508 13119.730t459o3270E16653203771G9arge345 62031 o# 454428d4553078h30t44d36d4 1.525451402026 131#45 62031 o7o124350689Cha2.335E8o o410402788329.6 130G9 494011392903.6 30t44d36 e oo508 566779078h13081.8687 74022671135[89t6.2 1e -13l spin) : 24t_6t47.55162.ft203130ty: o06 1976996717444460345.62031 03.5553i6566487.6 6E8o2E46669038 665.6 130 4 _111257995 87acy 30ty: e -13l spin) 203130 oo60 -t0769645t0321 8145 62031 o8 4 91C5211163.6 5E8o6o20a362738961.6 1314.212799205[bo113520racy: e oo508 1203130t459o3270E16653203771G9arge345 62031 o5 63263112[d45+07882486246560108672g.6 6rt_4 70793g0431511356>: 24t_6t47.55162.ft56203130ty: o06 1976996717444460345 62031 0.69345792c2602.6 1314.6486841684 8078h130 4 _15529312769acy:6>: 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8145 -00r 07o# 1177937350842 5490687E463150367570.6 1314.113842067856rge [89t6.2 1e -13l spin)3119.730t459o3270E16653203771G9arge345 -00r 07o89t6.2ge [d20racy: 0910356 1315154431112310504 13101281621o2+7631171 65 - 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+76311209551 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+76311209547- 342354459051 oo508 13119.739ty: o1 81653203771G9arge345 Enur 07o# Charge [di9t6.230ty: o06 Gr749081925a ed 45 Enur 07 o1 887 1799566.2 30ty: o0 89d2337618025a ed 45 sity: 6.6 371347675rge 30t31-E9507 40t84148899478417445 Enur 07 69547481123687racy 30ty: o143791 dft>26066480045 sity: 68868565-574E9r32 030t31-E95070294574E64ge581742045 6503100 11111647 74racy 30ty: o060u50E6380364h8_(3 45 sity: 667b1344223696t078h130 y: o06 2501578273624460345.sity: o225042887682: 24t_6t47.55162.ft>4822530ty: o06 1976996717444460345 sity: o214dc7482638+6.224t_6t47.55162.f203130ty: o06 1976996717444460345 sity: Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460345 sity: o20547c67938626.224t_6t47.55162.ft>4822530 oo60 -t0769645t0321 8145 86r 07o# Ch4 15o2965 0 [b 07o# Charge [9.203130 oo60 -t0769645t0321 8145 86r 07o ECharge [bo9t6.2 1e -13l spin) : 24t_6t47.55162.ft203130ty: o06 1976996717444460345.Enur 07 # 50145160121 .6 6E8o2E56927616 8918(716rt_4 3158arge356e7acy 30ty: e -13l spin) 203130 oo60 -t0769645t0321 8145 86r 07o8.7169438 07552.335E8o8.08732o48 [d2.6 1314.28117136 8926ge [89t6.2 1e -13l spin)19.730t131-0E-049 131o# 6568_(3E45 sity: 5 si2235628556+07882485 s44766971898.6 6rt_4 7061066303711356>: 24t_6t47.55162.ft56203130ty: o06 1976996717444460345 Enur 07 2.0a9959209545.6 1314.6498087 433078h130 4 _1557227162-acy:6>: 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8145 sity: 6.6075188 9264065034rt.7E306055487533.6 1314.237835365276rge [89t6.2 1e -13l spin)3119.730t459o3270E16653203771G9arge345 86r 07o00racyge [d20racy: 0910356 1315154431112310504 13101281621o2+76311670011 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+76311620691 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+76311670704- 342354459051 oo508 13119.739ty: o1 81653203771G9arge345 Enur 07o# Charge [di9t60 30ty: o06 Gr8656316Gr6184 45 Enur 07 o1 8891586649acy:30ty: o0 89d2337618025a ed 45 sity: 6.6 391o9067 racy30t31-E9507 40t84148899478417445 6503111.69547542490768racy 30ty: o143791 dft>26066480045 sity: 68868565-574E9r32 030t31-E95070294574E64ge581742045 6503111. 1111165198731 6>: 24o060u50E6380364h8_(3 45 sity: 66o9[bo89Ch1700078h130 y: o06 2501578273624460345. 86r 07o# C245564228308 24t_6t47.55162.f : 24t_6t47.55162.ft56203130ty: o06 1976996717444460345 86r 07o2E03833623 c03.6 1314.6 8640558ar18(716rt_4 315616523747acy:6>: 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8145 sity: 6.6r69449596449078h130G7E2841765h4169.6 1314.22088150i646rge [89t6.2 1e -13l spin)3119.730t459o3270E16653203771G9arge345 : 07o#o89t6.2ge [d20racy: 0910356 1315154431112310504 13101281621o2+76311038931- 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+76311033466- 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+76311033463- 342354459051 oo508 13119.739ty: o1 81653203771G9arge345 Enur 07o# Charge [di9t6.230ty: o06 Gr87560664r6184 45 Enur 07 o1 8889941532acy:30ty: o0 89d2337618025a ed 45 sity: 6.6 38631062826.2d9ty: o1 40t84148899478417445 Enur 07 69547493133436acy: e o o143791 dft>26066480045 131-1318868565-574E9r32 030t31-E95070294574E64ge581742045 Enur 07 11111653968racy 30ty: 060u50E6380364h8_(3 45 131-1316 107058425440078h130 y: o06 2501578273624460345. 86r 07o# C245h4386229.6.224t_6t47.55162.f : 24t_6t47.55162.ft56203130ty: o06 1976996717444460345 33 07o#2 121921666909.6 1314.6627710di968078h130 4 _1565686405711356>: 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8145 86r 07 690si2238751 8078h130G7E204312251342.6 1314.235056b2404o113520racy: e oo508 13119.730t459o3270E16653203771G9arge345 33 07oo0racy:ge [d20racy: 0910356 1315154431112310504 13101281621o2+76311425217- 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+76311424853- 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+76311424862- 342354459051 oo508 13119.739ty: o1 81653203771G9arge346 Enur 07o# Charge [d20racy30ty: o06 Gr7452614741752 46 Enur 07 o1 83-92416516.2 30ty: o0 89d2337618025a ed 46 Enur 07o# 412r6534031 d9ty: o1 40t84148899478417446 Enur 07 .6547557aa513racy: e o o143791 dft>26066480046 Enur 07o8868565-574E9r32 030t31-E95070294574E64ge581742046 Enur 07 1111168723031 6>: 24o060u50E6380364h8_(3 46 Enur 07o6 _1311150571 136rt_y: o06 2501578273624460346 Enur 07 o22329742808626.224t_6t47.55162.ft>4822530ty: o06 1976996717444460346 Enur 07 o276692442 74racy24t_6t47.55162.f19.730ty: o06 1976996717444460346 Enur 07 Ec21 8113562031 07o# Charge [9.356203130ty: o06 1976996717444460346 Enur 07 o2052C30331078 24t_6t47.55162.f : 24t_6t47.55162.ft203130ty: o06 1976996717444460346 Enur 07 .60464 2784560.6 5E8o# 147074224117078h130 4 _1525657aa0311356>: 24t_6t47.55162.ft19.730 oo60 -t0769645t0321 8146 Enur 07o8.71 7686817452.335E8o2E01419r58477465034rt.4.47 323488409113520racy: e oo508 1203130t459o3270E16653203771G9arge346 Enur 07o4.9_111035146 +078824862410390343634.6 6rt_4 700831947490acy 30ty: e -13l spin) 56203130ty: o06 1976996717444460346 Enur 07 2.05930di39320+078 1314.666547 7689372396rt_4 81570487716901356>: 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8146 Enur 07o# 040183519059078h130G7E126 74123499.6 1314.2rge 1569198racy20racy: e oo508 13119.730t459o3270E16653203771G9arge346 Enur 07o0racy:ge [d20racy: 0910356 1315154431112310504 13101281621o2+763113469d1 -3.481154323010541546ra ed density: o1 81315154431112310504 13101281621o2+7631134815 - 342354459051 oo508 13119.739ty: o1 81315154431112310504 13101281621o2+7631134816 - 342354459051 oo508 13119.739ty: o1 81653203771G9arge346 -00r 07o# Charge [d20r6.230t oo6.606 Gr7441E7220oo60 46.62031 07o1 89062823 4: 30ty: o0 89d2337618025a ed 46 -00r 07o# 40322163 racy30t31-E9507 40t84148899478417446.-00r 07 69547497753o97racy 30ty: o143791 dft>26066480046 -00r 07o8868565-574E9r32 030t31-E95070294574E64ge581742046 -00r 07 1111156217331 6>: 24o060u50E6380364h8_(3 46 62031 o67b947 3739333 136rt_y: o06 2501578273624460346 62031 07o2C272657574526.224t_6t47.55162.ft>4822530ty: o06 1976996717444460346 62031 07oe7 e 906000r9607o0racy:ge39333 136rt_0685631t4591976996717444460346 Enur 07 Ec21 8113562031 07o# Charge [9.356203130t43563 5 1976996717444460346 Enur 07 o2052C30331078 24t_6t47.55162.f356203130 oo60 -t0769645t0321 8145 62031 07o1938673 45308 24t_6t45162.ft>48225.6 589233 -t0769645t0321 8145 62031 0 ECharge [bo9t6.2 1e -13l s5162.ft>48225e 87 131647 74racy 30ty: o06 oo60 -t0769645t0321 8146 Enur 0762.ft>4822530t459o3270E16653203771G9arge345 62031 0 Ec67har586152: 24t_6t47.480046 -00730t1685611129 131o# 6568_(3E45 33 07o#69arge arge346 -00r12291111 [89 13119.7371356103530t1370012r69Cha7555 1 30ty: e -13l spin) 19.7300u50E6380364h8_(3 46 62031 o67b947 3739333 130201465pin)315 554060557182711355065t1370012r69412191.6 80.2 1e -13l spin) : 24t_6t47.55162.ft56203130 62031 0 ECharge [bo9t6.2 1e -13l s5162.ft>46581 586 ty: 554060557107o191rg 07o238486085685o5085.60>: 24t_6t47.55162.ft203130ty: 07oe7 e 906000r9607o0racy:ge39333 136rt763 5869214313.26842444136223 5494 7025385497o# C64 : 24t_6t47.55162.ft203130ty: o06 1976996717444460345.620339333 13020cy 31e [82118o# 1470746ge356 1480 4 _15256547442495y 30ty: e -13l spin) 19.730 oo60 -t0769645t0321 8144 86r 39333 1308686.2 6616 o2E01419r58078ge35arge 22 3 4523 3r8ty: 563.2 1e -13l spin) : 3426 4 7061066303736rt765- 24t_6t47.55162.ft56203130ty: o06 1976996717444460345 Enur 0arge346 -00r9680792241314.64868416267 3023062490n79105257.66rt4644d36 e oo508 26066480044 sity: 7289063.26574E9r32 030t31-E95070294574E64ge581642045 650310029886805 -t0769645t0321 8145 E0u50E6380364h8_(3 46 62031 o67b947 373996t078h130 y60>oo5016 1976996717444460345 86r 0364h8_(3 46 62031 o67b947 373996t078h122530ty: o06 1976996717444460346 62031 07oe7 e 906000r9607o0racy:ge39162.f203130ty96854456 1976996717444460344 y: o06 1976996717444460345 86r 07399.356203130ty0316 5E8o1976996717444460346 Enur 07 o2052C30331078 24t_6t47.55162.ft>4822530 oo60 -t0769645t0321 8145 86r 07o# Ch4 15o2965 0 [b 07o# C3996t078h1225530 5044d36 769645t0321 8145 62031 0 ECharge [bo9t6.2 1e -13l s51n) 5-574E9r32 23 3 o38655 24t_6t47.55162.ft56203130t 86r 0364h8_(3 46 62031 o67b947 373996t078h12c2686.217113 C244226 65812.8904651t_4 6955143246 699.2 1e -13l spin)356203130t459o3207o# Ch4 15o2965 0 [b 07o# C3996t078hn7309arg1 +042.05925275365 136r711330 4 _1525665 o045 :30ty: e -13l spin) 203130 oo60 -t0769645t0321 8145 620313996t078hn86869236 468481.58816319o5082508 5.238486085685ty:213839 24t_6t47.55162.ft56203130ty: o0364h8_(3 46 62031 o67b947 373996t078h12c 1350 66241039034369rge33 13_4 71319827671 [8572396 24t_6t47.55162.ft56203130ty: o06 1976996717444460345 Enur 0ar2.0a99592095 1 131-314.6229415213rt_4t44d5 4 _1565686476 +0355 8636 e oo508 26066480045 sity: [86 1508 0574E9r32 030t31-E95070294574E64ge581742045 6503111 47876 47 74racy 30ty: o06y: o06 07oe7 e 906000r9607o0racy:ge39700078h130 y844899190 1976996717444460345 sity: 07oe7 e 906000r9607o0racy:ge39700078h122530ty: o06 1976996717444460346 62031 07oe7 e 906000r9607o0racy:ge3995828203130ty88881 30ty: 996717444460344 y: o06 1976996717444460345 86r 07399.356203130ty10.89508 1976996717444460346 Enur 07 o2052C30331078 24t_6t47.55162.f 2606648162.f19.73130G4 .29t_4 713198 030t31-E95070294574E64ge581742045 Enur 071200 6 1976996717444460345.62031 0 364h8_(3 46 62031 o67b947 3739440078h130 y8e [89025 1976996717444460345 86r 0364h8_(3 46 62031 o67b947 373962.f 260667995828203130 13d25898rtG4.44221 030t31-E95070294574E64ge5817[9.35620313560 923969856217331 6>: 24o060u50E6380364h8_(3 46 62031 o67b947 377[9.356203135692914388856217331 6>: 24o06sity: 07oe7 e 906000r9607o0racy:ge7in) 26066780046 -00r 07n)31191311G4.44221 030t31-E95070294574E64ge5817[333 136rt_1e35634 ty6217331 6>: 24o060u50E6380364h8_(3 46 62031 o67b947 377[333 136rt_01672223 54d36 769645t0321 814544d36d40E1665228310514arge345 sity:7462.ft>4822530ty: o06 1976996717444460346 62031 07oe7 e 906000r9607o0racy:ge7[333 136rt_031515y: -t0769645t0321 8145 62031 06 1976996717444460344 6503107[9.356203130t8856932354d36 769645t0321 814544d36d6 1976996717444460344 6503107[9.356203rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t47i62.ft>48225.113082356 1976996717444460344 y: o067o Ec69778891o06om] (beta 21u7362.ft>48225e822945612683365racy 30ty: o06 oo60 -t0769645t0321 8145 620317762.ft>4822530t459o3270E16653203771G9arge345 62031 0 Ec67har586152: 24t_6t47.780046 -00730366r628 09 131o# 6568_(3E44 33 07o#69arge 7962.ft>4822672034r9113E0439028294r2 127acy.606532022152 11190ty:730ty: e -13l spin) 2031300u50E6380364h8_(3 46 62031 o67b947 377[333 13618309683ty034 o2901i5652490637602t030653202215908730613.630ty: e -13l spin) 2031300u50E638007o# Ch385615ge 4: 24t_6t47i62.ft>48h256500 4906 13119.0r : 070062490n79118382089331564d36 e oo508 44222r62: 563528o6o20a3627 59y:20361574E9r32 23 3575034r25t6.2 1e -13l spin) 203130ty: 364h8_(3 46 62031 o67b947 377[333 1369 22203186 16 13119.4.ty: 95E8o6re 22 3 45230169cy 3232t6.2 1e -13l spin) 203130ty: o06 1976996717444460344 86r79333 130201rge .2 607488 c749625556 3r8 6030 4 _15256 o1 6_068 24t_6t47.55162.ft56203130ity: ECharge [bo9t6.2 1e -13l s77o8 4 91C521 3ty:96931# 7273103i886809909..238486085685r47493061 24t_6t47.55162.ft56203130ty: o0364h8_(3 46 62031 o67b947 377[333 136721 15e [89 13119.4.897540.89544 70083194749 ooE88 59t6.2 1e -13l spin)203130t459o3270o06 1976996717444460344 86r79333 1301523744r9[dh3166532037711G9ar443126rt_4 _1530427467009[d9 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8145 sity: 780046 -00 e o78h130G7E126 74123499.6 1314.2rge 1569198racy20racy: e oo50061.1 119.730t459o3270E16653203771G9arge345 33 07oo0racy:ge [d20racy: 0910356 131515440r9154119.730t459o3270E16653203771G9arge345 : 07o#o89t6.2ge [d20racy: 0910356 131515440r9152119.730t459o3270E16653203771G9arge345 -00r 07o1o06om] (beta 21u73ity: o1 81315154431112310504 13101281621o2+76311209747- 342354459967015448 13119.739ty: o1 81653203771G97rge344 Enur 07o1o508783o97r0racy30ty: o06 Gr745261474177d 44 Enur 07 0865 5941532acy:30ty: o0 89d2337618025a 7d 45 sity: 6.6 371347675rge 30t31-E9507 40t84148899478417445 Enur 07 6954741231913racy: e o o143791 dft>26066790045 sity: 43ty30644574E9r32 030t31-E95070294574E64ge581747- 342354.1139865[89 47 74racy 30ty: o06y: o06 07oe7 e 906000r9607o0racy:ge747- 342354.8t453065-5 1976996717444460345 sity: 07oe7 e 906000r9607o0racy:ge7996t078h122530ty: o06 1976996717444460346 62031 07oe7 e 906000r9607o0racy:ge747- 342354.0234530 66 1976996717444460345 86r 07o Ec21 8113562031 07o# Charge799.356203130te 55.6 3 2501578273624460346 Enur 07Ec21 8113562031 07o# Charge799.356203rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t47i96t078h12251989t38248 47 74racy 30ty: o06y: o06 -t0769645t0321 8145 sity: 7896t078h12258-5 72563 -t0769645t0321 8145 Enur 07 Ec3034770091-om] (beta 21ul7762.f 26066790045 sity:80 667608270 13r32 030t31-E95070294574E64ge58174958282031307456 80.954d36 769645t0321 81450u50E6380364h8_(3 46 62031 o67b947 377[958282031308316206t6ty6217331 6>: 24o06y: 364h8_(3 46 62031 o67b947 377[700078h122530ty: o06 1976996717444460346 62031 07oe7 e 906000r9607o0racy:ge7[95828203130043190034r56217331 6>: 24o060u50E63806 1976996717444460345 86r 0739.356203130t7 069026 1976996717444460345 sity: o20547c67938626.224t_6t47755162.f :81_4 70435152503321871311t6.2 1e -13l spin)203130tsity: 6 1976996717444460345 86r 0739.35620 1546rg33314097oe36701330t 871o508 3t1370012r4.50828 e60+030ty: e -13l spin) 203130 oo60 -t0769645t0321 8145 86r 790045 sity:02t08078t49o88 c749625587.6191 8 e238486085685G569532.89 24t_6t47.55162.ft56203130ty: o0364h8_(3 46 62031 o67b947 3777700078h1_t1544g3911359 13119.4.8592247 E309 70083194749 74rr945 24t_6t47.55162.ft56203130ty: o06 1976996717444460345 Enur 0739.35620 1532.468806 3t1370012r1546312349o1130 4 _14903325 386d258 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8145 86r 077995828203 e -5034rt.7E306055487533.6 1314.237835365276rge [89t6.2 1e -13l 070E14419.730t459o3270E16653203771G9arge345 33 07oo0racy:ge [d20racy: 0910356 13151544069096419.730t459o3270E16653203771G9arge345 33 07oo0racy:ge [d20racy: 0910356 1315154406909610504 13101281621o2+76311424853- 342354459051 oo508 13119.799ty: o1 81315154431112310504 13101281621o2+76311033763- 34235445987317#738 13119.739ty: o1 81653203771G97rge344 Enur 0735ty:282e [di9t6.230ty: o06 Gr749081925a754 45 Enur 07 t49o3144 24t_6t47.55y: o0 89d2337618025a 7d 45 sity: 6.6 38631062826.2d9ty: o1 40t84148899478417445 Enur 07 6954760650 1976acy 30ty: o143791 dft>26066780045 131-1o113246183tG4.44221 030t31-E95070294574E64ge5817[440078h130 1_48r2 711 36 769645t0321 81450u50E6380364h8_(3 46 62031 o67b947 377[440078h130 858 e669rg 1976996717444460345 sity: 07oe7 e 906000r9607o0racy:ge7962.f : 24o060u50E63806 1976996717444460345 86r 073440078h130 006 4031- 1976996717444460345 sity: o20547c67938626.224t_6t47755162.f 26066839ty: y: .60> 695_4 706106 030t31-E95070294574E64ge5818[9.3562031321599t58 68o1976996717444460346 0u50E6380364h8_(3 46 62031 o67b947 378[9.356203132865t927n)356217331 6>: 24o06sity: 07oe7 e 906000r9607o0racy:ge8in) 5-5o1136 1976996717444460346 Enur 07 o2052C30331078 24t_6t478[9.356203rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t48in) 26066880046 -00r 02.99824159t_4 6830 030t31-E95070294574E64ge5818[333 136rt_12967788o# -t0769645t0321 8145 86r 07o7o# C7539557o9t18 24t_6t47.8[333 136rt_070 6rge647 74racy 30ty: o06 oo7o# C7539557o9t18 24t_6t47.8[333 13630t0tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t47.8[9.356203130t853328 71976996717444460346 Enur 07 Ec21 8113562031 07o# Charge8[333 136rt_015113 o#o 1976996717444460346 Enur 07 o2052C30331078 24t_6t478[9.356203rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t48[333 13630t11 08 755 -t0769645t0321 8145 62031 0 ECharge [bo9t6.2 1e -13l s8i333 13630t7 31855-5o 1976996717444460345 sity: ECharge [bo9t6.2 1e -13l s8i333 1363730tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 21u890046 -007303083150825317oe1o# 6568_(3E45 33 07o#69arge 84333 136425e 881 2643 C244226 6581519t5785G51370012r69-06 t22231530ty: e -13l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t47.8[9.3562030d6r140857567_4 815704699417t4 8583t1370012r151551rt36906 19761e -13l spin) 260668396t078hn73046rt0955y: 55406830 030t31-E95070294574E64ge5818[7- 342354.1+40404001y6217331 6>: 24o060u50E6380364h8_(3 46 62031 o67b947 378[7- 342354.88 689306361976996717444460346 Enur 0364h8_(3 46 62031 o67b947 378[7- 342330t0tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t47.8[9.356203130te85791977 1976996717444460345.62031 0 o06 1976996717444460344 86r877- 342354.02 .887 47 74racy 30ty: o06 ooo06 1976996717444460344 86r877- 3423rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t48[7- 342330t 96921o504 47 74racy 30ty: o06y: o06 -t0769645t0321 8145 sity: 8[7- 342330t06rt743 454d36 769645t0321 814544d36d -t0769645t0321 8145 sity: 8[7- 34233730tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 21u8996t078hn730 328 3113517oe1o# 6568_(3E45 33 07o#69arge 847- 342354927n3- 28 4 _15656860730t 67530 4 012r9.+0250728335317oe1o# 6563l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t47.8[7- 3423130t2154744221C244226 65849o17906 1317o5012r69-6 22082876 47 7 e -13l spin) 2031300u50E63806 1976996717444460345 86r 08[7- 342313931 4159411_4 81570469942997o434o# 3705854120357567 ty.2 1e -13l spin) :8032 t3513.268424.t32635715152 70083194746 417 2961823 4: 30t3l spin)203130t459o3270o06 1976996717444460344 86r877- 342856t7 3 58680930 4 012r151302 4 4152tG4.442224t3-049234r53 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8146 Enur 07886075188 9264065034rt.7E306055487533.6 1314.237835365276rge [89t6.2 1e -13l078131-119.730t459o3270E16653203771G9arge345 : 07o#o89t6.2ge [d20racy: 0910356 13151540781dh3619.730t459o3270E16653203771G9arge345 : 07o#o89t6.2ge [d20racy: 0910356 13151540781dh810504 13101281621o2+76311424853- 342354459051 oo508 13119.83ity: o1 81315154431112310504 13101281621o2+76311670804- 3423544597532.807e [d20racy30ty: o1 81653203771G983ge344 Enur 07t453266 48[d20r6.230t oo6.606 Gr7441E7220o874 45 Enur 07 44#5 5941532acy:30ty: o0 89d2337618025a 8d 45 sity: 6.6 391o9067 racy30t31-E9507 40t84148899478418445 6503111.69547512311o97racy 30ty: o143791 dft>26066830045 sity: 94 731-455406830 030t31-E95070294574E64ge5818[95828203130723117320 1976996717444460344 y: o067o# C7539557o9t18 24t_6t47.8[958282031308762 5 264 47 74racy 30ty: o06 oo7o# C7539557o9t18 24t_6t47.8[9582820330t0tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t47.8[9.356203130t76r44354451976996717444460345.62031 0 o06 1976996717444460344 86r8795828203130043749 759t_7 74racy 30ty: o06 ooo06 1976996717444460344 86r875162.f 2606688162.f19.731076 871459t_4 6830 030t31-E95070294574E64ge5818[440078h130 156735842281976996717444460344 y: o067o# C7539557o9t18 24t_6t47.8[440078h130 87721 o6404d36 769645t0321 8145 oo7o# C7539557o9t18 24t_6t47.8[62.f 26066999582820313051e243 696t_4 6830 030t31-E95070294574E64ge5819[9.356203132 136.1+4001 36 769645t0321 81450u50E6380364h8_(3 46 62031 o67b947 379[9.356203132878277514 1976996717444460345 sity: 364h8_(3 46 62031 o67b947 379[9.356203_t30tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t47.9[9.356203133 467858o 1976996717444460345 62031 0o06 1976996717444460344 86r9[9.356203132_1542_t31856217331 6>: 24o06sity: o06 1976996717444460344 86r9[9.356203rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t49[9.356203_t311937 5061 976996717444460345 62031 0 ECharge [bo9t6.2 1e -13l s9[9.356203_t37 3 o365-t0769645t0321 8145 Enur 07 Ec3034770091-om] (beta 21ul97o5E309573730tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 21u999582820313o32651513153t_4 1o# 6568_(3E45 33 07o#69arge 9995828203946175669E27631# 727314.t25t49o17414 700837 7 4904e 158o6o21o# 6563l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t47.97o5E309572.391e2595381 4 _156568647 E7104[88o037383g2860828035a2870o6o21o# 6563l spin) 19.7300u50E638007o# Ch385615ge 4: 24t_6t499958282038605430876018 4 _1565686313933-51429 4521714h21rge8485262 1976t_6t47.55162.ft56203130 62031 0 ECharge [bo9t6.2 1e -13l s939ty: o19 0866 1756241039032535229707 756922 3 4523 34066906201 24t_6t47.55162.ft56203130tEnur 07o# C7539557o9t18 24t_6t47.9[9.356203132 37891887o124103903251545035485- 700831947406 34 403.2 1e -13l spin) 26066990046 -00r 069272 6rt0tG4.44221 030t31-E95070294574E64ge5819. - 3423542 153847[87 47 74racy 30ty: o060u50E63807o# C7539557o9t18 24t_6t47.97333 136rt_074683to32 1976996717444460345 sity: 364h8_(3 46 62031 o67b947 379[333 13630t0tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t47.97333 136rt_.44291340[81976996717444460345 62031 0o06 1976996717444460344 86r9[9.356203130t956957495 1976996717444460345 459o32 1976996717444460345 86r 07999.356203rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t49[333 13630t12967937 o 1976996717444460345 62031 0 ECharge [bo9t6.2 1e -13l s9[333 13630t 1+47075 1976996717444460345 459o32 ECharge [bo9t6.2 1e -13l s9[333 1363730tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 21u990046 -00730335438361t7t_4 1o# 6568_(3E45 33 07o#69arge 990046 -00r 2483:47t0576241039032504 3574 986o037383g26.69550441-0t8o6o21o# 6563l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t47.979ty: o112 5481_015_4 8157048763104891024574E9r32152o227606187o124101o# 6563l spin) 19.7300u50E638007o# Ch385615ge 4: 24t_6t4999ty: o11 o7-0t71930 4 _15256 Ey:349067530 4 012r10t121885786361976t_6t47.55162.ft56203130 62031 0 ECharge [bo9t6.2 1e -13l s939.35620y: 4 13085635+0241039034.893340 6- 238486085685051132916- 24t_6t47.55162.ft203130ty: 07oe7 e 906000r9607o0racy:ge9[9.356203138 4+0584t05 13119.867843319o3264 70610663030563599 1 2 1e -13l spin) 26066930045 sity:96612099316o037383g 030t31-E95070294574E64ge5819.7- 342354.13282192906o97r4racy 30ty: o060u50E63807o# C7539557o9t18 24t_6t47.977- 342354.8 o085e876-t0769645t0321 8145 Enur 077o# C7539557o9t18 24t_6t47.977- 342330t0tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t47.977- 342354.01776 97t451976996717444460345 62031 0o06 1976996717444460344 86r9[9.356203130t82 1517no 1976996717444460346 Enur 07 o2052C30331078 24t_6t47977- 3423rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t4977- 342330t15: 9rg4904d36 769645t0321 81450u50E63807o Ec69778891o06om] (beta 21u9996t078h12258440019417 47 74racy 30ty: o06 oo7o Ec69778891o06om] (beta 21u9996t078h13730tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 21u9996t078hn730 84rt0t20517oe1o# 6568_(3E45 33 07o#69arge 9996t078hn97 4964597649.241039034.841 23557214037383g26.315 68556191o6o21o# 6563l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t47.9796t078hn47 43766o#607 4 _156568647r443195082037383g26.808349805610o6o21o# 6563l spin) 19.7300u50E638007o# Ch385615ge 4: 24t_6t499ge344 Enur 76623196r0tG4.442224t6305481526-7oe367013_t391137 160 47 7 e -13l spin) 2031300u50E63807o Ec69778891o06om] (beta 21u99ity: o1 5.1139 44844 _156568645035019478009572542485629978875 24t_6t47.55162.ft56203130tnur 077o# C7539557o9t18 24t_6t47.977- 34238656407 996065 s4476697133to895E8o94 704351525017 663511 24t_6t47.55162.ft56203130tEnur 07 o2052C30331078 24t_6t479996t078hn7366960t311o5013.268424.107954491 88 3705854t14817352 67830ty: e -13l spin) 203130 oo7o Ec69778891o06om] (beta 21u9996t078h.60513285: 6386241039032509r547455113095725424856 07682557t6.2 1e -13l spin) 203130t5. 86r 07o# C7539557o9t18 24t_6t47.977- 342y: 6 151 3r8576653119.86-538875 954 700831947469087035a2823 4: 30t3l spin)203130t459o3270o06 1976996717444460344 86r977- 342y: 6585ty:287230 4 012r10083513875261oe367013034996056 36598 24t_6t47.55162.ft56203130 oo60 -t0769645t0321 8146 Enur 07986075188 9264065034rt.7E306055487533.6 1314.237835365276rge [89t6.2 1e -13l0737649 19.730t459o3270E16653203771G9arge345 : 07o#o89t6.2ge [d20racy: 0910356 13151540730t13119.730t459o3270E16653203771G9arge346 Enur 07o0racy:ge [d20racy: 0910356 13151540730t1820504 13101281621o2+76311620691 -3.4811543230321 8146 Enur 0798ity: o1 81315154431112310504 13101281621o2+76311670904- 342354459616259728 13119.739ty: o1 81653203771G99[ge344 Enur 07165 o38e [di9t6.230ty: o06 Gr749081925a974 45 Enur 07 358476 54 -t02acy:30ty: o0 89d2337618025a 93 45 sity: 6.6 391o9067 racy30t31-E9507 40t84148899478419445 6503111.6954760406 o97racy 30ty: o143791 dft>26066930045 sity: 995o506857t_4 6830 030t31-E95070294574E64ge5819[958282031307324743889o1976996717444460346 0u50E6380364h8_(3 46 62031 o67b947 379[958282031308669r3314r56217331 6>: 24o06nur 077o# C7539557o9t18 24t_6t47.979582820330t0tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t47.9[9582820313003278833504d36 769645t0321 81450u50E6380o06 1976996717444460344 86r979.356203130t7o 087 7o#1976996717444460346 Enur 07 o2052C30331078 24t_6t47975162.f 2606699162.f19.6088741139265323848608 030t31-E95070294574E64ge5819[440078h130 1_3566049821976996717444460345.62031 0 7o# C7539557o9t18 24t_6t47.97440078h130 856872616886217331 6>: 24o06nur 077o# C7539557o9t18 24t_6t47.9762.f 26065039ty: 60888444#5011t_4 6830 030t31-E95070294574E64ge585039ty: 354 1_o10E8923o1976996717444460346 0u50E6380364h8_(3 46 62031 o67b947 35039ty: 354 #50094 143-t0769645t0321 8145 Enur 07364h8_(3 46 62031 o67b947 35039ty: 3_t30tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t475039ty: 354 506175763o1976996717444460346 0u50E638007o# Ch385615ge 4: 24t_6t5039ty: 3541949154514 d36 769645t0321 814544d36d07o# Ch385615ge 4: 24t_6t5039ty: 3rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch44454441160 [b 07o# 5039ty: 3_t3_.44222r.o06 19769967174444603462031 0 7o Ec69778891o06om] (beta 215039ty: 3_t37 E3731 o4-t0769645t0321 8145 Enur 07 Ec3034770091-om] (beta 21u5039ty: 3r 30tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 215039ty: 7303568483964413.21o# 6568_(3E45 33 07o#69arge5039ty: o1 711510-5 63 4521714549 34 31341 E037383g26.681510499684o6o21o# 6563l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t475039ty: 9.328 0tt384184 _15656656906469E881d 38486026. d3to8710E14o6o21o# 6563l spin) 19.7300u50E638007o# Ch44454441160 [b 07o# 5039ty: 69 14e 9866 1 38486022.85449518 00t1370012r6934491643283 47 7 e -13l spin) 2031300u50E63807o Ec69778891o06om] (beta 215039ty: o15oe19130109 C244226 6534550t 21727095725424856342577450d 24t_6t47.55162.ft56203130t oo7o# C7539557o9t18 24t_6t475039ty: 347 45613068225C244226 65 0027682885 706106630346 134060 2 1e -13l spin) 26065030046 -00r 12365971429 55406830 030t31-E95070294574E64ge585039ty: 313215 -3526338 1996717444460346 0u50E6380364h8_(3 46 62031 o67b947 3503333 136rt_049463438361976996717444460346 Enur 0364h8_(3 46 62031 o67b947 3503333 136_t30tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t47503333 136rt_.55194129r56217331 6>: 24o060u50E638007o# Ch44454441160 [b 07o# 5039.356203130t49632260 1976996717444460345 sity: 07o# Ch44454441160 [b 07o# 5039.356203rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch44454441160 [b 07o# 503333 136_t32089301981-t0769645t0321 8145 E0u50E6380 -t0769645t0321 8146 Enur 0503333 136_t3794 656960 d36 769645t0321 814544d36d -t0769645t0321 8145 sity: 5030 46.6203130tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 215030046 -007303582.01724517oe1o# 6568_(3E45 33 07o#69arge5039ty: o1095334858 561370012r315o46905-5o44 7008326.8 855335106o6o21o# 6563l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t475030046 -0073846.679315784 _156566522895011308d 38486026.763319592 606531o# 6563l spin) 19.7300u50E638007o# Ch44454441160 [b 07o# 503333 1369 239 4839 856910211536 051e97[87o1166532037713749689945330ty: e -13l spin) 19.7300u50E63807o Ec69778891o06om] (beta 215030046 -0091 076.32 806413.26842130 8702.01029 7008319418429696945.2 1e -13l spin) 2606503ity: 66 08276186 t255406830 030t31-E95070294574E64ge585037- 342354.1543 57 2o60 -t0769645t0321 810u50E63807o# C7539557o9t18 24t_6t475037- 342354.8455431842 1976996717444460345 459o327o# C7539557o9t18 24t_6t475037- 3423_t30tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t475037- 342354.064038203826217331 6>: 24o060u50E638007o# Ch44454441160 [b 07o# 5039.356203130t357631 1976996717444460345 sity: 07o# Ch44454441160 [b 07o# 5037- 3423rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t5037- 3423_t324838 415821976996717444460345.62031 0 7o Ec69778891o06om] (beta 215037- 3423_t3:81_06971361976996717444460346 Enur 07o Ec69778891o06om] (beta 215037- 34233130tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 2150396t078hn730 5696489953t_4 1o# 6568_(3E45 33 07o#69arge50396t078hn9561-423199596241039032.98 3438265323848607 767 [825-625 16o21o# 6563l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t47503ity: 66 69007689304241039032.6e976270661317o5012r7.546t23979 1312901o# 6563l spin) 19.7300u50E638007o# Ch44454441160 [b 07o# 503ity: 120354529 85762410012r9.5821y: 963071-815704165.118446 48.2 1e -13l spin) :8 24t_6t47.55162.ft56203130ty: o07o# C7539557o9t18 24t_6t47503ity: 124 1355 465g3951h3805 696 4 90584 70610663030825844289 24t_6t47.55162.ft56203130t45 86r 07o# Ch385615ge 4: 24t_6t5037- 342 o1 9346 40414 e367013_t1154..8 42614.6229414t56e91776 3112 1e -13l spin) :10504 13101281621o2+7631134815 - 34235445901314.237835365276rge [89t6.2 1e -13l 36563419.730t459o3270E16653203771G9arge345 33 07oo1314.237835365276rge [89t6.2 1e -13l 36563419.730t459o3270E16653203771G9arge345 33 07oo1o06om] (beta 21503ity: o1 81315154431112310504 13101281621o2+7631167503ity: 313459803287 75 13119.739ty: o1 81653203771G503ge344 Enur 0730875 0tt 13119.739ty: o06 Gr7490819255034 45 Enur 07 584217103 242acy:30ty: o0 89d2337618025a503 45 sity: 6.6 391o9067 racy30t31-E9507 40t8414889947845034 45 Enu07 6954760925 o97racy 30ty: o143791 dft>2606503 45 sity608814r522761255406830 030t31-E95070294574E64ge58503958282031307533528275 47 74racy 30ty: o060u50E63807o# C7539557o9t18 24t_6t47503958282031301508423831 1976996717444460345 459o327o# C7539557o9t18 24t_6t475039582820330t0tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t47503958282031300878 344836o97r4racy 30ty: o060u50E638007o# Ch385615ge 4: 24t_6t5039.356203130t3405.672086217331 6>: 24o06nur 0707o# Ch385615ge 4: 24t_6t5039.356203rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t5039582820330t2 97t5408[81976996717444460345 62031 07o Ec69778891o06om] (beta 215039582820330t1869583552 1976996717444460345 459o327o Ec69778891o06om] (beta 21503958282033130tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 2150395828203130337 E06 481t_4 1o# 6568_(3E45 33 07o#69arge503 45 sity6039 6 306 43241039032.2o604319567813.20837 76710950364071-811o# 6563l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t4750395828203430356912 67641-81570416E069172933614.6229417.4124359 o0312901o# 6563l spin) 19.7300u50E638007o# Ch44454441160 [b 07o# 503ge344 Enur411503025 94 7008315.3707 6 439154 815704o15o [8568h1361976t_6t47.55162.ft56203130 62031 0 ECharge [bo9t6.2 1e -13l 503ge344 En5.83545 81535013.26842215oe485-073242384860856856049156619 24t_6t47.55162.ft56203130t oo7o# C7539557o9t18 24t_6t475039.3562031384596>:19150241039032.3933094 7261 70610663037265169609t6.2 1e -13l spin)203130tsity: 07o# Ch44454441160 [b 07o# 503ge344 En4. dh58273191013.26842: 7940742 3144 _15656864914585t2048 24t_6t47.55162.ft56203130ity: ECharge [bo9t6.2 1e -13l 503 45 sity60824r3900 1381# 72731034704963311 23848608568558 530 30 424t_6t47.55162.ft56203130ty: o07o# C7539557o9t18 24t_6t475039582820 186408[89:19931# 7273103827617 757 706106630365557320831 11e -13l spin)356203130t5. 86r 007o# Ch44454441160 [b 07o# 503ge344 Enur62 8063 46816653203771G007528877654.6229414t5816t549 4 .2 1e -13l spin) 26065039ty: 6.9G04884835a285406830 030t31-E95070294574E64ge58503440078h130 1_46632.67247 74racy 30ty: o060u50E63807o# C7539557o9t18 24t_6t47503440078h130 855228969686217331 6>: 24o06nur 077o# C7539557o9t18 24t_6t47503440078h130t0tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t47503440078h130 09583087236o97r4racy 30ty: o060u50E638007o# Ch385615ge 4: 24t_6t5039.356203130t39 66218086217331 6>: 24o06nur 0707o# Ch385615ge 4: 24t_6t5039.356203rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch44454441160 [b 07o# 503440078h130t204 1+ o81976996717444460345 62031 07o Ec69778891o06om] (beta 21503440078h130t545094681 1976996717444460345 sity: 7o Ec69778891o06om] (beta 21503440078h13130tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 21503162.f19.73034..015648 17oe1o# 6568_(3E45 33 07o#69arge503162.f19.1306370 220446241039032.835565412214037383g28.11941064622323841o# 6563l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t475039ty: o105700 6462631# 72731o1 92 1 35224 700837 78314r8635152 701o# 6563l spin) 19.7300u50E638007o# Ch44454441160 [b 07o# 503162.f19.739613683010931# 7273 1540405285700166532037715 4t54397621976t_6t47.55162.ft56203130 62031 0 ECharge [bo9t6.2 1e -13l 503440078h12.40947782881t_4 68429 137t20 4 93095725424856 22296192d 24t_6t47.55162.ft56203130t oo7o# C7539557o9t18 24t_6t47503440078h14.156043963563241039032.40912 62187 706106630375456396831 11e -13l spin)356203130tnur 0707o# Ch385615ge 4: 24t_6t5039.356203 7672140078137_4 68429 948893910325 s4476697144t4 929979 1976t_6t47.55162.ft56203130459o32 ECharge [bo9t6.2 1e -13l 503162.f19.73006187-073131# 727310349073888341e238486085685 6 3t205476217 1e -13l spin) 203130t5. 86r 07o# C7539557o9t18 24t_6t47503162.f19.20822o 08g49081# 7273103056 8434257 706106630365851516456217 1e -13l spin) 203130t5. 86r 007o# Ch385615ge 4: 24t_6t5039ty: o173 7o# 6762t1370012r698 454048894 7008314t59610761186 19761e -13l spin) 26065139ty: 6084854626252255406830 030t31-E95070294574E64ge585139ty: 354283to10953686217331 6>: 24o060u50E63807o# C7539557o9t18 24t_6t475139ty: 354286E384r527247 74racy 30ty: o06 oo7o# C7539557o9t18 24t_6t475139ty: 3_t30tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t475139ty: 3542957434225281976996717444460345 62031 0o06 1976996717444460344 865139ty: 35479 241 o651 1976996717444460345 459o32o06 1976996717444460344 865139ty: 3rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch44454441160 [b 07o# 5139ty: 3_t3196948169261976996717444460345 62031 07o Ec69778891o06om] (beta 215139ty: 3_t380 #50617886217331 6>: 24o06nur 077o Ec69778891o06om] (beta 215139ty: 33130tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 215139ty: 7303439 45996413.21o# 6568_(3E45 33 07o#69arge5139ty: o110618414 1664 815704o158105: 1331037383g28.734311543 10o6o21o# 6563l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t475139ty: 39305925962731413.26842o109658- 3693037383g28.40141352669606531o# 6563l spin) 19.7300u50E638007o# Ch44454441160 [b 07o# 5139ty: 3.9378159 1381# 7273 120 344542.44 e367013_t1129 20 0761976t_6t47.55162.ft56203130 62031 0 ECharge [bo9t6.2 1e -13l 5139ty: 32565-612919081oe3668429 423319odi93 2384860856855 E710459- 24t_6t47.55162.ft203130ty: 07oe7 e 906000r9607o0racy:g5139ty: 343061572559 89241039032.26 6648522 706106630376 190270E16653203771spin)356203130tnur 0707o# Ch385615ge 4: 24t_6t5139ty: 393879 31.1530413.26842o11308d633-576241076697146560924299.2 1e -13l spin) 26065130046 -00r 01383476897255406830 030t31-E95070294574E64ge585139ty: 31321304448406o1976996717444460346 0u50E6380364h8_(3 46 62031 o67b947 35139ty: 313286948386 056217331 6>: 24o06nur 077o# C7539557o9t18 24t_6t475139ty: 3_t30tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t47513333 136rt_.4908011304d36 769645t0321 81450u50E6380o06 1976996717444460344 86513333 136rt19od7469154#1976996717444460346 Enur 07 o2052C30331078 24t_6t45139ty: 3_t_t30t oo60 -t0769645t0321 8145 86r 07o# Ch44454441160 [b 07o# 513333 13630t1707 5 45681976996717444460345 62031 07o Ec69778891o06om] (beta 21513333 13630t820 70:81_ 1976996717444460345 sity: 7o Ec69778891o06om] (beta 215130 46.6203130tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 215130046 -007303584405147713.21o# 6568_(3E45 33 07o#69arge5130 46.6207.55725543 6031290662031302139029805037383g28.74634064941606531o# 6563l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t47513333 13694680:81 o8876653119.7.44646486rg744 _156568.3-7 4910443 701o# 6563l spin) 19.7300u50E638007o# Ch44454441160 [b 07o# 5130046 -003.022611+4777813.2684 18654 855964o124107013_t104318441201 24tt_6t47.55162.ft56203130 62031 0 ECharge [bo9t6.2 1e -13l 513333 1360305556206144413.26842186 3071 3862384860856857384 0576d 24t_6t47.55162.ft56203130t oo7o# C7539557o9t18 24t_6t475139ty: 313469E2: 56006241039032.32916-06 263 7008319474 31332576 24t_6t47.55162.ft56203130tnur 0707o# Ch44454441160 [b 07o# 513333 136033 638315524013.268422504105676 71 4 _1565686456638 717398 24t_6t47.55162.ft56203130sity: 7o Ec69778891o06om] (beta 215130 46.62073178i933206o01# 727310353 51565 89 700831941843889o9463 24t_6t47.55162.ft56203130ty: o07o# C7539557o9t18 24t_6t475130046 -003. #40801083631# 7273103118454678974 706106630306878 974 24t_6t47.55162.ft56203130t45 86r 07o# Ch44454441160 [b 07o# 5139ty: o1794 6488t234 e367013_t3#5028111013065320224t62064 9049152 1e -13l spin) 2606513ity: 6687 2464e 9155406830 030t31-E95070294574E64ge585137- 342354.114 13531391976996717444460346 0u50E6380364h8_(3 46 62031 o67b947 35137- 342354.8853#54691 1976996717444460346 Enur 0364h8_(3 46 62031 o67b947 35137- 3423_t30tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t475137- 342354.07314979 026217331 6>: 24o060u50E638007o# Ch44454441160 [b 07o# 5139.356203130t66515227351976996717444460346 Enur 07 o2052C30331078 24t_6t45137- 3423rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t5137- 3423_t31-7 7333 621976996717444460345.62031 0 7o Ec69778891o06om] (beta 215137- 3423_t3#5461 466391976996717444460346 sity: 7o Ec69778891o06om] (beta 215137- 34233130tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 2151396t078hn730 603273200 17oe1o# 6568_(3E45 33 07o#69arge5137- 34239 22.4388229701# 7273113745248882514037383g29.104461 9606531o# 6563l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t475137- 3423865010226648514 _156568.3623552 5o464 _156568.03585079r586o6o21o# 6563l spin) 19.7300u50E638007o# Ch385615ge 4: 24t_6t5137- 342323459 931308o22410390 1832 816696 63 4521714151833 07186721976t_6t47.55162.ft56203130 62031 0 ECharge [bo9t6.2 1e -13l 51345 Enur 077695405 96713.268423.0471544876962384860856856786727899t6.2 1e -13l spin)203130tsity: 07oe7 e 906000r9607o0racy:g5139.35620313968874.448931# 7273120848531811264 7008319474 058194759 24t_6t47.55162.ft56203130tEnur 07 o2052C30331078 24t_6t45137- 3423o110899256 3381# 72731132138.4389641oe367013032622670540830ty: e -13l spin) 203130 oo7o Ec69778891o06om] (beta 2151396t078hn73304835040641241039032555770570783 238486085685522527837 24t_6t47.55162.ft56203130ty: o07o# C7539557o9t18 24t_6t4751396t078hn3.32o599 68741# 727310318809242 21 70610663030 8427456217 1e -13l spin) 203130t5. 86r 007o# Ch385615ge 4: 24t_6t513ity: o186r 95143564 4 012r153478 y93- 99065320224t6322149694122 1e -13l spin) 2606513 45 sity60817299.83783o6o26830 030t31-E95070294574E64ge585139582820313070640417 726217331 6>: 24o060u50E63807o# C7539557o9t18 24t_6t47513958282031301934t38 49#1976996717444460346 Enur 07o# C7539557o9t18 24t_6t4751395828203_t30tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t4751395828203130035e 4429 56217331 6>: 24o060u50E638007o# Ch44454441160 [b 07o# 5139.356203130t55112665o 1976996717444460345 Enur 07 o2052C30331078 24t_6t45139.356203rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t51395828203_t3t311240 66-t0769645t0321 8145 E 62031 0 ECharge [bo9t6.2 1e -13l 513700078h122516 6615605 976996717444460346 sity: 7o Ec69778891o06om] (beta 21513958282033130tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 215139582820313037611+83683t_4 1o# 6568_(3E45 33 07o#69arge513958282032306393435 961# 7273113376236564222037383g29.63351 30 74323841o# 6563l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t47513958282034 60tt0 6430 4 _1565666 6oe7 32o54 _156569.2406490632671-811o# 6563l spin) 19.7300u50E638007o# Ch385615ge 4: 24t_6t51395828203124 30639854942410390 186rg7410386354 4 012r158866 7848899t6.2t_6t47.55162.ft56203130 62031 0 ECharge [bo9t6.2 1e -13l 513958282034 77 99947755313.268423. 856886071070957254248566402835699 24t_6t47.55162.ft56203130t oo7o# C7539557o9t18 24t_6t475139.35620313351 31568150241039033.018448874264 7008319474 743878752 24t_6t47.55162.ft56203130tEnur 07 o2052C30331078 24t_6t45134 45 Enu076 68783749741# 7712r1568010242.324 7008314t31.0853#4088 24t_6t47.55162.ft56203130ity: ECharge [bo9t6.2 1e -13l 5139582820313 19021776 321# 72731035821 3225677095725424856308d44 506 24t_6t47.55162.ft56203130ty: o07o# C7539557o9t18 24t_6t47513958282031341184n39402g3951h3805 1964o71587270957254248030 969696441217 1e -13l spin) 203130t5. 86r 007o# Ch385615ge 4: 24t_6t513ge344 Enur8 1340 931391 4 012r15414 72066116oe36701303640647815808 11e -13l spin) 26065139ty: r 010tt0855.630653202 030t31-E95070294574E64ge58513440078h130 09307 507346217331 6>: 24o060u50E63807o# C7539557o9t18 24t_6t47513440078h130 90594631136o97r4racy 30ty: o06 oo7o# C7539557o9t18 24t_6t47513440078h130t0tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t47513440078h130 010.6308.o06 19769967174444603462031 0 07o# Ch385615ge 4: 24t_6t5139.356203130t 9176071r56217331 6>: 24o06nur 0707o# Ch385615ge 4: 24t_6t5139.356203rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t51362.f :1871347037383g29.406431 oo15323841o# 6563l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t475139ty: 3134638313925114 _156569.351 30 966931# 72731e -t 4638329 55401o# 6563l spin) 19.7300u50E638007o# Ch385615ge 4: 24t_6t513440078h12.40155.1.03032410390 188 05 795562 70610r1583242734056 47 7 e -13l spin) 2031300u50E63807o Ec69778891o06om] (beta 215139ty: o1 414e2 679084 _156566585229633123423848608568572003720831 11e -13l spin)356203130t oo7o# C7539557o9t18 24t_6t47513440078h1o1 252728446884 _156566565678642976 70610663039e 940131 24t_6t47.55162.ft56203130tEnur 07 o2052C30331078 24t_6t4513162.f19.13355 17057979241039032.78d297676018oe367013031545 l077 98 24t_6t47.55162.ft56203130sity: 7o Ec69778891o06om] (beta 21513162.f19.73458175821903241039010359372011254709572542485649446874616217 1e -13l spin) 203130t5. 86r 07o# C7539557o9t18 24t_6t47513440078h 3.92848 6235842410390103224567440983 70083194746819 679531 11e -13l spin)356203130t5. 86r 007o# Ch44454441160 [b 07o# 5139ty: o18 6624097 241 4 012r15454317007606oe367013036496 3289618 11e -13l spin) 26065239ty: 66 0635696949 55406830 030t31-E95070294574E64ge585239ty: 354298 32 626186217331 6>: 24o060u50E63807o# C7539557o9t18 24t_6t475239ty: 35429155690805247 74racy 30ty: o06 oo7o# C7539557o9t18 24t_6t475239ty: 3_t30tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t475239ty: 354196 6061806 47 74racy 30ty: o060u50E638007o# Ch385615ge 4: 24t_6t5239ty: 35429 60t3309891976996717444460346 sity: 07o# Ch385615ge 4: 24t_6t5239ty: 3rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t5239ty: 3_t30733358- 726217331 6>: 24o060u50E63807o Ec69778891o06om] (beta 215239ty: 3_t30164596 6356217331 6>: 24o06nur 077o Ec69778891o06om] (beta 215239ty: 33130tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 215239ty: 73636651 3365617oe1o# 6568_(3E45 33 07o#69arge5239ty: 31886..473212o 1-81570423912.030078062410012r9.71919423115 16o21o# 6563l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t475239ty: 354868- 72o39331# 72731o1314r635855222410012r9.39649851562 55401o# 6563l spin) 19.7300u50E638007o# Ch385615ge 4: 24t_6t5239ty: 31836t549 513811# 7273 o1352814e278271 4 012r152038582109o9067 racy30t33l spin) 2031300u50E63807o Ec69778891o06om] (beta 215239ty: o1 79t551117931# 72731032636t6476969 70083194186067444739 24t_6t47.55162.ft56203130t oo7o# C7539557o9t18 24t_6t475239ty: 331303933o 0806241039033.: 560 90098 7061066303864l077109 24t_6t47.55162.ft56203130tEnur 07 o2052C30331078 24t_6t45239ty: 4t115807 97t51241039033.565 44263399065320224t3552091144300 24t_6t47.55162.ft56203130sity: 7o Ec69778891o06om] (beta 215239ty: 7355 12988oe401# 7273103623551825129 700831941848151207351976 1e -13l spin) 203130t5. 86r 07o# C7539557o9t18 24t_6t475239ty: 4t150299.557o01# 72731032699.88037962384860856746879316-016217 1e -13l spin) 203130t5. 86r 007o# Ch385615ge 4: 24t_6t5239ty: o198[8953o 0801 4 012r15500720480983 7008330365663768d3to 11e -13l spin) 26065230046 -00r 0749078778271 4 012 030t31-E95070294574E64ge58523333 136rt_.898 1318426217331 6>: 24o060u50E63807o# C7539557o9t18 24t_6t47523333 136rt_91908d388281976996717444460345 oo7o# C7539557o9t18 24t_6t475239ty: 3_t30tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t47523333 136rt199.89501.o06 19769967174444603462031 0 07o# Ch385615ge 4: 24t_6t523333 136rt_.09582071r56217331 6>: 24o06nur 0707o# Ch385615ge 4: 24t_6t5239ty: 3_t_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t5239ty: 3_t30 4 365971 47 74racy 30ty: o060u50E63807o Ec69778891o06om] (beta 215239ty: 3_t302505946004d36 769645t0321 8145sity: 7o Ec69778891o06om] (beta 215230 46.6203130tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 215230 46.62073150362635.44 e361o# 6568_(3E45 33 07o#69arge523333 136rt4 9215154 37_4 68429 156521e97[o124107013_toe7 6188826 19761e -13l spin) 2606523ity: 6694223925847 55406830 030t31-E95070294574E64ge585237- 342354.089702511076217331 6>: 24o060u50E63807o# C7539557o9t18 24t_6t475237- 342354.9 19129534d36 769645t0321 8145sity: 7o# C7539557o9t18 24t_6t475237- 3423_t30tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t475239.356203130t959o36450 47 74racy 30ty: o060u50E638007o# Ch385615ge 4: 24t_6t5237- 342354.003939 454-t0769645t0321 8145 Enur 0707o# Ch385615ge 4: 24t_6t5237- 3423_t_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t5237- 3423_t33196600568847 74racy 30ty: o060u50E63807o Ec69778891o06om] (beta 215237- 3423_t302013 74074d36 769645t0321 8145sity: 7o Ec69778891o06om] (beta 215237- 34233130tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 2152396t078hn7304034 781 17oe1o# 6568_(3E45 33 07o#69arge52396t078hn8.541327323641oe36684218617 71 45882037383g29.74461301726606531o# 6563l spin) 19.7300u50E63807o# C7539557o9t18 24t_6t475237- 3423036y: 568h61 4oe36684218089886535281037383g29.289574111910o6o21o# 6563l spin) 19.7300u50E638007o# Ch385615ge 4: 24t_6t5237- 3423430249157743632410390307 42.4419od9013.26842152027882301330ty: e -13l spin) 19.7300u50E63807o Ec69778891o06om] (beta 21523ity: 6664786833 5774 _15656869036t66 1+ 23848608568555934 7222024t_6t47.55162.ft56203130t oo7o# C7539557o9t18 24t_6t4752396t078hn3.3507[8730t6 4 _1565686703549o2123 70610663038486767342 24t_6t47.55162.ft56203130tEnur 07 o2052C30331078 24t_6t4523ity: o1197 42.6291t1370012r5 6459056 234 7008314t4880358628440 24t_6t47.55162.ft56203130sity: 7o Ec69778891o06om] (beta 2152396t078hn7356 140t 131# 727310364107047t2g7095725424856457o0 01051976 1e -13l spin) 203130t5. 86r 07o# C7539557o9t18 24t_6t475237- 3423437299010t26521# 7273103329949.8809709572542480309946425:8 24t_6t47.55162.ft56203130ty: o07 o2052C30331078 24t_6t4523ity: o19485542317601370012r69605 69644448oe367013032394525127 2167 racy30t33l spin) 2031305 86r 07o Ec69778891o06om] (beta 2152396t078hnacy30t5034rt.7E306055487533.6 1314.237835365276rge [89t6.2 1e -13l1059 48119.730t459o3270E16653203771G9arge345 : 07o#o89t6.2ge [d20racy: 0910356 131515410593oe719.730t459o3270E16653203771G9arge345 : 07o#o89t6.2ge [d20racy: 0910356 131515410593oe90504 13101281621o2+76311424853- 34235445901o06om] (beta 21523ity: o1 81315154431112310504 13101281621o2+7631167523ity: 31345963d97742 424t3119.739ty: o1 81653203771G523ge344 Enur 07115964899t6.23119.739ty: o06 Gr7490819255234 45 Enur 07 30924030941532acy:30ty: o0 89d2337618025a523 45 sity: 6.6 391o9067 racy30t31-E9507 40t8414889947845234 45 Enu07 6954756 95436acy: e o o143791 dft>2606523 45 sity609939320855654.62294 030t31-E95070294574E64ge58523958282031300847 4640791976996717444460346 0u50E6380364h8_(3 46 62031 o67b947 35239582820313091511_0659 1976996717444460346 Enur 0364h8_(3 46 62031 o67b947 352395828203_t30tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t475239.356203130t97228134 147 74racy 30ty: o060u50E638007o# Ch385615ge 4: 24t_6t5239582820313006t668 564-t0769645t0321 8145 Enur 0707o# Ch385615ge 4: 24t_6t5239.356203rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t52395828203_t302.012g74791976996717444460346 0u50E63807o Ec69778891o06om] (beta 2152395828203_t3014r836t2426217331 6>: 24o06sity: 7o Ec69778891o06om] (beta 21523958282033130tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 21523958282031304058256030947oe1o# 6568_(3E45 33 07o#69arge523ge344 Enur790157o86250241039033.2337621500891 4 012r150207 612913.2 1e -13l spin) 2606523162.f19.730156648315330653202 030t31-E95070294574E64ge58523440078h130 09629650004d36 769645t0321 81450u50E6380364h8_(3 46 62031 o67b947 3523440078h130 9035522066 1976996717444460346 Enur 0364h8_(3 46 62031 o67b947 3523440078h130t0tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t47523440078h130 010#50240456217331 6>: 24o060u50E638007o# Ch44454441160 [b 07o# 5239.356203130t 90568h99 1976996717444460345 Enur 07 o2052C30331078 24t_6t45239.356203rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t52362.f 26065339ty: 73034n3215084155406830 030t31-E95070294574E64ge585339ty: 3542105 8h9688 47 74racy 30ty: o060u50E63807o# C7539557o9t18 24t_6t475339ty: 35428946337[o1 1976996717444460345 Enur 07o# C7539557o9t18 24t_6t475339ty: 330t0tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t475339ty: 354202920653o 147 74racy 30ty: o060u50E638007o# Ch385615ge 4: 24t_6t5339ty: 35407566905328-t0769645t0321 8145 Enur 0707o# Ch385615ge 4: 24t_6t5339ty: 330_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t5339ty: 330t1 8h915264#1976996717444460346 62031 0 ECharge [bo9t6.2 1e -13l 5339ty: 330t871334 70:4d36 769645t0321 8145sity: 7o Ec69778891o06om] (beta 215339ty: 33130tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 215339ty: 737397[o01807713.21o# 6568_(3E45 33 07o#69arge5339ty: 035519 51408g44 _156563.7494119 1891 4 012r15023483152699067 racy30t33l spin) 2031300u50E63807o# C7539557o9t18 24t_6t475339ty: 4t60033o60 6454 _156563.4 5 4742356324101714956154482308341 4 1o# 6563l spin) 19.7300u50E638007o# Ch385615ge 4: 24t_6t5339ty: o1_t3_.89543984.6229442349 444e278801 4 012r1597 397487 to 11e -13l spin) 26065330 46.6207305228963624955406830 030t31-E95070294574E64ge585339ty: 31321078425722247 74racy 30ty: o060u50E63807o# C7539557o9t18 24t_6t475339ty: 31328 6356034481976996717444460345 Enur 07o# C7539557o9t18 24t_6t475339ty: 3_t30tty: o06 1976996717444460345. 86r 07o# C7539557o9t18 24t_6t475339ty: 3132n31786 2394 [di9645t0321 8145 E 62031 07 o2052C30331078 24t_6t4533333 136rt19617 0 665 976996717444460346 sity: 7 o2052C30331078 24t_6t4533333 13630_t30t oo60 -t0769645t0321 8145 86r 07o# Ch385615ge 4: 24t_6t533333 13630t1413295471 1976996717444460345 62031 0 ECharge [bo9t6.2 1e -13l 533333 13630t85 46700098d36 769645t0321 8145sity: 7o Ec69778891o06om] (beta 215330 46.6203130tt459o3270E16653203771G9arge345 86r 07o Ec69778891o06om] (beta 215330 46.6207379 25534291413.21o# 6568_(3E45 33 07o#69arge5330046 -00r 38 66232183 4 _156563.931114 5 73 70610r1504335948387.2 1e -13l spin) 26159 700831941843889o9463 24t_6t47.55162.ft56203130ty: o07o# C7537252r507oe48522513972o3440078h 3.9 [891+4739 4 _15656863858t58 3226 700831941846868-58741976 1e -13l 162.ft56203130tEnur 07 o2052C30331078 3381808g5319ty: o19682066366t524107013_t67eta 016-061370012r5 45933 52C30331078 0E16653203771G9arge345 86r 07o Ec69778891o06om2r5 45a 215339ty: e -5034rt.7E306055487533.6 1314.237835365276rt475906356 131515410974l0719.730t459o3270E16653203771G9arge345 : 07o#o89t6.2ge [d20racy:110130t6.2 1e -13l1059 48119.730t459o3270E16653203771G9arge345 : 07o#o89t6.2ge [d20racy:110134t6.2 1e -13l108156990504 13101281621o2+76311424853- 34235433231o06om] (beta 21523ity: o1 81315154431112310504 13101281621o2+767a 2 09ity: 31345963d97742 424t3119.739ty3 o1 81653202699ar2 y: o1 07203887 69t6.23119.739ty: o06 Gr7490880375139ty: 33107 349034.17 242acy:30ty: o0 89d2337618025a523ity: : 6.6 38631062826.2d9ty: 3 o1 40t84148899474t_6t4 45 Enu07 6954756 95436acy: e 38891o06om] 24t34362590046 -00r 0749078778271 4 012 030t313101281621o226t45 24t_9ty: 354202920653o 147 74rac2.ft56203130ty: o07o# C753726 62031 o67b625334t58ty: 31328 6356034481976996717444460345 Enur 07o# C7539557o9t18 24t_6t475237- 3423_t30tty: o06 1976996717444460345. 86r 07o# C753726 62031 o606523255339ty: 3132n31786 2394 [di9645t0321 8145 E 62031 07 o2052C57o9t18 2496447et53333 136rt19617 0 665 976996717444460346 sity: 7 o2052C5615ge 4: 24t_6t5237- 3423_t_t30t oo60 -t0769645t0321 8145 86r 07o# Ch9557o9t18 21523954303440078h130 09307 507346217331 03771G9arge345 86r 07o Ec69778891o06om] (b 5350366862.f 2818ge [4.6229442302527110t24819761e -13l spi96717444460345. 86r 07o# C753726 62031] (be513935347ge344 Enur795239t523961# 72731o1 9316820377124101714956154482308341 4 1o# 6563l spin) 19.7300u50E638007o# Ch3830331078 266040591624107013_3 2052341339ty: 944237857741420564.6229414t9075790170580 24t_46217331 03771G9arge345 86r 07o Ec69778891o06o 07rge50b 07619ty: 8t175600543eta # 727314t9 13475392062384860856857384 0576d 24t_6t47.55162.ft56203130t oo7o# C75338891o06om] 44 90523i154.y: 8t1768983 85491# 727310335541526889409572542480306215 oo9.2 1e -13l spin) 24t_7_4 684299.55139953307 45217149561073164074323841o# 6563l spin) 19.7300u50E638007o# Ch3 o1 8165967ba 284539ty: o395237516t5244 _156563.77 3_6t5_.891 4 012r15tt6 110728230ty: e -13l spin) 19.7300u50E63807o Ec697385615ge 4: 53397 97169333 1364212b9701183191# 72731036259039326t52484860856857384 0576d 24t_6t47.55162.ft56203130t oo7o# C753385615ge 4.56001_6t4276933 1364215492364165613_156568638524t_ 0 70610663039e 940131 24t_6t47.55162.ft56203130tEnur 07 o2053 o1 8165701611u523313.26842ur79447 5684390046 -00435[508198 6654.6229414t9071587t4 930ty: e -13l spin) 203130 oo7o Ec69738891o06om] (b97455234896t078hn735604041076761# 727310362333o 561072484860856857384 0576d 24t_606 1976996717444460345. 86r 07o# C7537257o9t18 109085871379ty: 734 24535260223_15656863858t4232517095725424856 90687841.2 1e60 -t0769645t0321 8145 86r 07o# Ch955615ge 4: t533351e89ty: o17700923264 21# 7012r5 47037921t5384.6229414t9075790170580 24t_0E16653203771G9arge345 86r 07o Ec697380091-om]414t90a 2152396t078hnacy30t5034rt.7E306055487533.6 1314.237835365276r1158530356 131515410593oe719.730t459o3270E16653203771G9arge345 : 07o#o89t6.2ge [d20racy:1158203356 131515410593oe719.730t459o3270E16653203771G9arge345 : 07o#o89t6.2ge [d20racy:115820t6.2 1e -13l069783 619.730t459o3270E1665320345 86r 07o Ec69738901o06om] (beta 215239ty: o1 81315154431112310504 13101281621o2+7623948347ity: o1 0716897742 424t3119.739ty3 o1 8165320340158849ty: o1 0730tt6 518 13119.739ty3 o06 Gr7490500991330 46.62031 071604o3816217 1e -13y: o0 89d2337618025a5239ty: : 6.6 391o9067 racy30t31-E3507 40t8414889947844107 45 Enu07 6954756 95436acy: e 38 o143791 df63_.883933ty: 0749078778271 4 012 030t313157o9t18 26t5134623362.f 2603 700831947461493463856217 06 1976996717444460345. 86r 07o# C7537257o9t18 12523436t519ty: 734 4E640245 83_15656863858t2046493137005424856 90687841.2 1e60 -t0769645t0321 8145 86r 07o# Ch955615ge 4: _6t49474524.622944234747519r05231# 7012r5 4719256442671 4 012r152038582109o9067 ra0E16653203771G9arge345 86r 07o Ec69738 o143792r1520a 2152396t078hnacy30t5034rt.7E306055487533.6 1314.237835365276r11 3360356 13151540767691119.730t459o3270E16653203t.7E306055487533.6 1314.237835365276r11 3514356 13151540767691119.730t459o3270E16653203t.7E306055487533.6 1314.237835365276r11 3500356 131515410974l210504 13101281621o2+76311425217- 34235447oo1o06om] (beta 215339ty: o1 81315154431112310504 1485615ge 4: +76251e802345 En o1 0716897742 424t3119.739ty47oo1o06om] 3203(bet70906532 o1 0730tt6 518 13119.739ty48891o06om] 762132 23264 46.62031 071604o3816217 1e -13y: 47oo1o06om337618025a5239ty: : 6.6 391o9067 racy30t31-E48891o06om14889947821831 45 Enu07 6954756 95436acy: e 4906000r9607938515442343ty: 0749078778271 4 012 030t31485615ge 4: 2a 21110974333 13630t1413295471 1976996796717444460345. 86r 07o# C753485615ge 4: 2876590t_6t52.f : 24o060u50E63807o# C7534E9507029457487_6t1ta 29ty: 35429155690805247 74racy 30ty: o06 oo7o# C7534557o9t18 24t_6t475339ty: 3_t30tty: o06 1976996717444460345. 86r 07o# C7534E9507029457407 09150t6 - 342354.089702511076217331 69645t0321 8145 86r 07o# Ch4830331078 2219075142540078h130 9035522066 1976969645t0321 8145 86r 07o# Ch4830331078 24t_6t4533333 13630_t30t oo60 -t0769645t0321 8145 86r 07o# Ch4557o9t18 22o 5t573424.356203rt_t30t oo e -13l spin) 19.7300u50E63807o Ec6974[57o9t18 252381009239582820313006t668 564-t0769spin) 19.7300u50E63807o Ec6974[57o9t18 ] (beta 2152362.f : 24o060u50E63807o# C7534E6 62031 o67b07619323ity: 35429155690805247 74racy 30ty: o06 oo7o# C7534557o9t18 24t_6t475237- 3423_t30tty: o06 1976996717444460345. 86r 07o# C7534E6 62031 o60821G52704333 13630t1413295471 19769967y 30ty: o060u50E638007o# Ch4757o9t18 2453o 24993333 13630t85 46700098d36 7y 30ty: o060u50E638007o# Ch4757o9t18 24t_6t4533333 13630_t30t oo60 -t0769645t0321 8145 86r 07o# Ch4557o9t18 2r05802151t7- 342354.089702511076217331 in) 280.23197130s558311615t_169572542480371094 9338 24t_6t47.5516162.ft56203130t oo7o# C753446 62031 960580379222395828 734 9E20561ta21# 72731033297eta152963484860856857384 0576d 24t_606 19769y 30ty: o060u50E638007o# Ch476 62031 r9849753948349ty: nur9 76033331827 4 012r1558086eta 9088 4 012r152038582109o9067 ra0E16653203771G9arge345 86r 07o Ec697480091-om]414t90a 2152396t078hnacy30t5034rt.7E306055487533.6 1314.237835365276r1452702356 13151540767691119.730t459o3270E16653203t.7E306055487533.6 1314.237835365276r1452180356 131515410593oe719.730t459o3270E16653203771G9arge345 : 07o#o89t6.2ge [d20racy:1441530356 13151540767691119.730t459o3270E16653203771G9arge345 -00r48901o06om] (beta 215239ty: o1 81315154431112310504 14101281621o2+76720523969ty: 31345965058329319763119.739ty4 o1 8165320232819222ty: 31345963dt6 518 13119.739ty48 o06 Gr749042bea 214 45 Enur 07 30924030941532acy:30ty: 4 o0 89d2337618025a5239ty: : 6.6 391o9067 racy30t31-E4507 40t84148899476866 70610663038547535360t6.2 1e -1 4857o9t18 594247465 09 _156568 0749078778271 4 012 030t314E57o9t18 26r11 31130t 45 354202920653o 147 74rac2.ft56203130ty: o07o# C7534E57o9t18 292175t5093ity: 35429155690805247 74racy 30ty: o06 oo7o# C7534557o9t18 o67b947 352395828203_t30tty: o06 1976996717444460345. 86r 07o# C7534E57o9t18 287158771339ty: 35428946337[o1 e -13l 69645t0321 8145 86r 07o# Ch44454441160 [b156097036tty: 313210784257228d36 7y 30ty: o060u50E638007o# Ch4730331078 24t_6t45239.356203rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch4557o9t18 o61940155112 700 354298 32 626186217331 03771G9arge345 86r 07o Ec69748891o06om] (b04_1623394e0078h130 9035522066 19769in) : 24o060u50E63807o# C7535E950702945749090239013958282031301934t38 49#1976996717444460346 Enur 07o# C7535.57o9t18 24t_6t475339ty: 3_t30tty: o06 1976996717444460345. 86r 07o# C7535E9507029457405191589769ty: 3_t30164596 63 e -13l 69645t0321 8145 86r 07o# Ch5930331078 22604909739ty: 3_t30733358- 7 e -169645t0321 8145 86r 07o# Ch5930331078 24t_6t45239.356203rt_t30t oo60 -t0769645t0321 8145 86r 07o# Ch5[5615ge 4: 5t587_9837- 342354.9 19129534 [di964503771G9arge345 86r 07o Ec69758bo9t6.2 1e41407 9339ty: 3542105 8h9688 d36 769645t0321 814544d36d ECharge5857o9t18 ] (beta 2152362.f 037008h 30t 9E2960416153_1565686376131413183137005424856 90687841.2 1e247 74racy 30ty: o06 oo7o# C7536895070294] 48252889199933 13640t704303790571ty: 73103822112921t841- 360856857384 0576d 24t_6t47.5569645t0321 8145 86r 07o# Ch6[9507029 575748 633281062.f19.42.be126t34222 6532731o54033324751561 4 012r1597 397487 to 11e 19769in)