6815 lines
235 KiB
Plaintext
6815 lines
235 KiB
Plaintext
<preamble>
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<Code_and_file_information>
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Git Branch: f-polarisation; tag, hash: v1.0.5-pre-127-g601f3c02
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Date generated : 2022/08/16 at 16:18
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</Code_and_file_information>
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<Conquest_pseudopotential_info>
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Hamann code version : v3.3.1
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Hamann input file name: Ti.in (appended at end of file)
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Core radii (bohr) : l=0 1.350 l=1 1.300 l=2 1.650
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4 valence shells : 3s 3p 4s 3d
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XC functional code : 3
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XC description : Perdew & Wang
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Includes partial core corrections
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</Conquest_pseudopotential_info>
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<Conquest_basis_info>
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Ti basis set with Perdew & Wang functional
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n = 3, l = 0, 1 zetas Semi-core
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Radii: 3.32
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n = 3, l = 1, 1 zetas Semi-core
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Radii: 3.79
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n = 4, l = 0, 2 zetas
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Radii: 8.13 4.07
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n = 3, l = 2, 2 zetas
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Radii: 8.13 4.07
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n = 4, l = 1, 1 zetas, perturbative polarisation shell
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Radii: 8.13
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</Conquest_basis_info>
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<pseudopotential_header>
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Ti xx nrl pcec
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</pseudopotential_header>
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</preamble>
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Ti # Element symbol
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Ti # Label
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22 # Atomic number
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12.0000000000 # Valence charge
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47.8800000000 # Mass
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0.0000000000 # Self energy
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2 7 # Lmax for basis, no of orbitals
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2 6 # Lmax for projectors, no of proj
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# PAOs:_______________
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0 3 1 0 2.000000 #orbital l, n, z, is_polarized, population
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333 0.0100087584017340 3.3229077893756758
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0.00000000000 0.95976675373
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0.01000875840 0.96006247024
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0.02001751680 0.96094884817
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0.03002627521 0.96242357476
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0.04003503361 0.96448280177
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0.05004379201 0.96712115495
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0.06005255041 0.97033174731
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0.07006130881 0.97410619618
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0.08007006721 0.97843464400
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0.09007882562 0.98330578283
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0.10008758402 0.98870688260
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0.11009634242 0.99462382296
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0.12010510082 1.00104112880
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0.13011385922 1.00794200933
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0.14012261762 1.01530840063
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0.15013137603 1.02312101171
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0.16014013443 1.03135937390
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0.17014889283 1.04000189345
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0.18015765123 1.04902590747
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0.19016640963 1.05840774275
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0.20017516803 1.06812277764
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0.21018392644 1.07814550666
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0.22019268484 1.08844960782
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0.23020144324 1.09900801235
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0.24021020164 1.10979297679
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0.25021896004 1.12077615716
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0.26022771845 1.13192868501
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0.27023647685 1.14322124518
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0.28024523525 1.15462415500
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0.29025399365 1.16610744467
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0.30026275205 1.17764093857
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0.31027151045 1.18919433727
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0.32028026886 1.20073729991
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0.33028902726 1.21223952667
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0.34029778566 1.22367084106
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0.35030654406 1.23500127179
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0.36031530246 1.24620113368
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0.37032406086 1.25724110767
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0.38033281927 1.26809231932
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0.39034157767 1.27872641562
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0.40035033607 1.28911563987
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0.41035909447 1.29923290417
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0.42036785287 1.30905185946
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0.43037661127 1.31854696263
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0.44038536968 1.32769354061
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0.45039412808 1.33646785101
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0.46040288648 1.34484713932
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0.47041164488 1.35280969221
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0.48042040328 1.36033488691
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0.49042916168 1.36740323647
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0.50043792009 1.37399643060
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0.51044667849 1.38009737224
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0.52045543689 1.38569020948
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0.53046419529 1.39076036292
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0.54047295369 1.39529454836
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0.55048171210 1.39928079481
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0.56049047050 1.40270845780
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0.57049922890 1.40556822800
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0.58050798730 1.40785213523
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0.59051674570 1.40955354794
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0.60052550410 1.41066716817
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0.61053426251 1.41118902227
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0.62054302091 1.41111644731
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0.63055177931 1.41044807352
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0.64056053771 1.40918380281
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0.65056929611 1.40732478369
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0.66057805451 1.40487338264
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0.67058681292 1.40183315229
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0.68059557132 1.39820879655
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0.69060432972 1.39400613304
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0.70061308812 1.38923205286
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0.71062184652 1.38389447828
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0.72063060492 1.37800231822
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0.73063936333 1.37156542209
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0.74064812173 1.36459453210
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0.75065688013 1.35710123429
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0.76066563853 1.34909790861
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0.77067439693 1.34059767817
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0.78068315534 1.33161435796
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0.79069191374 1.32216240336
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0.80070067214 1.31225685840
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0.81070943054 1.30191330425
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0.82071818894 1.29114780792
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0.83072694734 1.27997687146
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0.84073570575 1.26841738175
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0.85074446415 1.25648656114
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0.86075322255 1.24420191884
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0.87076198095 1.23158120348
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0.88077073935 1.21864235670
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0.89077949775 1.20540346795
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0.90078825616 1.19188273057
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0.91079701456 1.17809839922
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0.92080577296 1.16406874871
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0.93081453136 1.14981203418
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0.94082328976 1.13534645280
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0.95083204816 1.12069010691
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0.96084080657 1.10586096859
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0.97084956497 1.09087684576
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0.98085832337 1.07575534970
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0.99086708177 1.06051386402
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1.00087584017 1.04516951507
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1.01088459858 1.02973914380
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1.02089335698 1.01423927892
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1.03090211538 0.99868611152
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1.04091087378 0.98309547099
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1.05091963218 0.96748280228
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1.06092839058 0.95186314443
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1.07093714899 0.93625111043
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1.08094590739 0.92066086832
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1.09095466579 0.90510612353
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1.10096342419 0.88960010248
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1.11097218259 0.87415553745
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1.12098094099 0.85878465260
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1.13098969940 0.84349915129
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1.14099845780 0.82831020459
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1.15100721620 0.81322844109
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1.16101597460 0.79826393790
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1.17102473300 0.78342621292
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1.18103349140 0.76872421844
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1.19104224981 0.75416633593
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1.20105100821 0.73976037222
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1.21105976661 0.72551355696
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1.22106852501 0.71143254138
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1.23107728341 0.69752339848
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1.24108604182 0.68379162444
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1.25109480022 0.67024214154
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1.26110355862 0.65687930229
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1.27111231702 0.64370689502
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1.28112107542 0.63072815085
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1.29112983382 0.61794575186
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1.30113859223 0.60536184077
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1.31114735063 0.59297803180
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1.32115610903 0.58079542286
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1.33116486743 0.56881460939
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1.34117362583 0.55703569720
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1.35118238423 0.54545832434
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1.36119114264 0.53408165713
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1.37119990104 0.52290448620
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1.38120865944 0.51192535658
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1.39121741784 0.50114267160
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1.40122617624 0.49055476139
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1.41123493464 0.48015983292
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1.42124369305 0.46995600625
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1.43125245145 0.45994131596
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1.44126120985 0.45011372120
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1.45126996825 0.44047111304
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1.46127872665 0.43101132171
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1.47128748505 0.42173212340
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1.48129624346 0.41263124660
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1.49130500186 0.40370637811
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1.50131376026 0.39495516864
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1.51132251866 0.38637523797
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1.52133127706 0.37796417996
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1.53134003547 0.36971956702
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1.54134879387 0.36163895447
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1.55135755227 0.35371988446
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1.56136631067 0.34595988973
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1.57137506907 0.33835649708
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1.58138382747 0.33090723057
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1.59139258588 0.32360961453
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1.60140134428 0.31646117635
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1.61141010268 0.30945944905
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1.62141886108 0.30260197368
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1.63142761948 0.29588630153
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1.64143637788 0.28930999618
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1.65144513629 0.28287063537
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1.66145389469 0.27656581275
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1.67146265309 0.27039313947
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1.68147141149 0.26435024563
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1.69148016989 0.25843478162
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1.70148892829 0.25264441935
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1.71149768670 0.24697685332
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1.72150644510 0.24142980167
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1.73151520350 0.23600100707
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1.74152396190 0.23068823749
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1.75153272030 0.22548928700
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1.76154147871 0.22040197635
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1.77155023711 0.21542415359
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1.78155899551 0.21055369454
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1.79156775391 0.20578850322
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1.80157651231 0.20112651223
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1.81158527071 0.19656568310
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1.82159402912 0.19210400645
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1.83160278752 0.18773950231
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1.84161154592 0.18347022019
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1.85162030432 0.17929423926
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1.86162906272 0.17520966835
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1.87163782112 0.17121464608
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1.88164657953 0.16730734077
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1.89165533793 0.16348595044
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1.90166409633 0.15974870278
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1.91167285473 0.15609385499
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1.92168161313 0.15251969370
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1.93169037153 0.14902453482
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1.94169912994 0.14560672336
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1.95170788834 0.14226463327
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1.96171664674 0.13899666718
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1.97172540514 0.13580125622
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1.98173416354 0.13267685978
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1.99174292195 0.12962196520
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2.00175168035 0.12663508756
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2.01176043875 0.12371476937
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2.02176919715 0.12085958028
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2.03177795555 0.11806811677
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2.04178671395 0.11533900185
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2.05179547236 0.11267088473
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2.06180423076 0.11006244050
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2.07181298916 0.10751236978
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2.08182174756 0.10501939841
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2.09183050596 0.10258227708
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2.10183926436 0.10019978098
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2.11184802277 0.09787070949
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2.12185678117 0.09559388577
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2.13186553957 0.09336815644
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2.14187429797 0.09119239122
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2.15188305637 0.08906548254
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2.16189181477 0.08698634525
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2.17190057318 0.08495391617
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2.18190933158 0.08296715380
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2.19191808998 0.08102503793
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2.20192684838 0.07912656931
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2.21193560678 0.07727076926
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2.22194436518 0.07545667932
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2.23195312359 0.07368336092
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2.24196188199 0.07194989503
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2.25197064039 0.07025538177
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2.26197939879 0.06859894012
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2.27198815719 0.06697970752
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2.28199691560 0.06539683960
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2.29200567400 0.06384950976
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2.30201443240 0.06233690892
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2.31202319080 0.06085824512
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2.32203194920 0.05941274323
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2.33204070760 0.05799964464
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2.34204946601 0.05661820689
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2.35205822441 0.05526770341
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2.36206698281 0.05394742319
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2.37207574121 0.05265667043
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2.38208449961 0.05139476433
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2.39209325801 0.05016103868
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2.40210201642 0.04895484167
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2.41211077482 0.04777553551
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2.42211953322 0.04662249621
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2.43212829162 0.04549511327
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2.44213705002 0.04439278939
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2.45214580842 0.04331494021
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2.46215456683 0.04226099406
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2.47216332523 0.04123039166
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2.48217208363 0.04022258588
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2.49218084203 0.03923704147
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2.50218960043 0.03827323484
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2.51219835884 0.03733065376
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2.52220711724 0.03640879717
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2.53221587564 0.03550717488
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2.54222463404 0.03462530741
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2.55223339244 0.03376272569
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2.56224215084 0.03291897087
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2.57225090925 0.03209359409
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2.58225966765 0.03128615625
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2.59226842605 0.03049622781
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2.60227718445 0.02972338857
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2.61228594285 0.02896722747
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2.62229470125 0.02822734236
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2.63230345966 0.02750333985
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2.64231221806 0.02679483506
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2.65232097646 0.02610145147
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2.66232973486 0.02542282070
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2.67233849326 0.02475858235
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2.68234725166 0.02410838380
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2.69235601007 0.02347188003
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2.70236476847 0.02284873348
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2.71237352687 0.02223861384
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2.72238228527 0.02164119787
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2.73239104367 0.02105616931
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2.74239980208 0.02048321863
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2.75240856048 0.01992204293
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2.76241731888 0.01937234575
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2.77242607728 0.01883383695
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2.78243483568 0.01830623254
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2.79244359408 0.01778925452
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2.80245235249 0.01728263079
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2.81246111089 0.01678609495
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2.82246986929 0.01629938618
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2.83247862769 0.01582224914
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2.84248738609 0.01535443379
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2.85249614449 0.01489569529
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2.86250490290 0.01444579385
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2.87251366130 0.01400449464
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2.88252241970 0.01357156764
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2.89253117810 0.01314678751
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2.90253993650 0.01272993351
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2.91254869490 0.01232078937
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2.92255745331 0.01191914316
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2.93256621171 0.01152478720
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2.94257497011 0.01113751795
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2.95258372851 0.01075713588
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2.96259248691 0.01038344540
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2.97260124531 0.01001625476
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2.98261000372 0.00965537591
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2.99261876212 0.00930062442
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3.00262752052 0.00895181941
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3.01263627892 0.00860878344
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3.02264503732 0.00827134240
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3.03265379573 0.00793932543
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3.04266255413 0.00761256485
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3.05267131253 0.00729089604
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3.06268007093 0.00697415740
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3.07268882933 0.00666219021
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3.08269758773 0.00635483859
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3.09270634614 0.00605194941
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3.10271510454 0.00575337220
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3.11272386294 0.00545895909
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3.12273262134 0.00516856470
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3.13274137974 0.00488204612
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3.14275013814 0.00459926279
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3.15275889655 0.00432007643
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3.16276765495 0.00404435101
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3.17277641335 0.00377195263
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3.18278517175 0.00350274948
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3.19279393015 0.00323661178
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3.20280268855 0.00297341170
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3.21281144696 0.00271302327
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3.22282020536 0.00245532237
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3.23282896376 0.00220018663
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3.24283772216 0.00194749538
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3.25284648056 0.00169712959
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3.26285523897 0.00144897180
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3.27286399737 0.00120290609
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3.28287275577 0.00095881799
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3.29288151417 0.00071659369
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3.30289027257 0.00047612220
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3.31289903097 0.00023729372
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3.32290778938 0.00000000000
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1 3 1 0 6.000000 #orbital l, n, z, is_polarized, population
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379 0.0100233322741259 3.7888195996195995
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0.00000000000 3.56835822309
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0.01002333227 3.56786303537
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0.02004666455 3.56637800404
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0.03006999682 3.56390473648
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0.04009332910 3.56044590383
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0.05011666137 3.55600523081
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0.06013999364 3.55058748136
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0.07016332592 3.54419844030
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0.08018665819 3.53684489136
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0.09020999047 3.52853459171
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0.10023332274 3.51927624332
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0.11025665502 3.50907946151
|
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1.63380316068 0.21005738969
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1.65384982523 0.19986254388
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1.68391982205 0.18551184073
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1.69394315433 0.18096674663
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1.71398981888 0.17221627157
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1.72401315115 0.16800514936
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1.73403648342 0.16389972847
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1.75408314797 0.15599527782
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1.98461979028 0.08880196171
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1.99464312255 0.08667129400
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2.00466645483 0.08459319801
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2.01468978710 0.08256633471
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2.16503977121 0.05749962503
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2.18508643576 0.05480572898
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2.20513310031 0.05224095474
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2.21515643258 0.05100496809
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2.49580973626 0.02619533879
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2.53590306535 0.02382472985
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2.55594972990 0.02272096573
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2.56597306218 0.02218831302
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2.57599639445 0.02166806169
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2.58601972672 0.02115990798
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2.59604305900 0.02066355578
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2.60606639127 0.02017871644
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2.61608972355 0.01970510855
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2.62611305582 0.01924245778
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2.63613638810 0.01879049669
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2.64615972037 0.01834896453
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2.65618305264 0.01791760708
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2.66620638492 0.01749617649
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2.68625304947 0.01668213528
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2.69627638174 0.01628905928
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2.70629971401 0.01590497907
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2.71632304629 0.01552967621
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2.72634637856 0.01516293766
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2.73636971084 0.01480455569
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2.74639304311 0.01445432773
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2.75641637538 0.01411205622
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2.76643970766 0.01377754848
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2.77646303993 0.01345061661
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2.78648637221 0.01313107734
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2.79650970448 0.01281875193
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2.80653303676 0.01251346603
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2.81655636903 0.01221504959
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2.82657970130 0.01192333673
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2.83660303358 0.01163816567
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2.84662636585 0.01135937856
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2.85664969813 0.01108682144
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2.86667303040 0.01082034411
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2.87669636267 0.01055980004
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2.88671969495 0.01030504627
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|
2.89674302722 0.01005594334
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|
2.90676635950 0.00981235517
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|
2.91678969177 0.00957414899
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2.92681302404 0.00934119526
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2.93683635632 0.00911336757
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2.94685968859 0.00889054258
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2.95688302087 0.00867259995
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2.96690635314 0.00845942220
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2.97692968542 0.00825089472
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|
2.98695301769 0.00804690567
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|
2.99697634996 0.00784734585
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3.00699968224 0.00765210874
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|
3.01702301451 0.00746109034
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3.02704634679 0.00727418915
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3.03706967906 0.00709130610
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3.04709301133 0.00691234448
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3.05711634361 0.00673720990
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|
3.06713967588 0.00656581019
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3.07716300816 0.00639805540
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3.08718634043 0.00623385770
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|
3.09720967270 0.00607313135
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|
3.10723300498 0.00591579263
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3.11725633725 0.00576175980
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|
3.12727966953 0.00561095304
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3.13730300180 0.00546329444
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3.14732633408 0.00531870788
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3.15734966635 0.00517711905
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3.16737299862 0.00503845539
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3.17739633090 0.00490264600
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3.18741966317 0.00476962168
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3.19744299545 0.00463931480
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3.20746632772 0.00451165934
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3.21748965999 0.00438659078
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|
3.22751299227 0.00426404611
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|
3.23753632454 0.00414396379
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|
3.24755965682 0.00402628367
|
|
3.25758298909 0.00391094700
|
|
3.26760632137 0.00379789639
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|
3.27762965364 0.00368707576
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|
3.28765298591 0.00357843029
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|
3.29767631819 0.00347190643
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|
3.30769965046 0.00336745187
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|
3.31772298274 0.00326501544
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|
3.32774631501 0.00316454718
|
|
3.33776964728 0.00306599822
|
|
3.34779297956 0.00296932082
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|
3.35781631183 0.00287446829
|
|
3.36783964411 0.00278139501
|
|
3.37786297638 0.00269005637
|
|
3.38788630865 0.00260040875
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|
3.39790964093 0.00251240950
|
|
3.40793297320 0.00242601694
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|
3.41795630548 0.00234119028
|
|
3.42797963775 0.00225788965
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|
3.43800297003 0.00217607605
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|
3.44802630230 0.00209571133
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|
3.45804963457 0.00201675818
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|
3.46807296685 0.00193918010
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|
3.47809629912 0.00186294139
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|
3.48811963140 0.00178800710
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|
3.49814296367 0.00171434306
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|
3.50816629594 0.00164191580
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|
3.51818962822 0.00157069261
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|
3.52821296049 0.00150064143
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|
3.53823629277 0.00143173091
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|
3.54825962504 0.00136393035
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|
3.55828295731 0.00129720970
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|
3.56830628959 0.00123153954
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|
3.57832962186 0.00116689104
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|
3.58835295414 0.00110323601
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|
3.59837628641 0.00104054681
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|
3.60839961869 0.00097879636
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|
3.61842295096 0.00091795818
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|
3.62844628323 0.00085800626
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|
3.63846961551 0.00079891518
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|
3.64849294778 0.00074066000
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|
3.65851628006 0.00068321626
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|
3.66853961233 0.00062656003
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|
3.67856294460 0.00057066780
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|
3.68858627688 0.00051551658
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|
3.69860960915 0.00046108377
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|
3.70863294143 0.00040734724
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|
3.71865627370 0.00035428529
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|
3.72867960597 0.00030187661
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|
3.73870293825 0.00025010031
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|
3.74872627052 0.00019893578
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|
3.75874960280 0.00014836285
|
|
3.76877293507 0.00009836199
|
|
3.77879626735 0.00004891397
|
|
3.78881959962 0.00000000000
|
|
0 4 1 0 2.000000 #orbital l, n, z, is_polarized, population
|
|
813 0.0100115356534480 8.1293669505997599
|
|
0.00000000000 -0.28549254017
|
|
0.01001153565 -0.28559273904
|
|
0.02002307131 -0.28589299528
|
|
0.03003460696 -0.28639228885
|
|
0.04004614261 -0.28708892379
|
|
0.05005767827 -0.28798053434
|
|
0.06006921392 -0.28906409337
|
|
0.07008074957 -0.29033592324
|
|
0.08009228523 -0.29179170897
|
|
0.09010382088 -0.29342651351
|
|
0.10011535653 -0.29523479529
|
|
0.11012689219 -0.29721042769
|
|
0.12013842784 -0.29934672058
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7.73891706012 0.00406309968
|
|
7.74892859577 0.00395253280
|
|
7.75894013142 0.00384234913
|
|
7.76895166708 0.00373254471
|
|
7.77896320273 0.00362311562
|
|
7.78897473838 0.00351405792
|
|
7.79898627404 0.00340536770
|
|
7.80899780969 0.00329704107
|
|
7.81900934534 0.00318907416
|
|
7.82902088100 0.00308146309
|
|
7.83903241665 0.00297420402
|
|
7.84904395230 0.00286729311
|
|
7.85905548796 0.00276072654
|
|
7.86906702361 0.00265450051
|
|
7.87907855926 0.00254861121
|
|
7.88909009492 0.00244305488
|
|
7.89910163057 0.00233782774
|
|
7.90911316622 0.00223292604
|
|
7.91912470188 0.00212834605
|
|
7.92913623753 0.00202408405
|
|
7.93914777318 0.00192013631
|
|
7.94915930884 0.00181649914
|
|
7.95917084449 0.00171316886
|
|
7.96918238014 0.00161014180
|
|
7.97919391580 0.00150741430
|
|
7.98920545145 0.00140498271
|
|
7.99921698710 0.00130284341
|
|
8.00922852276 0.00120099276
|
|
8.01924005841 0.00109942717
|
|
8.02925159407 0.00099814305
|
|
8.03926312972 0.00089713677
|
|
8.04927466537 0.00079640477
|
|
8.05928620103 0.00069594353
|
|
8.06929773668 0.00059574949
|
|
8.07930927233 0.00049581914
|
|
8.08932080799 0.00039614894
|
|
8.09933234364 0.00029673541
|
|
8.10934387929 0.00019757506
|
|
8.11935541495 0.00009866441
|
|
8.12936695060 0.00000000000
|
|
0 4 2 0 0.000000 #orbital l, n, z, is_polarized, population
|
|
407 0.0100244595735842 4.0699305868751887
|
|
0.00000000000 -1.34674754638
|
|
0.01002445957 -1.34699614879
|
|
0.02004891915 -1.34774110228
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|
0.03007337872 -1.34897984851
|
|
0.04009783829 -1.35070813392
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|
0.05012229787 -1.35292002501
|
|
0.06014675744 -1.35560792968
|
|
0.07017121702 -1.35876262452
|
|
0.08019567659 -1.36237328777
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|
0.09022013616 -1.36642753794
|
|
0.10024459574 -1.37091147776
|
|
0.11026905531 -1.37580974324
|
|
0.12029351488 -1.38110555772
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|
0.13031797446 -1.38678079037
|
|
0.14034243403 -1.39281601918
|
|
0.15036689360 -1.39919059772
|
|
0.16039135318 -1.40588272578
|
|
0.17041581275 -1.41286952314
|
|
0.18044027232 -1.42012710637
|
|
0.19046473190 -1.42763066827
|
|
0.20048919147 -1.43535455940
|
|
0.21051365105 -1.44327237160
|
|
0.22053811062 -1.45135702292
|
|
0.23056257019 -1.45958084370
|
|
0.24058702977 -1.46791566340
|
|
0.25061148934 -1.47633289785
|
|
0.26063594891 -1.48480363659
|
|
0.27066040849 -1.49329872990
|
|
0.28068486806 -1.50178887527
|
|
0.29070932763 -1.51024470305
|
|
0.30073378721 -1.51863686085
|
|
0.31075824678 -1.52693609659
|
|
0.32078270635 -1.53511333977
|
|
0.33080716593 -1.54313978094
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|
0.34083162550 -1.55098694897
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|
0.35085608508 -1.55862678601
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|
0.36088054465 -1.56603171997
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|
0.37090500422 -1.57317473437
|
|
0.38092946380 -1.58002943534
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|
0.39095392337 -1.58657011577
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|
0.40097838294 -1.59277181643
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|
0.41100284252 -1.59861038396
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|
0.42102730209 -1.60406252575
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|
0.43105176166 -1.60910586150
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|
0.44107622124 -1.61371897159
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|
0.45110068081 -1.61788144205
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0.46112514038 -1.62157390624
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0.48117405953 -1.62747681248
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0.49119851911 -1.62965408586
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|
0.50122297868 -1.63129507543
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|
0.51124743825 -1.63238615846
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|
0.52127189783 -1.63291493892
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|
0.53129635740 -1.63287026563
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|
0.54132081697 -1.63224224709
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|
0.55134527655 -1.63102226302
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|
0.56136973612 -1.62920297264
|
|
0.57139419569 -1.62677831967
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|
0.58141865527 -1.62374353414
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|
0.59144311484 -1.62009513089
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|
0.60146757442 -1.61583090503
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|
0.61149203399 -1.61094992415
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|
0.62151649356 -1.60545251741
|
|
0.63154095314 -1.59934026161
|
|
0.64156541271 -1.59261596411
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|
0.65158987228 -1.58528364285
|
|
0.66161433186 -1.57734850332
|
|
0.67163879143 -1.56881691268
|
|
0.68166325100 -1.55969637100
|
|
0.69168771058 -1.54999547971
|
|
0.70171217015 -1.53972390741
|
|
0.71173662972 -1.52889235299
|
|
0.72176108930 -1.51751250627
|
|
0.73178554887 -1.50559700620
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|
0.74181000845 -1.49315939676
|
|
0.75183446802 -1.48021408074
|
|
0.76185892759 -1.46677627139
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|
0.77188338717 -1.45286194228
|
|
0.78190784674 -1.43848777538
|
|
0.79193230631 -1.42367110760
|
|
0.80195676589 -1.40842987605
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|
0.81198122546 -1.39278256195
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|
0.82200568503 -1.37674813381
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|
0.83203014461 -1.36034598963
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|
0.84205460418 -1.34359589876
|
|
0.85207906375 -1.32651794331
|
|
0.86210352333 -1.30913245957
|
|
0.87212798290 -1.29145997959
|
|
0.88215244248 -1.27352117308
|
|
0.89217690205 -1.25533679004
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|
0.90220136162 -1.23692760418
|
|
0.91222582120 -1.21831435753
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|
0.92225028077 -1.19951770623
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0.93227474034 -1.18055816806
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|
0.94229919992 -1.16145607154
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0.95232365949 -1.14223150711
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|
0.96234811906 -1.12290428038
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|
0.97237257864 -1.10349386776
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|
0.98239703821 -1.08401937447
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|
0.99242149778 -1.06449949528
|
|
1.00244595736 -1.04495247791
|
|
1.01247041693 -1.02539608925
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|
1.02249487651 -1.00584758459
|
|
1.03251933608 -0.98632367976
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|
1.04254379565 -0.96684052635
|
|
1.05256825523 -0.94741368994
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|
1.06259271480 -0.92805813139
|
|
1.07261717437 -0.90878819117
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|
1.08264163395 -0.88961757670
|
|
1.09266609352 -0.87055935254
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|
1.10269055309 -0.85162593347
|
|
1.11271501267 -0.83282908032
|
|
1.12273947224 -0.81417989840
|
|
1.13276393182 -0.79568883844
|
|
1.14278839139 -0.77736569988
|
|
1.15281285096 -0.75921963632
|
|
1.16283731054 -0.74125916303
|
|
1.17286177011 -0.72349216630
|
|
1.18288622968 -0.70592591447
|
|
1.19291068926 -0.68856707037
|
|
1.20293514883 -0.67142170516
|
|
1.21295960840 -0.65449531320
|
|
1.22298406798 -0.63779282784
|
|
1.23300852755 -0.62131863797
|
|
1.24303298712 -0.60507660516
|
|
1.25305744670 -0.58907008110
|
|
1.26308190627 -0.57330192538
|
|
1.27310636585 -0.55777452327
|
|
1.28313082542 -0.54248980349
|
|
1.29315528499 -0.52744925581
|
|
1.30317974457 -0.51265394838
|
|
1.31320420414 -0.49810454463
|
|
1.32322866371 -0.48380131977
|
|
1.33325312329 -0.46974417707
|
|
1.34327758286 -0.45593266221
|
|
1.35330204243 -0.44236598070
|
|
1.36332650201 -0.42904300266
|
|
1.37335096158 -0.41596233657
|
|
1.38337542115 -0.40312239553
|
|
1.39339988073 -0.39052147986
|
|
1.40342434030 -0.37815779279
|
|
1.41344879988 -0.36602942097
|
|
1.42347325945 -0.35413435773
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|
1.43349771902 -0.34247050750
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|
1.44352217860 -0.33103569390
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|
1.45354663817 -0.31982766667
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|
1.46357109774 -0.30884410839
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|
1.47359555732 -0.29808264080
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|
1.48362001689 -0.28754083073
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|
1.49364447646 -0.27721619576
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|
1.50366893604 -0.26710620955
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|
1.51369339561 -0.25720830678
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|
1.52371785518 -0.24751988795
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|
1.53374231476 -0.23803832378
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|
1.54376677433 -0.22876095939
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|
1.55379123391 -0.21968511829
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|
1.56381569348 -0.21080810605
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|
1.57384015305 -0.20212721378
|
|
1.58386461263 -0.19363972146
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|
1.59388907220 -0.18534290096
|
|
1.60391353177 -0.17723401897
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|
1.61393799135 -0.16931033968
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|
1.62396245092 -0.16156912735
|
|
1.63398691049 -0.15400764868
|
|
1.64401137007 -0.14662317501
|
|
1.65403582964 -0.13941298446
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|
1.66406028921 -0.13237436382
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|
1.67408474879 -0.12550461039
|
|
1.68410920836 -0.11880103365
|
|
1.69413366794 -0.11226095687
|
|
1.70415812751 -0.10588171855
|
|
1.71418258708 -0.09966067378
|
|
1.72420704666 -0.09359519549
|
|
1.73423150623 -0.08768267563
|
|
1.74425596580 -0.08192052623
|
|
1.75428042538 -0.07630618041
|
|
1.76430488495 -0.07083709326
|
|
1.77432934452 -0.06551074270
|
|
1.78435380410 -0.06032463024
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|
1.79437826367 -0.05527628165
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|
1.80440272325 -0.05036324760
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|
1.81442718282 -0.04558310426
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|
1.82445164239 -0.04093345374
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|
1.83447610197 -0.03641192464
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|
1.84450056154 -0.03201617235
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|
1.85452502111 -0.02774387950
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|
1.86454948069 -0.02359275621
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|
1.87457394026 -0.01956054037
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|
1.88459839983 -0.01564499789
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|
1.89462285941 -0.01184392284
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|
1.90464731898 -0.00815513765
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|
1.91467177855 -0.00457649320
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|
1.92469623813 -0.00110586887
|
|
1.93472069770 0.00225882732
|
|
1.94474515728 0.00551965877
|
|
1.95476961685 0.00867866026
|
|
1.96479407642 0.01173783799
|
|
1.97481853600 0.01469916964
|
|
1.98484299557 0.01756460442
|
|
1.99486745514 0.02033606317
|
|
2.00489191472 0.02301543852
|
|
2.01491637429 0.02560459494
|
|
2.02494083386 0.02810536897
|
|
2.03496529344 0.03051956932
|
|
2.04498975301 0.03284897710
|
|
2.05501421258 0.03509534599
|
|
2.06503867216 0.03726040242
|
|
2.07506313173 0.03934584586
|
|
2.08508759131 0.04135334896
|
|
2.09511205088 0.04328455785
|
|
2.10513651045 0.04514109236
|
|
2.11516097003 0.04692454630
|
|
2.12518542960 0.04863648766
|
|
2.13520988917 0.05027845896
|
|
2.14523434875 0.05185197748
|
|
2.15525880832 0.05335853554
|
|
2.16528326789 0.05479960078
|
|
2.17530772747 0.05617661650
|
|
2.18533218704 0.05749100186
|
|
2.19535664661 0.05874415228
|
|
2.20538110619 0.05993743966
|
|
2.21540556576 0.06107221272
|
|
2.22543002534 0.06214979729
|
|
2.23545448491 0.06317149661
|
|
2.24547894448 0.06413859166
|
|
2.25550340406 0.06505234142
|
|
2.26552786363 0.06591398323
|
|
2.27555232320 0.06672473305
|
|
2.28557678278 0.06748578579
|
|
2.29560124235 0.06819831561
|
|
2.30562570192 0.06886347621
|
|
2.31565016150 0.06948240117
|
|
2.32567462107 0.07005620419
|
|
2.33569908065 0.07058597945
|
|
2.34572354022 0.07107280189
|
|
2.35574799979 0.07151772748
|
|
2.36577245937 0.07192179353
|
|
2.37579691894 0.07228601900
|
|
2.38582137851 0.07261140477
|
|
2.39584583809 0.07289893391
|
|
2.40587029766 0.07314957201
|
|
2.41589475723 0.07336426741
|
|
2.42591921681 0.07354395152
|
|
2.43594367638 0.07368953905
|
|
2.44596813595 0.07380192833
|
|
2.45599259553 0.07388200155
|
|
2.46601705510 0.07393062503
|
|
2.47604151468 0.07394864949
|
|
2.48606597425 0.07393691028
|
|
2.49609043382 0.07389622768
|
|
2.50611489340 0.07382740713
|
|
2.51613935297 0.07373123947
|
|
2.52616381254 0.07360850119
|
|
2.53618827212 0.07345995468
|
|
2.54621273169 0.07328634848
|
|
2.55623719126 0.07308841747
|
|
2.56626165084 0.07286688316
|
|
2.57628611041 0.07262245386
|
|
2.58631056998 0.07235582496
|
|
2.59633502956 0.07206767911
|
|
2.60635948913 0.07175868645
|
|
2.61638394871 0.07142950484
|
|
2.62640840828 0.07108078005
|
|
2.63643286785 0.07071314598
|
|
2.64645732743 0.07032722485
|
|
2.65648178700 0.06992362741
|
|
2.66650624657 0.06950295317
|
|
2.67653070615 0.06906579052
|
|
2.68655516572 0.06861271700
|
|
2.69657962529 0.06814429943
|
|
2.70660408487 0.06766109413
|
|
2.71662854444 0.06716364709
|
|
2.72665300401 0.06665249416
|
|
2.73667746359 0.06612816118
|
|
2.74670192316 0.06559116423
|
|
2.75672638274 0.06504200973
|
|
2.76675084231 0.06448119465
|
|
2.77677530188 0.06390920665
|
|
2.78679976146 0.06332652427
|
|
2.79682422103 0.06273361704
|
|
2.80684868060 0.06213094569
|
|
2.81687314018 0.06151896227
|
|
2.82689759975 0.06089811030
|
|
2.83692205932 0.06026882496
|
|
2.84694651890 0.05963153317
|
|
2.85697097847 0.05898665377
|
|
2.86699543805 0.05833459766
|
|
2.87701989762 0.05767576795
|
|
2.88704435719 0.05701056006
|
|
2.89706881677 0.05633936188
|
|
2.90709327634 0.05566255388
|
|
2.91711773591 0.05498050928
|
|
2.92714219549 0.05429359412
|
|
2.93716665506 0.05360216744
|
|
2.94719111463 0.05290658134
|
|
2.95721557421 0.05220718116
|
|
2.96724003378 0.05150430557
|
|
2.97726449335 0.05079828668
|
|
2.98728895293 0.05008945015
|
|
2.99731341250 0.04937811534
|
|
3.00733787208 0.04866459537
|
|
3.01736233165 0.04794919725
|
|
3.02738679122 0.04723222200
|
|
3.03741125080 0.04651396474
|
|
3.04743571037 0.04579471476
|
|
3.05746016994 0.04507475570
|
|
3.06748462952 0.04435436556
|
|
3.07750908909 0.04363381686
|
|
3.08753354866 0.04291337671
|
|
3.09755800824 0.04219330690
|
|
3.10758246781 0.04147386400
|
|
3.11760692738 0.04075529945
|
|
3.12763138696 0.04003785966
|
|
3.13765584653 0.03932178606
|
|
3.14768030611 0.03860731523
|
|
3.15770476568 0.03789467896
|
|
3.16772922525 0.03718410433
|
|
3.17775368483 0.03647581381
|
|
3.18777814440 0.03577002533
|
|
3.19780260397 0.03506695234
|
|
3.20782706355 0.03436680393
|
|
3.21785152312 0.03366978485
|
|
3.22787598269 0.03297609565
|
|
3.23790044227 0.03228593269
|
|
3.24792490184 0.03159948826
|
|
3.25794936141 0.03091695061
|
|
3.26797382099 0.03023850406
|
|
3.27799828056 0.02956432904
|
|
3.28802274014 0.02889460218
|
|
3.29804719971 0.02822949635
|
|
3.30807165928 0.02756918073
|
|
3.31809611886 0.02691382089
|
|
3.32812057843 0.02626357886
|
|
3.33814503800 0.02561861315
|
|
3.34816949758 0.02497907885
|
|
3.35819395715 0.02434512767
|
|
3.36821841672 0.02371690802
|
|
3.37824287630 0.02309456503
|
|
3.38826733587 0.02247824065
|
|
3.39829179545 0.02186807366
|
|
3.40831625502 0.02126419977
|
|
3.41834071459 0.02066675165
|
|
3.42836517417 0.02007585897
|
|
3.43838963374 0.01949164850
|
|
3.44841409331 0.01891424410
|
|
3.45843855289 0.01834376681
|
|
3.46846301246 0.01778033488
|
|
3.47848747203 0.01722406384
|
|
3.48851193161 0.01667506653
|
|
3.49853639118 0.01613345315
|
|
3.50856085075 0.01559933132
|
|
3.51858531033 0.01507280609
|
|
3.52860976990 0.01455398002
|
|
3.53863422948 0.01404295322
|
|
3.54865868905 0.01353982338
|
|
3.55868314862 0.01304468581
|
|
3.56870760820 0.01255763350
|
|
3.57873206777 0.01207875715
|
|
3.58875652734 0.01160814519
|
|
3.59878098692 0.01114588387
|
|
3.60880544649 0.01069205724
|
|
3.61882990606 0.01024674725
|
|
3.62885436564 0.00981003373
|
|
3.63887882521 0.00938199446
|
|
3.64890328478 0.00896270520
|
|
3.65892774436 0.00855223971
|
|
3.66895220393 0.00815066984
|
|
3.67897666351 0.00775806547
|
|
3.68900112308 0.00737449464
|
|
3.69902558265 0.00700002352
|
|
3.70905004223 0.00663471647
|
|
3.71907450180 0.00627863609
|
|
3.72909896137 0.00593184318
|
|
3.73912342095 0.00559439687
|
|
3.74914788052 0.00526635457
|
|
3.75917234009 0.00494777204
|
|
3.76919679967 0.00463870342
|
|
3.77922125924 0.00433920125
|
|
3.78924571881 0.00404931647
|
|
3.79927017839 0.00376909852
|
|
3.80929463796 0.00349859529
|
|
3.81931909754 0.00323785322
|
|
3.82934355711 0.00298691725
|
|
3.83936801668 0.00274583091
|
|
3.84939247626 0.00251463633
|
|
3.85941693583 0.00229337423
|
|
3.86944139540 0.00208208400
|
|
3.87946585498 0.00188080368
|
|
3.88949031455 0.00168957001
|
|
3.89951477412 0.00150841844
|
|
3.90953923370 0.00133738318
|
|
3.91956369327 0.00117649718
|
|
3.92958815285 0.00102579218
|
|
3.93961261242 0.00088529874
|
|
3.94963707199 0.00075504624
|
|
3.95966153157 0.00063506291
|
|
3.96968599114 0.00052537587
|
|
3.97971045071 0.00042601112
|
|
3.98973491029 0.00033699358
|
|
3.99975936986 0.00025834708
|
|
4.00978382943 0.00019009443
|
|
4.01980828901 0.00013225741
|
|
4.02983274858 0.00008485729
|
|
4.03985720815 0.00004791351
|
|
4.04988166773 0.00002144456
|
|
4.05990612730 0.00000546791
|
|
4.06993058688 0.00000000000
|
|
2 3 1 0 2.000000 #orbital l, n, z, is_polarized, population
|
|
813 0.0100115356534480 8.1293669505997599
|
|
0.00000000000 5.26255131446
|
|
0.01001153565 5.26150619373
|
|
0.02002307131 5.25837200342
|
|
0.03003460696 5.25315251152
|
|
0.04004614261 5.24585397627
|
|
0.05005767827 5.23648513957
|
|
0.06006921392 5.22505721325
|
|
0.07008074957 5.21158385950
|
|
0.08009228523 5.19608116659
|
|
0.09010382088 5.17856762019
|
|
0.10011535653 5.15906407041
|
|
0.11012689219 5.13759369456
|
|
0.12013842784 5.11418195574
|
|
0.13014996349 5.08885655737
|
|
0.14016149915 5.06164739368
|
|
0.15017303480 5.03258649629
|
|
0.16018457046 5.00170797698
|
|
0.17019610611 4.96904796668
|
|
0.18020764176 4.93464455097
|
|
0.19021917742 4.89853770200
|
|
0.20023071307 4.86076920709
|
|
0.21024224872 4.82138259415
|
|
0.22025378438 4.78042305401
|
|
0.23026532003 4.73793735983
|
|
0.24027685568 4.69397378385
|
|
0.25028839134 4.64858201144
|
|
0.26029992699 4.60181305287
|
|
0.27031146264 4.55371915283
|
|
0.28032299830 4.50435369795
|
|
0.29033453395 4.45377112253
|
|
0.30034606960 4.40202681260
|
|
0.31035760526 4.34917700872
|
|
0.32036914091 4.29527870750
|
|
0.33038067656 4.24038956220
|
|
0.34039221222 4.18456778268
|
|
0.35040374787 4.12787203480
|
|
0.36041528352 4.07036133960
|
|
0.37042681918 4.01209497245
|
|
0.38043835483 3.95313236249
|
|
0.39044989048 3.89353299249
|
|
0.40046142614 3.83335629940
|
|
0.41047296179 3.77266157593
|
|
0.42048449744 3.71150787327
|
|
0.43049603310 3.64995390523
|
|
0.44050756875 3.58805795408
|
|
0.45051910441 3.52587777819
|
|
0.46053064006 3.46347052191
|
|
0.47054217571 3.40089262764
|
|
0.48055371137 3.33819975053
|
|
0.49056524702 3.27544667584
|
|
0.50057678267 3.21268723931
|
|
0.51058831833 3.14997425056
|
|
0.52059985398 3.08735941984
|
|
0.53061138963 3.02489328814
|
|
0.54062292529 2.96262516103
|
|
0.55063446094 2.90060304608
|
|
0.56064599659 2.83887359424
|
|
0.57065753225 2.77748204516
|
|
0.58066906790 2.71647217657
|
|
0.59068060355 2.65588625780
|
|
0.60069213921 2.59576500754
|
|
0.61070367486 2.53614755587
|
|
0.62071521051 2.47707141056
|
|
0.63072674617 2.41857242776
|
|
0.64073828182 2.36068478699
|
|
0.65074981747 2.30344097044
|
|
0.66076135313 2.24687174670
|
|
0.67077288878 2.19100615860
|
|
0.68078442443 2.13587151539
|
|
0.69079596009 2.08149338909
|
|
0.70080749574 2.02789561480
|
|
0.71081903139 1.97510029517
|
|
0.72083056705 1.92312780860
|
|
0.73084210270 1.87199682137
|
|
0.74085363836 1.82172430325
|
|
0.75086517401 1.77232554677
|
|
0.76087670966 1.72381418978
|
|
0.77088824532 1.67620224122
|
|
0.78089978097 1.62950010996
|
|
0.79091131662 1.58371663653
|
|
0.80092285228 1.53885912750
|
|
0.81093438793 1.49493339248
|
|
0.82094592358 1.45194378336
|
|
0.83095745924 1.40989323573
|
|
0.84096899489 1.36878331233
|
|
0.85098053054 1.32861424819
|
|
0.86099206620 1.28938499737
|
|
0.87100360185 1.25109328109
|
|
0.88101513750 1.21373563711
|
|
0.89102667316 1.17730747002
|
|
0.90103820881 1.14180310245
|
|
0.91104974446 1.10721582687
|
|
0.92106128012 1.07353795788
|
|
0.93107281577 1.04076088479
|
|
0.94108435142 1.00887512434
|
|
0.95109588708 0.97787037337
|
|
0.96110742273 0.94773556133
|
|
0.97111895838 0.91845890243
|
|
0.98113049404 0.89002794738
|
|
0.99114202969 0.86242963449
|
|
1.00115356534 0.83565034000
|
|
1.01116510100 0.80967592772
|
|
1.02117663665 0.78449179754
|
|
1.03118817231 0.76008293309
|
|
1.04119970796 0.73643394810
|
|
1.05121124361 0.71352913169
|
|
1.06122277927 0.69135249230
|
|
1.07123431492 0.66988780026
|
|
1.08124585057 0.64911862905
|
|
1.09125738623 0.62902839504
|
|
1.10126892188 0.60960039570
|
|
1.11128045753 0.59081784643
|
|
1.12129199319 0.57266391570
|
|
1.13130352884 0.55512175871
|
|
1.14131506449 0.53817454942
|
|
1.15132660015 0.52180551103
|
|
1.16133813580 0.50599794488
|
|
1.17134967145 0.49073525775
|
|
1.18136120711 0.47600098757
|
|
1.19137274276 0.46177882763
|
|
1.20138427841 0.44805264921
|
|
1.21139581407 0.43480652271
|
|
1.22140734972 0.42202473728
|
|
1.23141888537 0.40969181901
|
|
1.24143042103 0.39779254767
|
|
1.25144195668 0.38631197205
|
|
1.26145349233 0.37523542395
|
|
1.27146502799 0.36454853085
|
|
1.28147656364 0.35423722728
|
|
1.29148809929 0.34428776495
|
|
1.30149963495 0.33468672166
|
|
1.31151117060 0.32542100904
|
|
1.32152270626 0.31647787923
|
|
1.33153424191 0.30784493036
|
|
1.34154577756 0.29951011104
|
|
1.35155731322 0.29146172393
|
|
1.36156884887 0.28368842817
|
|
1.37158038452 0.27617924103
|
|
1.38159192018 0.26892353866
|
|
1.39160345583 0.26191105590
|
|
1.40161499148 0.25513188541
|
|
1.41162652714 0.24857647592
|
|
1.42163806279 0.24223562989
|
|
1.43164959844 0.23610050031
|
|
1.44166113410 0.23016258696
|
|
1.45167266975 0.22441373204
|
|
1.46168420540 0.21884611516
|
|
1.47169574106 0.21345224786
|
|
1.48170727671 0.20822496753
|
|
1.49171881236 0.20315743090
|
|
1.50173034802 0.19824310712
|
|
1.51174188367 0.19347577028
|
|
1.52175341932 0.18884949177
|
|
1.53176495498 0.18435863206
|
|
1.54177649063 0.17999783235
|
|
1.55178802628 0.17576200576
|
|
1.56179956194 0.17164632849
|
|
1.57181109759 0.16764623050
|
|
1.58182263324 0.16375738618
|
|
1.59183416890 0.15997570479
|
|
1.60184570455 0.15629732078
|
|
1.61185724021 0.15271858398
|
|
1.62186877586 0.14923604975
|
|
1.63188031151 0.14584646884
|
|
1.64189184717 0.14254677842
|
|
1.65190338282 0.13933408943
|
|
1.66191491847 0.13620568320
|
|
1.67192645413 0.13315899376
|
|
1.68193798978 0.13019156917
|
|
1.69194952543 0.12730105942
|
|
1.70196106109 0.12448519068
|
|
1.71197259674 0.12174175655
|
|
1.72198413239 0.11906862886
|
|
1.73199566805 0.11646374936
|
|
1.74200720370 0.11392512737
|
|
1.75201873935 0.11145083757
|
|
1.76203027501 0.10903901748
|
|
1.77204181066 0.10668786524
|
|
1.78205334631 0.10439563739
|
|
1.79206488197 0.10216064683
|
|
1.80207641762 0.09998126073
|
|
1.81208795327 0.09785589861
|
|
1.82209948893 0.09578303051
|
|
1.83211102458 0.09376117516
|
|
1.84212256023 0.09178889824
|
|
1.85213409589 0.08986481080
|
|
1.86214563154 0.08798756756
|
|
1.87215716719 0.08615586551
|
|
1.88216870285 0.08436844232
|
|
1.89218023850 0.08262407499
|
|
1.90219177416 0.08092157850
|
|
1.91220330981 0.07925980444
|
|
1.92221484546 0.07763763983
|
|
1.93222638112 0.07605400584
|
|
1.94223791677 0.07450785667
|
|
1.95224945242 0.07299817842
|
|
1.96226098808 0.07152398799
|
|
1.97227252373 0.07008433206
|
|
1.98228405938 0.06867828607
|
|
1.99229559504 0.06730495331
|
|
2.00230713069 0.06596346392
|
|
2.01231866634 0.06465297403
|
|
2.02233020200 0.06337266492
|
|
2.03234173765 0.06212174213
|
|
2.04235327330 0.06089943475
|
|
2.05236480896 0.05970499454
|
|
2.06237634461 0.05853769530
|
|
2.07238788026 0.05739683207
|
|
2.08239941592 0.05628172046
|
|
2.09241095157 0.05519169602
|
|
2.10242248722 0.05412611354
|
|
2.11243402288 0.05308434650
|
|
2.12244555853 0.05206578639
|
|
2.13245709418 0.05106984222
|
|
2.14246862984 0.05009593989
|
|
2.15248016549 0.04914352169
|
|
2.16249170114 0.04821204579
|
|
2.17250323680 0.04730098572
|
|
2.18251477245 0.04640982990
|
|
2.19252630811 0.04553808114
|
|
2.20253784376 0.04468525626
|
|
2.21254937941 0.04385088559
|
|
2.22256091507 0.04303451256
|
|
2.23257245072 0.04223569333
|
|
2.24258398637 0.04145399637
|
|
2.25259552203 0.04068900209
|
|
2.26260705768 0.03994030246
|
|
2.27261859333 0.03920750068
|
|
2.28263012899 0.03849021082
|
|
2.29264166464 0.03778805751
|
|
2.30265320029 0.03710067557
|
|
2.31266473595 0.03642770979
|
|
2.32267627160 0.03576881454
|
|
2.33268780725 0.03512365353
|
|
2.34269934291 0.03449189953
|
|
2.35271087856 0.03387323409
|
|
2.36272241421 0.03326734727
|
|
2.37273394987 0.03267393742
|
|
2.38274548552 0.03209271089
|
|
2.39275702117 0.03152338182
|
|
2.40276855683 0.03096567193
|
|
2.41278009248 0.03041931024
|
|
2.42279162813 0.02988403293
|
|
2.43280316379 0.02935958306
|
|
2.44281469944 0.02884571043
|
|
2.45282623509 0.02834217135
|
|
2.46283777075 0.02784872844
|
|
2.47284930640 0.02736515050
|
|
2.48286084206 0.02689121228
|
|
2.49287237771 0.02642669434
|
|
2.50288391336 0.02597138285
|
|
2.51289544902 0.02552506950
|
|
2.52290698467 0.02508755125
|
|
2.53291852032 0.02465863026
|
|
2.54293005598 0.02423811368
|
|
2.55294159163 0.02382581357
|
|
2.56295312728 0.02342154672
|
|
2.57296466294 0.02302513452
|
|
2.58297619859 0.02263640285
|
|
2.59298773424 0.02225518195
|
|
2.60299926990 0.02188130628
|
|
2.61301080555 0.02151461443
|
|
2.62302234120 0.02115494898
|
|
2.63303387686 0.02080215641
|
|
2.64304541251 0.02045608699
|
|
2.65305694816 0.02011659467
|
|
2.66306848382 0.01978353696
|
|
2.67308001947 0.01945677489
|
|
2.68309155512 0.01913617284
|
|
2.69310309078 0.01882159852
|
|
2.70311462643 0.01851292283
|
|
2.71312616208 0.01821001978
|
|
2.72313769774 0.01791276644
|
|
2.73314923339 0.01762104282
|
|
2.74316076904 0.01733473182
|
|
2.75317230470 0.01705371911
|
|
2.76318384035 0.01677789312
|
|
2.77319537601 0.01650714490
|
|
2.78320691166 0.01624136811
|
|
2.79321844731 0.01598045891
|
|
2.80322998297 0.01572431591
|
|
2.81324151862 0.01547284010
|
|
2.82325305427 0.01522593479
|
|
2.83326458993 0.01498350556
|
|
2.84327612558 0.01474546017
|
|
2.85328766123 0.01451170856
|
|
2.86329919689 0.01428216272
|
|
2.87331073254 0.01405673669
|
|
2.88332226819 0.01383534651
|
|
2.89333380385 0.01361791011
|
|
2.90334533950 0.01340434734
|
|
2.91335687515 0.01319457987
|
|
2.92336841081 0.01298853116
|
|
2.93337994646 0.01278612638
|
|
2.94339148211 0.01258729245
|
|
2.95340301777 0.01239195791
|
|
2.96341455342 0.01220005291
|
|
2.97342608907 0.01201150919
|
|
2.98343762473 0.01182626000
|
|
2.99344916038 0.01164424012
|
|
3.00346069603 0.01146538573
|
|
3.01347223169 0.01128963450
|
|
3.02348376734 0.01111692541
|
|
3.03349530299 0.01094719886
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6.94800574349 0.00007448708
|
|
6.95801727915 0.00007344264
|
|
6.96802881480 0.00007240874
|
|
6.97804035045 0.00007138525
|
|
6.98805188611 0.00007037205
|
|
6.99806342176 0.00006936902
|
|
7.00807495741 0.00006837604
|
|
7.01808649307 0.00006739301
|
|
7.02809802872 0.00006641979
|
|
7.03810956437 0.00006545629
|
|
7.04812110003 0.00006450239
|
|
7.05813263568 0.00006355797
|
|
7.06814417133 0.00006262294
|
|
7.07815570699 0.00006169717
|
|
7.08816724264 0.00006078057
|
|
7.09817877829 0.00005987302
|
|
7.10819031395 0.00005897443
|
|
7.11820184960 0.00005808469
|
|
7.12821338525 0.00005720369
|
|
7.13822492091 0.00005633135
|
|
7.14823645656 0.00005546755
|
|
7.15824799222 0.00005461220
|
|
7.16825952787 0.00005376521
|
|
7.17827106352 0.00005292647
|
|
7.18828259918 0.00005209590
|
|
7.19829413483 0.00005127339
|
|
7.20830567048 0.00005045886
|
|
7.21831720614 0.00004965221
|
|
7.22832874179 0.00004885336
|
|
7.23834027744 0.00004806221
|
|
7.24835181310 0.00004727867
|
|
7.25836334875 0.00004650266
|
|
7.26837488440 0.00004573410
|
|
7.27838642006 0.00004497289
|
|
7.28839795571 0.00004421895
|
|
7.29840949136 0.00004347220
|
|
7.30842102702 0.00004273255
|
|
7.31843256267 0.00004199993
|
|
7.32844409832 0.00004127426
|
|
7.33845563398 0.00004055544
|
|
7.34846716963 0.00003984341
|
|
7.35847870528 0.00003913809
|
|
7.36849024094 0.00003843940
|
|
7.37850177659 0.00003774727
|
|
7.38851331224 0.00003706161
|
|
7.39852484790 0.00003638235
|
|
7.40853638355 0.00003570943
|
|
7.41854791920 0.00003504277
|
|
7.42855945486 0.00003438229
|
|
7.43857099051 0.00003372793
|
|
7.44858252617 0.00003307962
|
|
7.45859406182 0.00003243728
|
|
7.46860559747 0.00003180085
|
|
7.47861713313 0.00003117025
|
|
7.48862866878 0.00003054543
|
|
7.49864020443 0.00002992632
|
|
7.50865174009 0.00002931285
|
|
7.51866327574 0.00002870495
|
|
7.52867481139 0.00002810257
|
|
7.53868634705 0.00002750564
|
|
7.54869788270 0.00002691409
|
|
7.55870941835 0.00002632786
|
|
7.56872095401 0.00002574690
|
|
7.57873248966 0.00002517114
|
|
7.58874402531 0.00002460053
|
|
7.59875556097 0.00002403499
|
|
7.60876709662 0.00002347449
|
|
7.61877863227 0.00002291895
|
|
7.62879016793 0.00002236831
|
|
7.63880170358 0.00002182254
|
|
7.64881323923 0.00002128156
|
|
7.65882477489 0.00002074532
|
|
7.66883631054 0.00002021377
|
|
7.67884784619 0.00001968685
|
|
7.68885938185 0.00001916452
|
|
7.69887091750 0.00001864671
|
|
7.70888245315 0.00001813337
|
|
7.71889398881 0.00001762446
|
|
7.72890552446 0.00001711992
|
|
7.73891706012 0.00001661970
|
|
7.74892859577 0.00001612375
|
|
7.75894013142 0.00001563203
|
|
7.76895166708 0.00001514447
|
|
7.77896320273 0.00001466105
|
|
7.78897473838 0.00001418169
|
|
7.79898627404 0.00001370637
|
|
7.80899780969 0.00001323503
|
|
7.81900934534 0.00001276763
|
|
7.82902088100 0.00001230412
|
|
7.83903241665 0.00001184445
|
|
7.84904395230 0.00001138858
|
|
7.85905548796 0.00001093647
|
|
7.86906702361 0.00001048808
|
|
7.87907855926 0.00001004335
|
|
7.88909009492 0.00000960224
|
|
7.89910163057 0.00000916473
|
|
7.90911316622 0.00000873075
|
|
7.91912470188 0.00000830027
|
|
7.92913623753 0.00000787326
|
|
7.93914777318 0.00000744966
|
|
7.94915930884 0.00000702944
|
|
7.95917084449 0.00000661256
|
|
7.96918238014 0.00000619898
|
|
7.97919391580 0.00000578866
|
|
7.98920545145 0.00000538156
|
|
7.99921698710 0.00000497765
|
|
8.00922852276 0.00000457688
|
|
8.01924005841 0.00000417923
|
|
8.02925159407 0.00000378465
|
|
8.03926312972 0.00000339310
|
|
8.04927466537 0.00000300455
|
|
8.05928620103 0.00000261897
|
|
8.06929773668 0.00000223631
|
|
8.07930927233 0.00000185655
|
|
8.08932080799 0.00000147965
|
|
8.09933234364 0.00000110558
|
|
8.10934387929 0.00000073430
|
|
8.11935541495 0.00000036579
|
|
8.12936695060 0.00000000000
|
|
2 3 2 0 0.000000 #orbital l, n, z, is_polarized, population
|
|
407 0.0100244595735842 4.0699305868751887
|
|
0.00000000000 5.84483223720
|
|
0.01002445957 5.84366646293
|
|
0.02004891915 5.84017045114
|
|
0.03007337872 5.83434841581
|
|
0.04009783829 5.82620735588
|
|
0.05012229787 5.81575704793
|
|
0.06014675744 5.80301003074
|
|
0.07017121702 5.78798158333
|
|
0.08019567659 5.77068969774
|
|
0.09022013616 5.75115504689
|
|
0.10024459574 5.72940094761
|
|
0.11026905531 5.70545331885
|
|
0.12029351488 5.67934063535
|
|
0.13031797446 5.65109387655
|
|
0.14034243403 5.62074647118
|
|
0.15036689360 5.58833423729
|
|
0.16039135318 5.55389531811
|
|
0.17041581275 5.51747011371
|
|
0.18044027232 5.47910120860
|
|
0.19046473190 5.43883329549
|
|
0.20048919147 5.39671309521
|
|
0.21051365105 5.35278927313
|
|
0.22053811062 5.30711235208
|
|
0.23056257019 5.25973462207
|
|
0.24058702977 5.21071004688
|
|
0.25061148934 5.16009416787
|
|
0.26063594891 5.10794400497
|
|
0.27066040849 5.05431795538
|
|
0.28068486806 4.99927568990
|
|
0.29070932763 4.94287804727
|
|
0.30073378721 4.88518692677
|
|
0.31075824678 4.82626517920
|
|
0.32078270635 4.76617649665
|
|
0.33080716593 4.70498530112
|
|
0.34083162550 4.64275663245
|
|
0.35085608508 4.57955603566
|
|
0.36088054465 4.51544944802
|
|
0.37090500422 4.45050308620
|
|
0.38092946380 4.38478333356
|
|
0.39095392337 4.31835662814
|
|
0.40097838294 4.25128935132
|
|
0.41100284252 4.18364771762
|
|
0.42102730209 4.11549766592
|
|
0.43105176166 4.04690475213
|
|
0.44107622124 3.97793404387
|
|
0.45110068081 3.90865001724
|
|
0.46112514038 3.83911645594
|
|
0.47114959996 3.76939635301
|
|
0.48117405953 3.69955181550
|
|
0.49119851911 3.62964397210
|
|
0.50122297868 3.55973288415
|
|
0.51124743825 3.48987746016
|
|
0.52127189783 3.42013537392
|
|
0.53129635740 3.35056298663
|
|
0.54132081697 3.28121527293
|
|
0.55134527655 3.21214575124
|
|
0.56136973612 3.14340641836
|
|
0.57139419569 3.07504768856
|
|
0.58141865527 3.00711833724
|
|
0.59144311484 2.93966544920
|
|
0.60146757442 2.87273437172
|
|
0.61149203399 2.80636867238
|
|
0.62151649356 2.74061010171
|
|
0.63154095314 2.67549856074
|
|
0.64156541271 2.61107207336
|
|
0.65158987228 2.54736676361
|
|
0.66161433186 2.48441683772
|
|
0.67163879143 2.42225457102
|
|
0.68166325100 2.36091029953
|
|
0.69168771058 2.30041241620
|
|
0.70171217015 2.24078737180
|
|
0.71173662972 2.18205968016
|
|
0.72176108930 2.12425192786
|
|
0.73178554887 2.06738478811
|
|
0.74181000845 2.01147703863
|
|
0.75183446802 1.95654558361
|
|
0.76185892759 1.90260547927
|
|
0.77188338717 1.84966996309
|
|
0.78190784674 1.79775048644
|
|
0.79193230631 1.74685675037
|
|
0.80195676589 1.69699674447
|
|
0.81198122546 1.64817678850
|
|
0.82200568503 1.60040157665
|
|
0.83203014461 1.55367422414
|
|
0.84205460418 1.50799631609
|
|
0.85207906375 1.46336795826
|
|
0.86210352333 1.41978782958
|
|
0.87212798290 1.37725323623
|
|
0.88215244248 1.33576016700
|
|
0.89217690205 1.29530334979
|
|
0.90220136162 1.25587630901
|
|
0.91222582120 1.21747142367
|
|
0.92225028077 1.18007998598
|
|
0.93227474034 1.14369226024
|
|
0.94229919992 1.10829754190
|
|
0.95232365949 1.07388421653
|
|
0.96234811906 1.04043981857
|
|
0.97237257864 1.00795108970
|
|
0.98239703821 0.97640403665
|
|
0.99242149778 0.94578398837
|
|
1.00244595736 0.91607565230
|
|
1.01247041693 0.88726316975
|
|
1.02249487651 0.85933017019
|
|
1.03251933608 0.83225982436
|
|
1.04254379565 0.80603489607
|
|
1.05256825523 0.78063779271
|
|
1.06259271480 0.75605061424
|
|
1.07261717437 0.73225520069
|
|
1.08264163395 0.70923317811
|
|
1.09266609352 0.68696600282
|
|
1.10269055309 0.66543500405
|
|
1.11271501267 0.64462142486
|
|
1.12273947224 0.62450646127
|
|
1.13276393182 0.60507129970
|
|
1.14278839139 0.58629715260
|
|
1.15281285096 0.56816529231
|
|
1.16283731054 0.55065708317
|
|
1.17286177011 0.53375401179
|
|
1.18288622968 0.51743771565
|
|
1.19291068926 0.50169000990
|
|
1.20293514883 0.48649291245
|
|
1.21295960840 0.47182866739
|
|
1.22298406798 0.45767976670
|
|
1.23300852755 0.44402897038
|
|
1.24303298712 0.43085932495
|
|
1.25305744670 0.41815418035
|
|
1.26308190627 0.40589720544
|
|
1.27310636585 0.39407240188
|
|
1.28313082542 0.38266411665
|
|
1.29315528499 0.37165705320
|
|
1.30317974457 0.36103628118
|
|
1.31320420414 0.35078724494
|
|
1.32322866371 0.34089577070
|
|
1.33325312329 0.33134807261
|
|
1.34327758286 0.32213075753
|
|
1.35330204243 0.31323082880
|
|
1.36332650201 0.30463568885
|
|
1.37335096158 0.29633314084
|
|
1.38337542115 0.28831138932
|
|
1.39339988073 0.28055903987
|
|
1.40342434030 0.27306509798
|
|
1.41344879988 0.26581896695
|
|
1.42347325945 0.25881044503
|
|
1.43349771902 0.25202972187
|
|
1.44352217860 0.24546737405
|
|
1.45354663817 0.23911436016
|
|
1.46357109774 0.23296201501
|
|
1.47359555732 0.22700204341
|
|
1.48362001689 0.22122651328
|
|
1.49364447646 0.21562784822
|
|
1.50366893604 0.21019881968
|
|
1.51369339561 0.20493253854
|
|
1.52371785518 0.19982244640
|
|
1.53374231476 0.19486230640
|
|
1.54376677433 0.19004619368
|
|
1.55379123391 0.18536848563
|
|
1.56381569348 0.18082385172
|
|
1.57384015305 0.17640724321
|
|
1.58386461263 0.17211388256
|
|
1.59388907220 0.16793925274
|
|
1.60391353177 0.16387908628
|
|
1.61393799135 0.15992935441
|
|
1.62396245092 0.15608625583
|
|
1.63398691049 0.15234620555
|
|
1.64401137007 0.14870582483
|
|
1.65403582964 0.14516192640
|
|
1.66406028921 0.14171151280
|
|
1.67408474879 0.13835174961
|
|
1.68410920836 0.13507992197
|
|
1.69413366794 0.13189342714
|
|
1.70415812751 0.12878974147
|
|
1.71418258708 0.12576641776
|
|
1.72420704666 0.12282109857
|
|
1.73423150623 0.11995150108
|
|
1.74425596580 0.11715541857
|
|
1.75428042538 0.11443071648
|
|
1.76430488495 0.11177533002
|
|
1.77432934452 0.10918726164
|
|
1.78435380410 0.10666457856
|
|
1.79437826367 0.10420541048
|
|
1.80440272325 0.10180794733
|
|
1.81442718282 0.09947043707
|
|
1.82445164239 0.09719118370
|
|
1.83447610197 0.09496854519
|
|
1.84450056154 0.09280093162
|
|
1.85452502111 0.09068680334
|
|
1.86454948069 0.08862466917
|
|
1.87457394026 0.08661308476
|
|
1.88459839983 0.08465065090
|
|
1.89462285941 0.08273601200
|
|
1.90464731898 0.08086785453
|
|
1.91467177855 0.07904490564
|
|
1.92469623813 0.07726593169
|
|
1.93472069770 0.07552973696
|
|
1.94474515728 0.07383516233
|
|
1.95476961685 0.07218108404
|
|
1.96479407642 0.07056641251
|
|
1.97481853600 0.06899009115
|
|
1.98484299557 0.06745109529
|
|
1.99486745514 0.06594843110
|
|
2.00489191472 0.06448113455
|
|
2.01491637429 0.06304827043
|
|
2.02494083386 0.06164893137
|
|
2.03496529344 0.06028223696
|
|
2.04498975301 0.05894733283
|
|
2.05501421258 0.05764338982
|
|
2.06503867216 0.05636960313
|
|
2.07506313173 0.05512519155
|
|
2.08508759131 0.05390939668
|
|
2.09511205088 0.05272148219
|
|
2.10513651045 0.05156073312
|
|
2.11516097003 0.05042645519
|
|
2.12518542960 0.04931797413
|
|
2.13520988917 0.04823463505
|
|
2.14523434875 0.04717580179
|
|
2.15525880832 0.04614085640
|
|
2.16528326789 0.04512919848
|
|
2.17530772747 0.04414024468
|
|
2.18533218704 0.04317342816
|
|
2.19535664661 0.04222819802
|
|
2.20538110619 0.04130401890
|
|
2.21540556576 0.04040037039
|
|
2.22543002534 0.03951674665
|
|
2.23545448491 0.03865265590
|
|
2.24547894448 0.03780762003
|
|
2.25550340406 0.03698117415
|
|
2.26552786363 0.03617286620
|
|
2.27555232320 0.03538225656
|
|
2.28557678278 0.03460891764
|
|
2.29560124235 0.03385243358
|
|
2.30562570192 0.03311239981
|
|
2.31565016150 0.03238842279
|
|
2.32567462107 0.03168011962
|
|
2.33569908065 0.03098711773
|
|
2.34572354022 0.03030905462
|
|
2.35574799979 0.02964557749
|
|
2.36577245937 0.02899634299
|
|
2.37579691894 0.02836101694
|
|
2.38582137851 0.02773927405
|
|
2.39584583809 0.02713079765
|
|
2.40587029766 0.02653527945
|
|
2.41589475723 0.02595241930
|
|
2.42591921681 0.02538192493
|
|
2.43594367638 0.02482351173
|
|
2.44596813595 0.02427690254
|
|
2.45599259553 0.02374182741
|
|
2.46601705510 0.02321802342
|
|
2.47604151468 0.02270523444
|
|
2.48606597425 0.02220321099
|
|
2.49609043382 0.02171170998
|
|
2.50611489340 0.02123049459
|
|
2.51613935297 0.02075933404
|
|
2.52616381254 0.02029800346
|
|
2.53618827212 0.01984628371
|
|
2.54621273169 0.01940396119
|
|
2.55623719126 0.01897082773
|
|
2.56626165084 0.01854668039
|
|
2.57628611041 0.01813132137
|
|
2.58631056998 0.01772455779
|
|
2.59633502956 0.01732620164
|
|
2.60635948913 0.01693606957
|
|
2.61638394871 0.01655398281
|
|
2.62640840828 0.01617976701
|
|
2.63643286785 0.01581325214
|
|
2.64645732743 0.01545427236
|
|
2.65648178700 0.01510266591
|
|
2.66650624657 0.01475827501
|
|
2.67653070615 0.01442094572
|
|
2.68655516572 0.01409052785
|
|
2.69657962529 0.01376687489
|
|
2.70660408487 0.01344984386
|
|
2.71662854444 0.01313929523
|
|
2.72665300401 0.01283509286
|
|
2.73667746359 0.01253710387
|
|
2.74670192316 0.01224519857
|
|
2.75672638274 0.01195925035
|
|
2.76675084231 0.01167913564
|
|
2.77677530188 0.01140473381
|
|
2.78679976146 0.01113592708
|
|
2.79682422103 0.01087260045
|
|
2.80684868060 0.01061464165
|
|
2.81687314018 0.01036194104
|
|
2.82689759975 0.01011439153
|
|
2.83692205932 0.00987188857
|
|
2.84694651890 0.00963433003
|
|
2.85697097847 0.00940161616
|
|
2.86699543805 0.00917364950
|
|
2.87701989762 0.00895033488
|
|
2.88704435719 0.00873157929
|
|
2.89706881677 0.00851729190
|
|
2.90709327634 0.00830738393
|
|
2.91711773591 0.00810176863
|
|
2.92714219549 0.00790036126
|
|
2.93716665506 0.00770307897
|
|
2.94719111463 0.00750984082
|
|
2.95721557421 0.00732056769
|
|
2.96724003378 0.00713518223
|
|
2.97726449335 0.00695360886
|
|
2.98728895293 0.00677577368
|
|
2.99731341250 0.00660160445
|
|
3.00733787208 0.00643103053
|
|
3.01736233165 0.00626398287
|
|
3.02738679122 0.00610039394
|
|
3.03741125080 0.00594019772
|
|
3.04743571037 0.00578332964
|
|
3.05746016994 0.00562972655
|
|
3.06748462952 0.00547932670
|
|
3.07750908909 0.00533206967
|
|
3.08753354866 0.00518789639
|
|
3.09755800824 0.00504674905
|
|
3.10758246781 0.00490857113
|
|
3.11760692738 0.00477330730
|
|
3.12763138696 0.00464090345
|
|
3.13765584653 0.00451130663
|
|
3.14768030611 0.00438446504
|
|
3.15770476568 0.00426032798
|
|
3.16772922525 0.00413884584
|
|
3.17775368483 0.00401997006
|
|
3.18777814440 0.00390365314
|
|
3.19780260397 0.00378984856
|
|
3.20782706355 0.00367851081
|
|
3.21785152312 0.00356959532
|
|
3.22787598269 0.00346305849
|
|
3.23790044227 0.00335885760
|
|
3.24792490184 0.00325695086
|
|
3.25794936141 0.00315729734
|
|
3.26797382099 0.00305985695
|
|
3.27799828056 0.00296459047
|
|
3.28802274014 0.00287145947
|
|
3.29804719971 0.00278042632
|
|
3.30807165928 0.00269145416
|
|
3.31809611886 0.00260450692
|
|
3.32812057843 0.00251954925
|
|
3.33814503800 0.00243654651
|
|
3.34816949758 0.00235546481
|
|
3.35819395715 0.00227627092
|
|
3.36821841672 0.00219893229
|
|
3.37824287630 0.00212341705
|
|
3.38826733587 0.00204969396
|
|
3.39829179545 0.00197773242
|
|
3.40831625502 0.00190750245
|
|
3.41834071459 0.00183897466
|
|
3.42836517417 0.00177212025
|
|
3.43838963374 0.00170691103
|
|
3.44841409331 0.00164331933
|
|
3.45843855289 0.00158131807
|
|
3.46846301246 0.00152088067
|
|
3.47848747203 0.00146198111
|
|
3.48851193161 0.00140459387
|
|
3.49853639118 0.00134869393
|
|
3.50856085075 0.00129425679
|
|
3.51858531033 0.00124125841
|
|
3.52860976990 0.00118967521
|
|
3.53863422948 0.00113948409
|
|
3.54865868905 0.00109066241
|
|
3.55868314862 0.00104318794
|
|
3.56870760820 0.00099703893
|
|
3.57873206777 0.00095219399
|
|
3.58875652734 0.00090863220
|
|
3.59878098692 0.00086633302
|
|
3.60880544649 0.00082527630
|
|
3.61882990606 0.00078544229
|
|
3.62885436564 0.00074681161
|
|
3.63887882521 0.00070936525
|
|
3.64890328478 0.00067308458
|
|
3.65892774436 0.00063795131
|
|
3.66895220393 0.00060394749
|
|
3.67897666351 0.00057105554
|
|
3.68900112308 0.00053925818
|
|
3.69902558265 0.00050853847
|
|
3.70905004223 0.00047887980
|
|
3.71907450180 0.00045026586
|
|
3.72909896137 0.00042268064
|
|
3.73912342095 0.00039610845
|
|
3.74914788052 0.00037053388
|
|
3.75917234009 0.00034594180
|
|
3.76919679967 0.00032231738
|
|
3.77922125924 0.00029964605
|
|
3.78924571881 0.00027791352
|
|
3.79927017839 0.00025710577
|
|
3.80929463796 0.00023720901
|
|
3.81931909754 0.00021820973
|
|
3.82934355711 0.00020009467
|
|
3.83936801668 0.00018285080
|
|
3.84939247626 0.00016646533
|
|
3.85941693583 0.00015092571
|
|
3.86944139540 0.00013621962
|
|
3.87946585498 0.00012233494
|
|
3.88949031455 0.00010925981
|
|
3.89951477412 0.00009698256
|
|
3.90953923370 0.00008549173
|
|
3.91956369327 0.00007477607
|
|
3.92958815285 0.00006482455
|
|
3.93961261242 0.00005562630
|
|
3.94963707199 0.00004717069
|
|
3.95966153157 0.00003944724
|
|
3.96968599114 0.00003244568
|
|
3.97971045071 0.00002615592
|
|
3.98973491029 0.00002056805
|
|
3.99975936986 0.00001567232
|
|
4.00978382943 0.00001145919
|
|
4.01980828901 0.00000791925
|
|
4.02983274858 0.00000504319
|
|
4.03985720815 0.00000282200
|
|
4.04988166773 0.00000124683
|
|
4.05990612730 0.00000030900
|
|
4.06993058688 0.00000000000
|
|
1 4 1 1 0.000000 #orbital l, n, z, is_polarized, population
|
|
813 0.0100115356534480 8.1293669505997599
|
|
0.00000000000 -1.25659580660
|
|
0.01001153565 -1.25166613630
|
|
0.02002307131 -1.24795007037
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|
0.03003460696 -1.24454505404
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|
0.04004614261 -1.24110516529
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|
0.05005767827 -1.23749786670
|
|
0.06006921392 -1.23365661122
|
|
0.07008074957 -1.22954328353
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|
0.08009228523 -1.22513445883
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|
0.09010382088 -1.22041526692
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|
0.10011535653 -1.21537627022
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|
0.11012689219 -1.21001171912
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|
0.12013842784 -1.20431850464
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|
0.13014996349 -1.19829549251
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|
0.14016149915 -1.19194307914
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|
0.15017303480 -1.18526288314
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|
0.16018457046 -1.17825752315
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|
0.17019610611 -1.17093045273
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|
0.18020764176 -1.16328583389
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|
0.19021917742 -1.15532843784
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|
0.20023071307 -1.14706356504
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|
0.21024224872 -1.13849697972
|
|
0.22025378438 -1.12963485489
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|
0.23026532003 -1.12048372584
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|
0.24027685568 -1.11105044992
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|
0.25028839134 -1.10134217161
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|
0.26029992699 -1.09136629179
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|
0.27031146264 -1.08113044058
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|
0.28032299830 -1.07064245311
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|
0.29033453395 -1.05991034793
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|
0.30034606960 -1.04894230757
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|
0.31035760526 -1.03774666112
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|
0.32036914091 -1.02633186849
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|
0.33038067656 -1.01470650616
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|
0.34039221222 -1.00287925434
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|
0.35040374787 -0.99085888518
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|
0.36041528352 -0.97865425209
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0.38043835483 -0.95372795571
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0.39044989048 -0.94102432032
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0.40046142614 -0.92817246026
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0.41047296179 -0.91518150000
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0.42048449744 -0.90206059450
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0.44050756875 -0.87546567599
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0.45051910441 -0.86201005922
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0.50057678267 -0.79351811626
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0.51058831833 -0.77964101616
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0.52059985398 -0.76572553243
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0.53061138963 -0.75178064019
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|
0.54062292529 -0.73781524417
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|
0.55063446094 -0.72383816815
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|
0.56064599659 -0.70985814403
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|
0.57065753225 -0.69588380077
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|
0.58066906790 -0.68192365297
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|
0.59068060355 -0.66798608939
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|
0.60069213921 -0.65407936140
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|
0.61070367486 -0.64021157139
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|
0.62071521051 -0.62639066129
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|
0.63072674617 -0.61262440127
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|
0.64073828182 -0.59892037866
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|
0.65074981747 -0.58528598727
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|
0.66076135313 -0.57172841708
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|
0.67077288878 -0.55825464450
|
|
0.68078442443 -0.54487142318
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|
0.69079596009 -0.53158527548
|
|
0.70080749574 -0.51840248472
|
|
0.71081903139 -0.50532908818
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|
0.72083056705 -0.49237087094
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|
0.73084210270 -0.47953336063
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|
0.74085363836 -0.46682182308
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|
0.75086517401 -0.45424125885
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|
0.76087670966 -0.44179640086
|
|
0.77088824532 -0.42949171277
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|
0.78089978097 -0.41733138846
|
|
0.79091131662 -0.40531935234
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|
0.80092285228 -0.39345926060
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0.81093438793 -0.38175450322
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|
0.82094592358 -0.37020820696
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0.83095745924 -0.35882323889
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0.84096899489 -0.34760221077
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|
0.85098053054 -0.33654748402
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0.86099206620 -0.32566117517
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0.87100360185 -0.31494516192
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|
0.88101513750 -0.30440108953
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|
0.89102667316 -0.29403037757
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|
0.90103820881 -0.28383422694
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|
0.91104974446 -0.27381362708
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0.94108435142 -0.24481200918
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0.95109588708 -0.23549953541
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|
0.96110742273 -0.22636464553
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|
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|
0.98113049404 -0.20862695669
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|
0.99114202969 -0.20002343231
|
|
1.00115356534 -0.19159605424
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|
1.01116510100 -0.18334409414
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|
1.02117663665 -0.17526668845
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|
1.03118817231 -0.16736284427
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|
1.04119970796 -0.15963144482
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|
1.05121124361 -0.15207125487
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|
1.06122277927 -0.14468092581
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|
1.07123431492 -0.13745900068
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|
1.08124585057 -0.13040391895
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|
1.09125738623 -0.12351402130
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|
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|
1.11128045753 -0.11022267438
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|
1.12129199319 -0.10381745373
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|
1.13130352884 -0.09756988348
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|
1.14131506449 -0.09147787909
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|
1.15132660015 -0.08553928481
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|
1.16133813580 -0.07975187853
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|
1.17134967145 -0.07411337666
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|
1.18136120711 -0.06862143921
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|
1.19137274276 -0.06327367490
|
|
1.20138427841 -0.05806764656
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|
1.21139581407 -0.05300087659
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|
1.22140734972 -0.04807085256
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|
1.23141888537 -0.04327503301
|
|
1.24143042103 -0.03861085332
|
|
1.25144195668 -0.03407573167
|
|
1.26145349233 -0.02966707511
|
|
1.27146502799 -0.02538228567
|
|
1.28147656364 -0.02121876643
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|
1.29148809929 -0.01717392764
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|
1.30149963495 -0.01324519273
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|
1.31151117060 -0.00943000424
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|
1.32152270626 -0.00572582968
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|
1.33153424191 -0.00213016829
|
|
1.34154577756 0.00135944617
|
|
1.35155731322 0.00474544321
|
|
1.36156884887 0.00803021538
|
|
1.37158038452 0.01121611724
|
|
1.38159192018 0.01430546468
|
|
1.39160345583 0.01730053443
|
|
1.40161499148 0.02020356363
|
|
1.41162652714 0.02301674956
|
|
1.42163806279 0.02574224940
|
|
1.43164959844 0.02838218016
|
|
1.44166113410 0.03093861863
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|
1.45167266975 0.03341360144
|
|
1.46168420540 0.03580912517
|
|
1.47169574106 0.03812714654
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|
1.48170727671 0.04036958264
|
|
1.49171881236 0.04253831117
|
|
1.50173034802 0.04463517085
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|
1.51174188367 0.04666196169
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|
1.52175341932 0.04862044544
|
|
1.53176495498 0.05051234605
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|
1.54177649063 0.05233935003
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|
1.55178802628 0.05410310703
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|
1.56179956194 0.05580523028
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|
1.57181109759 0.05744729715
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|
1.58182263324 0.05903084964
|
|
1.59183416890 0.06055739495
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|
1.60184570455 0.06202840606
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|
1.61185724021 0.06344532224
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|
1.62186877586 0.06480954968
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|
1.63188031151 0.06612246202
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|
1.64189184717 0.06738540099
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|
1.65190338282 0.06859967690
|
|
1.66191491847 0.06976656934
|
|
1.67192645413 0.07088732767
|
|
1.68193798978 0.07196317164
|
|
1.69194952543 0.07299529199
|
|
1.70196106109 0.07398485098
|
|
1.71197259674 0.07493298302
|
|
1.72198413239 0.07584079518
|
|
1.73199566805 0.07670936782
|
|
1.74200720370 0.07753975510
|
|
1.75201873935 0.07833298556
|
|
1.76203027501 0.07909006264
|
|
1.77204181066 0.07981196525
|
|
1.78205334631 0.08049964831
|
|
1.79206488197 0.08115404324
|
|
1.80207641762 0.08177605850
|
|
1.81208795327 0.08236658011
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|
1.82209948893 0.08292647213
|
|
1.83211102458 0.08345657718
|
|
1.84212256023 0.08395771692
|
|
1.85213409589 0.08443069252
|
|
1.86214563154 0.08487628513
|
|
1.87215716719 0.08529525635
|
|
1.88216870285 0.08568834871
|
|
1.89218023850 0.08605628605
|
|
1.90219177416 0.08639977402
|
|
1.91220330981 0.08671950047
|
|
1.92221484546 0.08701613591
|
|
1.93222638112 0.08729033387
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|
1.94223791677 0.08754273135
|
|
1.95224945242 0.08777394921
|
|
1.96226098808 0.08798459251
|
|
1.97227252373 0.08817525095
|
|
1.98228405938 0.08834649924
|
|
1.99229559504 0.08849889740
|
|
2.00230713069 0.08863299118
|
|
2.01231866634 0.08874931241
|
|
2.02233020200 0.08884837927
|
|
2.03234173765 0.08893069672
|
|
2.04235327330 0.08899675675
|
|
2.05236480896 0.08904703875
|
|
2.06237634461 0.08908200978
|
|
2.07238788026 0.08910212492
|
|
2.08239941592 0.08910782752
|
|
2.09241095157 0.08909954952
|
|
2.10242248722 0.08907771176
|
|
2.11243402288 0.08904272418
|
|
2.12244555853 0.08899498618
|
|
2.13245709418 0.08893488681
|
|
2.14246862984 0.08886280511
|
|
2.15248016549 0.08877911026
|
|
2.16249170114 0.08868416193
|
|
2.17250323680 0.08857831046
|
|
2.18251477245 0.08846189711
|
|
2.19252630811 0.08833525427
|
|
2.20253784376 0.08819870574
|
|
2.21254937941 0.08805256689
|
|
2.22256091507 0.08789714491
|
|
2.23257245072 0.08773273898
|
|
2.24258398637 0.08755964051
|
|
2.25259552203 0.08737813335
|
|
2.26260705768 0.08718849392
|
|
2.27261859333 0.08699099145
|
|
2.28263012899 0.08678588817
|
|
2.29264166464 0.08657343943
|
|
2.30265320029 0.08635389396
|
|
2.31266473595 0.08612749396
|
|
2.32267627160 0.08589447531
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6.16710596252 0.00609632575
|
|
6.17711749818 0.00604138365
|
|
6.18712903383 0.00598681462
|
|
6.19714056948 0.00593261602
|
|
6.20715210514 0.00587878523
|
|
6.21716364079 0.00582531964
|
|
6.22717517644 0.00577221664
|
|
6.23718671210 0.00571947366
|
|
6.24719824775 0.00566708814
|
|
6.25720978340 0.00561505753
|
|
6.26722131906 0.00556337930
|
|
6.27723285471 0.00551205095
|
|
6.28724439037 0.00546106996
|
|
6.29725592602 0.00541043387
|
|
6.30726746167 0.00536014020
|
|
6.31727899733 0.00531018650
|
|
6.32729053298 0.00526057034
|
|
6.33730206863 0.00521128930
|
|
6.34731360429 0.00516234098
|
|
6.35732513994 0.00511372298
|
|
6.36733667559 0.00506543294
|
|
6.37734821125 0.00501746849
|
|
6.38735974690 0.00496982730
|
|
6.39737128255 0.00492250703
|
|
6.40738281821 0.00487550538
|
|
6.41739435386 0.00482882004
|
|
6.42740588951 0.00478244873
|
|
6.43741742517 0.00473638919
|
|
6.44742896082 0.00469063915
|
|
6.45744049647 0.00464519639
|
|
6.46745203213 0.00460005867
|
|
6.47746356778 0.00455522378
|
|
6.48747510343 0.00451068954
|
|
6.49748663909 0.00446645375
|
|
6.50749817474 0.00442251425
|
|
6.51750971039 0.00437886889
|
|
6.52752124605 0.00433551552
|
|
6.53753278170 0.00429245202
|
|
6.54754431735 0.00424967628
|
|
6.55755585301 0.00420718620
|
|
6.56756738866 0.00416497969
|
|
6.57757892432 0.00412305469
|
|
6.58759045997 0.00408140913
|
|
6.59760199562 0.00404004098
|
|
6.60761353128 0.00399894819
|
|
6.61762506693 0.00395812876
|
|
6.62763660258 0.00391758067
|
|
6.63764813824 0.00387730194
|
|
6.64765967389 0.00383729060
|
|
6.65767120954 0.00379754466
|
|
6.66768274520 0.00375806219
|
|
6.67769428085 0.00371884123
|
|
6.68770581650 0.00367987988
|
|
6.69771735216 0.00364117620
|
|
6.70772888781 0.00360272830
|
|
6.71774042346 0.00356453429
|
|
6.72775195912 0.00352659229
|
|
6.73776349477 0.00348890043
|
|
6.74777503042 0.00345145688
|
|
6.75778656608 0.00341425978
|
|
6.76779810173 0.00337730730
|
|
6.77780963738 0.00334059764
|
|
6.78782117304 0.00330412899
|
|
6.79783270869 0.00326789955
|
|
6.80784424434 0.00323190754
|
|
6.81785578000 0.00319615121
|
|
6.82786731565 0.00316062878
|
|
6.83787885130 0.00312533852
|
|
6.84789038696 0.00309027869
|
|
6.85790192261 0.00305544756
|
|
6.86791345827 0.00302084344
|
|
6.87792499392 0.00298646462
|
|
6.88793652957 0.00295230941
|
|
6.89794806523 0.00291837613
|
|
6.90795960088 0.00288466312
|
|
6.91797113653 0.00285116872
|
|
6.92798267219 0.00281789129
|
|
6.93799420784 0.00278482920
|
|
6.94800574349 0.00275198082
|
|
6.95801727915 0.00271934455
|
|
6.96802881480 0.00268691877
|
|
6.97804035045 0.00265470191
|
|
6.98805188611 0.00262269239
|
|
6.99806342176 0.00259088862
|
|
7.00807495741 0.00255928907
|
|
7.01808649307 0.00252789217
|
|
7.02809802872 0.00249669639
|
|
7.03810956437 0.00246570020
|
|
7.04812110003 0.00243490209
|
|
7.05813263568 0.00240430054
|
|
7.06814417133 0.00237389406
|
|
7.07815570699 0.00234368117
|
|
7.08816724264 0.00231366038
|
|
7.09817877829 0.00228383023
|
|
7.10819031395 0.00225418926
|
|
7.11820184960 0.00222473602
|
|
7.12821338525 0.00219546908
|
|
7.13822492091 0.00216638700
|
|
7.14823645656 0.00213748837
|
|
7.15824799222 0.00210877177
|
|
7.16825952787 0.00208023581
|
|
7.17827106352 0.00205187909
|
|
7.18828259918 0.00202370023
|
|
7.19829413483 0.00199569787
|
|
7.20830567048 0.00196787063
|
|
7.21831720614 0.00194021716
|
|
7.22832874179 0.00191273613
|
|
7.23834027744 0.00188542618
|
|
7.24835181310 0.00185828600
|
|
7.25836334875 0.00183131426
|
|
7.26837488440 0.00180450966
|
|
7.27838642006 0.00177787090
|
|
7.28839795571 0.00175139668
|
|
7.29840949136 0.00172508571
|
|
7.30842102702 0.00169893674
|
|
7.31843256267 0.00167294848
|
|
7.32844409832 0.00164711968
|
|
7.33845563398 0.00162144909
|
|
7.34846716963 0.00159593548
|
|
7.35847870528 0.00157057760
|
|
7.36849024094 0.00154537423
|
|
7.37850177659 0.00152032416
|
|
7.38851331224 0.00149542617
|
|
7.39852484790 0.00147067908
|
|
7.40853638355 0.00144608168
|
|
7.41854791920 0.00142163279
|
|
7.42855945486 0.00139733123
|
|
7.43857099051 0.00137317584
|
|
7.44858252617 0.00134916546
|
|
7.45859406182 0.00132529893
|
|
7.46860559747 0.00130157510
|
|
7.47861713313 0.00127799285
|
|
7.48862866878 0.00125455104
|
|
7.49864020443 0.00123124854
|
|
7.50865174009 0.00120808425
|
|
7.51866327574 0.00118505706
|
|
7.52867481139 0.00116216585
|
|
7.53868634705 0.00113940956
|
|
7.54869788270 0.00111678708
|
|
7.55870941835 0.00109429734
|
|
7.56872095401 0.00107193926
|
|
7.57873248966 0.00104971180
|
|
7.58874402531 0.00102761388
|
|
7.59875556097 0.00100564446
|
|
7.60876709662 0.00098380249
|
|
7.61877863227 0.00096208695
|
|
7.62879016793 0.00094049679
|
|
7.63880170358 0.00091903101
|
|
7.64881323923 0.00089768858
|
|
7.65882477489 0.00087646849
|
|
7.66883631054 0.00085536975
|
|
7.67884784619 0.00083439136
|
|
7.68885938185 0.00081353234
|
|
7.69887091750 0.00079279169
|
|
7.70888245315 0.00077216844
|
|
7.71889398881 0.00075166163
|
|
7.72890552446 0.00073127029
|
|
7.73891706012 0.00071099347
|
|
7.74892859577 0.00069083022
|
|
7.75894013142 0.00067077959
|
|
7.76895166708 0.00065084065
|
|
7.77896320273 0.00063101247
|
|
7.78897473838 0.00061129412
|
|
7.79898627404 0.00059168468
|
|
7.80899780969 0.00057218325
|
|
7.81900934534 0.00055278891
|
|
7.82902088100 0.00053350076
|
|
7.83903241665 0.00051431792
|
|
7.84904395230 0.00049523948
|
|
7.85905548796 0.00047626457
|
|
7.86906702361 0.00045739231
|
|
7.87907855926 0.00043862184
|
|
7.88909009492 0.00041995228
|
|
7.89910163057 0.00040138279
|
|
7.90911316622 0.00038291251
|
|
7.91912470188 0.00036454058
|
|
7.92913623753 0.00034626618
|
|
7.93914777318 0.00032808846
|
|
7.94915930884 0.00031000659
|
|
7.95917084449 0.00029201975
|
|
7.96918238014 0.00027412711
|
|
7.97919391580 0.00025632785
|
|
7.98920545145 0.00023862115
|
|
7.99921698710 0.00022100621
|
|
8.00922852276 0.00020348222
|
|
8.01924005841 0.00018604837
|
|
8.02925159407 0.00016870387
|
|
8.03926312972 0.00015144790
|
|
8.04927466537 0.00013427966
|
|
8.05928620103 0.00011719840
|
|
8.06929773668 0.00010020333
|
|
8.07930927233 0.00008329368
|
|
8.08932080799 0.00006646868
|
|
8.09933234364 0.00004972757
|
|
8.10934387929 0.00003306959
|
|
8.11935541495 0.00001649399
|
|
8.12936695060 0.00000000000
|
|
# KBs:_______________
|
|
0 1 22.5540557714000016 #kb l, n (seq), energy in Ry
|
|
138 0.0100332075744615 1.3745494377012282
|
|
0.00000000000 8.91599403987
|
|
0.01003320757 8.91097597899
|
|
0.02006641515 8.89594308621
|
|
0.03009962272 8.87095928314
|
|
0.04013283030 8.83613040582
|
|
0.05016603787 8.79160325320
|
|
0.06019924545 8.73756423943
|
|
0.07023245302 8.67423768207
|
|
0.08026566060 8.60188375855
|
|
0.09029886817 8.52079616064
|
|
0.10033207574 8.43129944614
|
|
0.11036528332 8.33374616748
|
|
0.12039849089 8.22851376448
|
|
0.13043169847 8.11600129518
|
|
0.14046490604 7.99662603382
|
|
0.15049811362 7.87081995332
|
|
0.16053132119 7.73902617172
|
|
0.17056452877 7.60169541227
|
|
0.18059773634 7.45928242417
|
|
0.19063094391 7.31224257367
|
|
0.20066415149 7.16102845945
|
|
0.21069735906 7.00608673691
|
|
0.22073056664 6.84785512298
|
|
0.23076377421 6.68675958841
|
|
0.24079698179 6.52321184254
|
|
0.25083018936 6.35760707609
|
|
0.26086339694 6.19032199103
|
|
0.27089660451 6.02171316332
|
|
0.28092981208 5.85211573864
|
|
0.29096301966 5.68184244260
|
|
0.30099622723 5.51118295922
|
|
0.31102943481 5.34040363190
|
|
0.32106264238 5.16974749939
|
|
0.33109584996 4.99943467540
|
|
0.34112905753 4.82966300763
|
|
0.35116226511 4.66060905458
|
|
0.36119547268 4.49242932415
|
|
0.37122868026 4.32526173200
|
|
0.38126188783 4.15922730489
|
|
0.39129509540 3.99443203732
|
|
0.40132830298 3.83096891219
|
|
0.41136151055 3.66892001026
|
|
0.42139471813 3.50835871233
|
|
0.43142792570 3.34935192020
|
|
0.44146113328 3.19196227784
|
|
0.45149434085 3.03625033941
|
|
0.46152754843 2.88227668874
|
|
0.47156075600 2.73010390081
|
|
0.48159396357 2.57979838911
|
|
0.49162717115 2.43143206231
|
|
0.50166037872 2.28508377562
|
|
0.51169358630 2.14084055219
|
|
0.52172679387 1.99879855657
|
|
0.53176000145 1.85906380241
|
|
0.54179320902 1.72175257438
|
|
0.55182641660 1.58699157308
|
|
0.56185962417 1.45491776194
|
|
0.57189283174 1.32567793165
|
|
0.58192603932 1.19942797914
|
|
0.59195924689 1.07633191480
|
|
0.60199245447 0.95656061386
|
|
0.61202566204 0.84029032728
|
|
0.62205886962 0.72770097819
|
|
0.63209207719 0.61897426782
|
|
0.64212528477 0.51429162010
|
|
0.65215849234 0.41383199806
|
|
0.66219169991 0.31776962410
|
|
0.67222490749 0.22627164113
|
|
0.68225811506 0.13949575047
|
|
0.69229132264 0.05758786380
|
|
0.70232453021 -0.01932019345
|
|
0.71235773779 -0.09111289034
|
|
0.72239094536 -0.15769307499
|
|
0.73242415294 -0.21898390142
|
|
0.74245736051 -0.27493056692
|
|
0.75249056808 -0.32550182987
|
|
0.76252377566 -0.37069128299
|
|
0.77255698323 -0.41051835846
|
|
0.78259019081 -0.44502904605
|
|
0.79262339838 -0.47429630972
|
|
0.80265660596 -0.49842019143
|
|
0.81268981353 -0.51752759700
|
|
0.82272302111 -0.53177176158
|
|
0.83275622868 -0.54133139842
|
|
0.84278943625 -0.54640953802
|
|
0.85282264383 -0.54723207095
|
|
0.86285585140 -0.54404600924
|
|
0.87288905898 -0.53711748809
|
|
0.88292226655 -0.52672953154
|
|
0.89295547413 -0.51317960954
|
|
0.90298868170 -0.49677701856
|
|
0.91302188928 -0.47784011702
|
|
0.92305509685 -0.45669345280
|
|
0.93308830442 -0.43366481822
|
|
0.94312151200 -0.40908227178
|
|
0.95315471957 -0.38327116494
|
|
0.96318792715 -0.35655121134
|
|
0.97322113472 -0.32923363772
|
|
0.98325434230 -0.30161845268
|
|
0.99328754987 -0.27399186722
|
|
1.00332075745 -0.24662390178
|
|
1.01335396502 -0.21976620860
|
|
1.02338717260 -0.19365013603
|
|
1.03342038017 -0.16848505926
|
|
1.04345358774 -0.14445699685
|
|
1.05348679532 -0.12172752770
|
|
1.06352000289 -0.10043302118
|
|
1.07355321047 -0.08068418653
|
|
1.08358641804 -0.06256594328
|
|
1.09361962562 -0.04613761072
|
|
1.10365283319 -0.03143341058
|
|
1.11368604077 -0.01846327031
|
|
1.12371924834 -0.00721391180
|
|
1.13375245591 0.00234979379
|
|
1.14378566349 0.01028322613
|
|
1.15381887106 0.01666019998
|
|
1.16385207864 0.02157096301
|
|
1.17388528621 0.02512003745
|
|
1.18391849379 0.02742393425
|
|
1.19395170136 0.02860878774
|
|
1.20398490894 0.02880793698
|
|
1.21401811651 0.02815948995
|
|
1.22405132408 0.02680391016
|
|
1.23408453166 0.02488166788
|
|
1.24411773923 0.02253097857
|
|
1.25415094681 0.01988566252
|
|
1.26418415438 0.01707317491
|
|
1.27421736196 0.01421281171
|
|
1.28425056953 0.01141411730
|
|
1.29428377711 0.00877556870
|
|
1.30431698468 0.00638338588
|
|
1.31435019225 0.00431103028
|
|
1.32438339983 0.00261717898
|
|
1.33441660740 0.00133959746
|
|
1.34444981498 0.00051815526
|
|
1.35448302255 0.00014749208
|
|
1.36451623013 0.00006927060
|
|
1.37454943770 0.00000000000
|
|
0 2 2.5007927042000002 #kb l, n (seq), energy in Ry
|
|
138 0.0100332075744615 1.3745494377012282
|
|
0.00000000000 -4.58168280313
|
|
0.01003320757 -4.57374681582
|
|
0.02006641515 -4.54999649141
|
|
0.03009962272 -4.51060444035
|
|
0.04013283030 -4.45585617172
|
|
0.05016603787 -4.38614697733
|
|
0.06019924545 -4.30197758367
|
|
0.07023245302 -4.20394865122
|
|
0.08026566060 -4.09275420043
|
|
0.09029886817 -3.96917404610
|
|
0.10033207574 -3.83406533694
|
|
0.11036528332 -3.68835330447
|
|
0.12039849089 -3.53302135000
|
|
0.13043169847 -3.36910058248
|
|
0.14046490604 -3.19765894938
|
|
0.15049811362 -3.01979009528
|
|
0.16053132119 -2.83660208808
|
|
0.17056452877 -2.64920615388
|
|
0.18059773634 -2.45870556234
|
|
0.19063094391 -2.26618480196
|
|
0.20066415149 -2.07269917302
|
|
0.21069735906 -1.87926493140
|
|
0.22073056664 -1.68685009804
|
|
0.23076377421 -1.49636604357
|
|
0.24079698179 -1.30865995020
|
|
0.25083018936 -1.12450822916
|
|
0.26086339694 -0.94461097536
|
|
0.27089660451 -0.76958750843
|
|
0.28092981208 -0.59997304764
|
|
0.29096301966 -0.43621654910
|
|
0.30099622723 -0.27867971153
|
|
0.31102943481 -0.12763715038
|
|
0.32106264238 0.01672228249
|
|
0.33109584996 0.15429306988
|
|
0.34112905753 0.28504954145
|
|
0.35116226511 0.40904139282
|
|
0.36119547268 0.52638828973
|
|
0.37122868026 0.63727364970
|
|
0.38126188783 0.74193769800
|
|
0.39129509540 0.84066991440
|
|
0.40132830298 0.93380098450
|
|
0.41136151055 1.02169438129
|
|
0.42139471813 1.10473770483
|
|
0.43142792570 1.18333391153
|
|
0.44146113328 1.25789256324
|
|
0.45149434085 1.32882122661
|
|
0.46152754843 1.39651714775
|
|
0.47156075600 1.46135932535
|
|
0.48159396357 1.52370109590
|
|
0.49162717115 1.58386333823
|
|
0.50166037872 1.64212839073
|
|
0.51169358630 1.69873477233
|
|
0.52172679387 1.75387277375
|
|
0.53176000145 1.80768098263
|
|
0.54179320902 1.86024378505
|
|
0.55182641660 1.91158987879
|
|
0.56185962417 1.96169180268
|
|
0.57189283174 2.01046649825
|
|
0.58192603932 2.05777686900
|
|
0.59195924689 2.10343432300
|
|
0.60199245447 2.14720225102
|
|
0.61202566204 2.18880036450
|
|
0.62205886962 2.22790984463
|
|
0.63209207719 2.26417920971
|
|
0.64212528477 2.29723079484
|
|
0.65215849234 2.32666776275
|
|
0.66219169991 2.35208151537
|
|
0.67222490749 2.37305939991
|
|
0.68225811506 2.38919258095
|
|
0.69229132264 2.40008396422
|
|
0.70232453021 2.40535603547
|
|
0.71235773779 2.40465850559
|
|
0.72239094536 2.39767563050
|
|
0.73242415294 2.38413309432
|
|
0.74245736051 2.36380435503
|
|
0.75249056808 2.33651633174
|
|
0.76252377566 2.30215437832
|
|
0.77255698323 2.26066642207
|
|
0.78259019081 2.21206622994
|
|
0.79262339838 2.15643574518
|
|
0.80265660596 2.09392643336
|
|
0.81268981353 2.02475964202
|
|
0.82272302111 1.94922593248
|
|
0.83275622868 1.86768341955
|
|
0.84278943625 1.78055511113
|
|
0.85282264383 1.68832529619
|
|
0.86285585140 1.59153502829
|
|
0.87288905898 1.49077675955
|
|
0.88292226655 1.38668820776
|
|
0.89295547413 1.27994553693
|
|
0.90298868170 1.17125594646
|
|
0.91302188928 1.06134977345
|
|
0.92305509685 0.95097222495
|
|
0.93308830442 0.84087484963
|
|
0.94312151200 0.73180687202
|
|
0.95315471957 0.62450651415
|
|
0.96318792715 0.51969242420
|
|
0.97322113472 0.41805533485
|
|
0.98325434230 0.32025006812
|
|
0.99328754987 0.22688799792
|
|
1.00332075745 0.13853007824
|
|
1.01335396502 0.05568053197
|
|
1.02338717260 -0.02121871239
|
|
1.03342038017 -0.09179275948
|
|
1.04345358774 -0.15573759816
|
|
1.05348679532 -0.21282301415
|
|
1.06352000289 -0.26289452622
|
|
1.07355321047 -0.30587432383
|
|
1.08358641804 -0.34176119941
|
|
1.09361962562 -0.37062948189
|
|
1.10365283319 -0.39262698912
|
|
1.11368604077 -0.40797203913
|
|
1.12371924834 -0.41694956815
|
|
1.13375245591 -0.41990641743
|
|
1.14378566349 -0.41724585604
|
|
1.15381887106 -0.40942143321
|
|
1.16385207864 -0.39693025426
|
|
1.17388528621 -0.38030577769
|
|
1.18391849379 -0.36011022537
|
|
1.19395170136 -0.33692675999
|
|
1.20398490894 -0.31135151419
|
|
1.21401811651 -0.28398558770
|
|
1.22405132408 -0.25542713959
|
|
1.23408453166 -0.22626371149
|
|
1.24411773923 -0.19706485454
|
|
1.25415094681 -0.16837516996
|
|
1.26418415438 -0.14070792053
|
|
1.27421736196 -0.11453923136
|
|
1.28425056953 -0.09030296018
|
|
1.29428377711 -0.06838649320
|
|
1.30431698468 -0.04912692537
|
|
1.31435019225 -0.03280962999
|
|
1.32438339983 -0.01966124821
|
|
1.33441660740 -0.00981351001
|
|
1.34444981498 -0.00347533808
|
|
1.35448302255 -0.00059421417
|
|
1.36451623013 -0.00007870810
|
|
1.37454943770 0.00000000000
|
|
1 1 3.6646755382000000 #kb l, n (seq), energy in Ry
|
|
133 0.0100471964917745 1.3262299369142379
|
|
0.00000000000 27.04774011662
|
|
0.01004719649 27.02645272194
|
|
0.02009439298 26.96271939453
|
|
0.03014158948 26.85693093624
|
|
0.04018878597 26.70973324032
|
|
0.05023598246 26.52202087107
|
|
0.06028317895 26.29492773515
|
|
0.07033037544 26.02981512468
|
|
0.08037757193 25.72825741244
|
|
0.09042476843 25.39202574858
|
|
0.10047196492 25.02306964340
|
|
0.11051916141 24.62349696586
|
|
0.12056635790 24.19555248416
|
|
0.13061355439 23.74159522713
|
|
0.14066075088 23.26407498043
|
|
0.15070794738 22.76550820831
|
|
0.16075514387 22.24845367499
|
|
0.17080234036 21.71548814889
|
|
0.18084953685 21.16918235875
|
|
0.19089673334 20.61207764179
|
|
0.20094392984 20.04666345522
|
|
0.21099112633 19.47535605575
|
|
0.22103832282 18.90047860595
|
|
0.23108551931 18.32424291602
|
|
0.24113271580 17.74873301874
|
|
0.25117991229 17.17589075945
|
|
0.26122710879 16.60750353733
|
|
0.27127430528 16.04519429495
|
|
0.28132150177 15.49041387189
|
|
0.29136869826 14.94443572725
|
|
0.30141589475 14.40835305024
|
|
0.31146309125 13.88307827277
|
|
0.32151028774 13.36934484354
|
|
0.33155748423 12.86771130261
|
|
0.34160468072 12.37856738804
|
|
0.35165187721 11.90214217969
|
|
0.36169907370 11.43851401446
|
|
0.37174627020 10.98762202550
|
|
0.38179346669 10.54927901714
|
|
0.39184066318 10.12318561682
|
|
0.40188785967 9.70894528148
|
|
0.41193505616 9.30607999563
|
|
0.42198225265 8.91404645207
|
|
0.43202944915 8.53225237733
|
|
0.44207664564 8.16007279881
|
|
0.45212384213 7.79686600216
|
|
0.46217103862 7.44198896827
|
|
0.47221823511 7.09481203611
|
|
0.48226543161 6.75473259020
|
|
0.49231262810 6.42118765046
|
|
0.50235982459 6.09366509768
|
|
0.51240702108 5.77171352435
|
|
0.52245421757 5.45495046711
|
|
0.53250141406 5.14306906370
|
|
0.54254861056 4.83584296436
|
|
0.55259580705 4.53312956574
|
|
0.56264300354 4.23487147687
|
|
0.57269020003 3.94109632161
|
|
0.58273739652 3.65191488030
|
|
0.59278459301 3.36751765451
|
|
0.60283178951 3.08816998666
|
|
0.61287898600 2.81420581445
|
|
0.62292618249 2.54602021925
|
|
0.63297337898 2.28406094125
|
|
0.64302057547 2.02881900738
|
|
0.65306777197 1.78081865945
|
|
0.66311496846 1.54060677852
|
|
0.67316216495 1.30874199214
|
|
0.68320936144 1.08578365495
|
|
0.69325655793 0.87228090019
|
|
0.70330375442 0.66876194055
|
|
0.71335095092 0.47572380066
|
|
0.72339814741 0.29362264539
|
|
0.73344534390 0.12286485547
|
|
0.74349254039 -0.03620100927
|
|
0.75353973688 -0.18329124355
|
|
0.76358693337 -0.31819292453
|
|
0.77363412987 -0.44076865546
|
|
0.78368132636 -0.55096006780
|
|
0.79372852285 -0.64879004428
|
|
0.80377571934 -0.73436364976
|
|
0.81382291583 -0.80786777845
|
|
0.82387011233 -0.86956954581
|
|
0.83391730882 -0.91981347482
|
|
0.84396450531 -0.95901754598
|
|
0.85401170180 -0.98766819666
|
|
0.86405889829 -1.00631437202
|
|
0.87410609478 -1.01556074268
|
|
0.88415329128 -1.01606021760
|
|
0.89420048777 -1.00850588514
|
|
0.90424768426 -0.99362252842
|
|
0.91429488075 -0.97215785890
|
|
0.92434207724 -0.94487361654
|
|
0.93438927374 -0.91253668406
|
|
0.94443647023 -0.87591035667
|
|
0.95448366672 -0.83574590540
|
|
0.96453086321 -0.79277456173
|
|
0.97457805970 -0.74770004193
|
|
0.98462525619 -0.70119171852
|
|
0.99467245269 -0.65387852916
|
|
1.00471964918 -0.60634370100
|
|
1.01476684567 -0.55912035555
|
|
1.02481404216 -0.51268803394
|
|
1.03486123865 -0.46747017341
|
|
1.04490843514 -0.42383254551
|
|
1.05495563164 -0.38208264817
|
|
1.06500282813 -0.34247003422
|
|
1.07505002462 -0.30518753090
|
|
1.08509722111 -0.27037330245
|
|
1.09514441760 -0.23811368833
|
|
1.10519161410 -0.20844673984
|
|
1.11523881059 -0.18136637209
|
|
1.12528600708 -0.15682701974
|
|
1.13533320357 -0.13474871043
|
|
1.14538040006 -0.11502244053
|
|
1.15542759655 -0.09751575664
|
|
1.16547479305 -0.08207840191
|
|
1.17552198954 -0.06854795167
|
|
1.18556918603 -0.05675532485
|
|
1.19561638252 -0.04653006545
|
|
1.20566357901 -0.03770529556
|
|
1.21571077550 -0.03012227435
|
|
1.22575797200 -0.02363449062
|
|
1.23580516849 -0.01811118951
|
|
1.24585236498 -0.01344032671
|
|
1.25589956147 -0.00953089329
|
|
1.26594675796 -0.00631457127
|
|
1.27599395446 -0.00374673233
|
|
1.28604115095 -0.00180264958
|
|
1.29608834744 -0.00050032610
|
|
1.30613554393 0.00013438375
|
|
1.31618274042 0.00021921836
|
|
1.32622993691 0.00000000000
|
|
1 2 -0.1887145268000000 #kb l, n (seq), energy in Ry
|
|
133 0.0100471964917745 1.3262299369142379
|
|
0.00000000000 26.21310918444
|
|
0.01004719649 26.15527877648
|
|
0.02009439298 25.98234712780
|
|
0.03014158948 25.69598112851
|
|
0.04018878597 25.29893717258
|
|
0.05023598246 24.79502734285
|
|
0.06028317895 24.18907312814
|
|
0.07033037544 23.48684718613
|
|
0.08037757193 22.69500366564
|
|
0.09042476843 21.82099828022
|
|
0.10047196492 20.87299892505
|
|
0.11051916141 19.85978835667
|
|
0.12056635790 18.79065994115
|
|
0.13061355439 17.67530811310
|
|
0.14066075088 16.52371484984
|
|
0.15070794738 15.34603374182
|
|
0.16075514387 14.15247314601
|
|
0.17080234036 12.95318000636
|
|
0.18084953685 11.75812582319
|
|
0.19089673334 10.57699622287
|
|
0.20094392984 9.41908561375
|
|
0.21099112633 8.29319816519
|
|
0.22103832282 7.20755641883
|
|
0.23108551931 6.16971860686
|
|
0.24113271580 5.18650566549
|
|
0.25117991229 4.26393879820
|
|
0.26122710879 3.40718825229
|
|
0.27127430528 2.62053385270
|
|
0.28132150177 1.90733761844
|
|
0.29136869826 1.27002866233
|
|
0.30141589475 0.71010037622
|
|
0.31146309125 0.22811971732
|
|
0.32151028774 -0.17625171906
|
|
0.33155748423 -0.50422534572
|
|
0.34160468072 -0.75784259494
|
|
0.35165187721 -0.93992208407
|
|
0.36169907370 -1.05399784930
|
|
0.37174627020 -1.10424968181
|
|
0.38179346669 -1.09542668150
|
|
0.39184066318 -1.03276524569
|
|
0.40188785967 -0.92190274127
|
|
0.41193505616 -0.76878817625
|
|
0.42198225265 -0.57959118384
|
|
0.43202944915 -0.36061065275
|
|
0.44207664564 -0.11818430208
|
|
0.45212384213 0.14139952930
|
|
0.46217103862 0.41198666898
|
|
0.47221823511 0.68763733651
|
|
0.48226543161 0.96270076205
|
|
0.49231262810 1.23188325316
|
|
0.50235982459 1.49030888770
|
|
0.51240702108 1.73357212950
|
|
0.52245421757 1.95778180481
|
|
0.53250141406 2.15959601821
|
|
0.54254861056 2.33624773005
|
|
0.55259580705 2.48556086825
|
|
0.56264300354 2.60595699115
|
|
0.57269020003 2.69645266284
|
|
0.58273739652 2.75664783913
|
|
0.59278459301 2.78670569980
|
|
0.60283178951 2.78732447383
|
|
0.61287898600 2.75970192352
|
|
0.62292618249 2.70549326468
|
|
0.63297337898 2.62676332419
|
|
0.64302057547 2.52593392621
|
|
0.65306777197 2.40572740013
|
|
0.66311496846 2.26910726703
|
|
0.67316216495 2.11921711561
|
|
0.68320936144 1.95931869605
|
|
0.69325655793 1.79273025695
|
|
0.70330375442 1.62276611012
|
|
0.71335095092 1.45267836934
|
|
0.72339814741 1.28560174544
|
|
0.73344534390 1.12450221456
|
|
0.74349254039 0.97213028980
|
|
0.75353973688 0.83097953134
|
|
0.76358693337 0.70325082776
|
|
0.77363412987 0.59082287814
|
|
0.78368132636 0.49522918330
|
|
0.79372852285 0.41764174524
|
|
0.80377571934 0.35886155358
|
|
0.81382291583 0.31931582373
|
|
0.82387011233 0.29906183920
|
|
0.83391730882 0.29779714366
|
|
0.84396450531 0.31487572670
|
|
0.85401170180 0.34932975601
|
|
0.86405889829 0.39989632716
|
|
0.87410609478 0.46504862732
|
|
0.88415329128 0.54303085337
|
|
0.89420048777 0.63189617242
|
|
0.90424768426 0.72954698775
|
|
0.91429488075 0.83377673823
|
|
0.92434207724 0.94231246716
|
|
0.93438927374 1.05285739410
|
|
0.94443647023 1.16313274453
|
|
0.95448366672 1.27091812524
|
|
0.96453086321 1.37408977505
|
|
0.97457805970 1.47065607531
|
|
0.98462525619 1.55878976982
|
|
0.99467245269 1.63685641241
|
|
1.00471964918 1.70343864362
|
|
1.01476684567 1.75735596501
|
|
1.02481404216 1.79767980090
|
|
1.03486123865 1.82374369025
|
|
1.04490843514 1.83514855946
|
|
1.05495563164 1.83176312566
|
|
1.06500282813 1.81371951828
|
|
1.07505002462 1.78140436754
|
|
1.08509722111 1.73544561109
|
|
1.09514441760 1.67669537747
|
|
1.10519161410 1.60620935500
|
|
1.11523881059 1.52522308426
|
|
1.12528600708 1.43512575640
|
|
1.13533320357 1.33743197693
|
|
1.14538040006 1.23375210280
|
|
1.15542759655 1.12576165137
|
|
1.16547479305 1.01517052702
|
|
1.17552198954 0.90369246118
|
|
1.18556918603 0.79301526021
|
|
1.19561638252 0.68477241201
|
|
1.20566357901 0.58051656874
|
|
1.21571077550 0.48169524808
|
|
1.22575797200 0.38962912835
|
|
1.23580516849 0.30549345702
|
|
1.24585236498 0.23030260326
|
|
1.25589956147 0.16489805043
|
|
1.26594675796 0.10994003129
|
|
1.27599395446 0.06590273699
|
|
1.28604115095 0.03299726864
|
|
1.29608834744 0.01160172052
|
|
1.30613554393 0.00164040018
|
|
1.31618274042 -0.00016262676
|
|
1.32622993691 0.00000000000
|
|
2 1 -10.5957858397999996 #kb l, n (seq), energy in Ry
|
|
169 0.0100212015139110 1.6835618543370439
|
|
0.00000000000 29.71580926866
|
|
0.01002120151 29.70312260359
|
|
0.02004240303 29.66510099633
|
|
0.03006360454 29.60185840144
|
|
0.04008480606 29.51358418040
|
|
0.05010600757 29.40054196933
|
|
0.06012720908 29.26306816728
|
|
0.07014841060 29.10157005546
|
|
0.08016961211 28.91652355797
|
|
0.09019081363 28.70847055969
|
|
0.10021201514 28.47801591759
|
|
0.11023321665 28.22582417563
|
|
0.12025441817 27.95261586913
|
|
0.13027561968 27.65916366335
|
|
0.14029682119 27.34628819453
|
|
0.15031802271 27.01485367644
|
|
0.16033922422 26.66576335664
|
|
0.17036042574 26.29995483428
|
|
0.18038162725 25.91839516019
|
|
0.19040282876 25.52207600722
|
|
0.20042403028 25.11200868880
|
|
0.21044523179 24.68921916012
|
|
0.22046643331 24.25474311174
|
|
0.23048763482 23.80962108640
|
|
0.24050883633 23.35489365922
|
|
0.25053003785 22.89159677937
|
|
0.26055123936 22.42075723921
|
|
0.27057244088 21.94338836935
|
|
0.28059364239 21.46048589102
|
|
0.29061484390 20.97302403214
|
|
0.30063604542 20.48195191273
|
|
0.31065724693 19.98819018883
|
|
0.32067844845 19.49262799716
|
|
0.33069964996 18.99612023442
|
|
0.34072085147 18.49948512442
|
|
0.35074205299 18.00350215608
|
|
0.36076325450 17.50891033555
|
|
0.37078445601 17.01640680151
|
|
0.38080565753 16.52664576209
|
|
0.39082685904 16.04023780255
|
|
0.40084806056 15.55774949940
|
|
0.41086926207 15.07970336926
|
|
0.42089046358 14.60657818804
|
|
0.43091166510 14.13880948419
|
|
0.44093286661 13.67679049410
|
|
0.45095406813 13.22087320845
|
|
0.46097526964 12.77136981508
|
|
0.47099647115 12.32855430366
|
|
0.48101767267 11.89266422533
|
|
0.49103887418 11.46390275322
|
|
0.50106007570 11.04244078180
|
|
0.51108127721 10.62841922788
|
|
0.52110247872 10.22195139338
|
|
0.53112368024 9.82312539299
|
|
0.54114488175 9.43200670480
|
|
0.55116608327 9.04864060937
|
|
0.56118728478 8.67305474851
|
|
0.57120848629 8.30526158431
|
|
0.58122968781 7.94526078906
|
|
0.59125088932 7.59304161193
|
|
0.60127209083 7.24858510393
|
|
0.61129329235 6.91186620257
|
|
0.62131449386 6.58285574064
|
|
0.63133569538 6.26152222232
|
|
0.64135689689 5.94783349390
|
|
0.65137809840 5.64175818448
|
|
0.66139929992 5.34326698531
|
|
0.67142050143 5.05233370691
|
|
0.68144170295 4.76893616185
|
|
0.69146290446 4.49305680298
|
|
0.70148410597 4.22468319504
|
|
0.71150530749 3.96380825401
|
|
0.72152650900 3.71043030059
|
|
0.73154771052 3.46455291880
|
|
0.74156891203 3.22618463925
|
|
0.75159011354 2.99533843817
|
|
0.76161131506 2.77203108103
|
|
0.77163251657 2.55628232671
|
|
0.78165371809 2.34811400462
|
|
0.79167491960 2.14754896512
|
|
0.80169612111 1.95460995306
|
|
0.81171732263 1.76931839113
|
|
0.82173852414 1.59169311849
|
|
0.83175972565 1.42174908713
|
|
0.84178092717 1.25949604142
|
|
0.85180212868 1.10493720220
|
|
0.86182333020 0.95806797146
|
|
0.87184453171 0.81887467869
|
|
0.88186573322 0.68733338497
|
|
0.89188693474 0.56340876362
|
|
0.90190813625 0.44705307109
|
|
0.91192933777 0.33820522422
|
|
0.92195053928 0.23678999664
|
|
0.93197174079 0.14271734521
|
|
0.94199294231 0.05588187647
|
|
0.95201414382 -0.02383753899
|
|
0.96203534534 -0.09657799770
|
|
0.97205654685 -0.16249263661
|
|
0.98207774836 -0.22175054561
|
|
0.99209894988 -0.27453651933
|
|
1.00212015139 -0.32105064995
|
|
1.01214135291 -0.36150776376
|
|
1.02216255442 -0.39613670748
|
|
1.03218375593 -0.42517949136
|
|
1.04220495745 -0.44889029669
|
|
1.05222615896 -0.46753435916
|
|
1.06224736047 -0.48138673847
|
|
1.07226856199 -0.49073098731
|
|
1.08228976350 -0.49585773379
|
|
1.09231096502 -0.49706319133
|
|
1.10233216653 -0.49464761035
|
|
1.11235336804 -0.48891369088
|
|
1.12237456956 -0.48016496894
|
|
1.13239577107 -0.46870419444
|
|
1.14241697259 -0.45483171493
|
|
1.15243817410 -0.43884388596
|
|
1.16245937561 -0.42103151861
|
|
1.17248057713 -0.40167838107
|
|
1.18250177864 -0.38105976809
|
|
1.19252298016 -0.35944115450
|
|
1.20254418167 -0.33707694097
|
|
1.21256538318 -0.31420930403
|
|
1.22258658470 -0.29106716370
|
|
1.23260778621 -0.26786527375
|
|
1.24262898772 -0.24480344148
|
|
1.25265018924 -0.22206588558
|
|
1.26267139075 -0.19982073405
|
|
1.27269259227 -0.17821966388
|
|
1.28271379378 -0.15739768554
|
|
1.29273499529 -0.13747307315
|
|
1.30275619681 -0.11854742072
|
|
1.31277739832 -0.10070590564
|
|
1.32279859984 -0.08401740688
|
|
1.33281980135 -0.06853453772
|
|
1.34284100286 -0.05429392883
|
|
1.35286220438 -0.04131673108
|
|
1.36288340589 -0.02960957708
|
|
1.37290460741 -0.01916539878
|
|
1.38292580892 -0.00996442478
|
|
1.39294701043 -0.00197522623
|
|
1.40296821195 0.00484418529
|
|
1.41298941346 0.01054519816
|
|
1.42301061498 0.01518742391
|
|
1.43303181649 0.01883749437
|
|
1.44305301800 0.02156784539
|
|
1.45307421952 0.02345552365
|
|
1.46309542103 0.02458098621
|
|
1.47311662254 0.02502695285
|
|
1.48313782406 0.02487727981
|
|
1.49315902557 0.02421589024
|
|
1.50318022709 0.02312576617
|
|
1.51320142860 0.02168799427
|
|
1.52322263011 0.01998090462
|
|
1.53324383163 0.01807926783
|
|
1.54326503314 0.01605359761
|
|
1.55328623466 0.01396952627
|
|
1.56330743617 0.01188728417
|
|
1.57332863768 0.00986126551
|
|
1.58334983920 0.00793969462
|
|
1.59337104071 0.00616438193
|
|
1.60339224223 0.00457057968
|
|
1.61341344374 0.00318691938
|
|
1.62343464525 0.00203545104
|
|
1.63345584677 0.00112900094
|
|
1.64347704828 0.00048483151
|
|
1.65349824980 0.00011043734
|
|
1.66351945131 -0.00002916686
|
|
1.67354065282 -0.00002920056
|
|
1.68356185434 0.00000000000
|
|
2 2 -3.0160043615999999 #kb l, n (seq), energy in Ry
|
|
169 0.0100212015139110 1.6835618543370439
|
|
0.00000000000 -20.35831050400
|
|
0.01002120151 -20.34203087602
|
|
0.02004240303 -20.29325989163
|
|
0.03006360454 -20.21219707520
|
|
0.04008480606 -20.09917415877
|
|
0.05010600757 -19.95465269908
|
|
0.06012720908 -19.77922113974
|
|
0.07014841060 -19.57359118575
|
|
0.08016961211 -19.33859335779
|
|
0.09019081363 -19.07517185097
|
|
0.10021201514 -18.78437872313
|
|
0.11023321665 -18.46736739918
|
|
0.12025441817 -18.12538563253
|
|
0.13027561968 -17.75976792820
|
|
0.14029682119 -17.37192745421
|
|
0.15031802271 -16.96334757055
|
|
0.16033922422 -16.53557299131
|
|
0.17036042574 -16.09020067597
|
|
0.18038162725 -15.62887047589
|
|
0.19040282876 -15.15325566722
|
|
0.20042403028 -14.66505337075
|
|
0.21044523179 -14.16597502036
|
|
0.22046643331 -13.65773680230
|
|
0.23048763482 -13.14205031661
|
|
0.24050883633 -12.62061338974
|
|
0.25053003785 -12.09510114489
|
|
0.26055123936 -11.56715743220
|
|
0.27057244088 -11.03838657672
|
|
0.28059364239 -10.51034563212
|
|
0.29061484390 -9.98453707574
|
|
0.30063604542 -9.46240204157
|
|
0.31065724693 -8.94531415224
|
|
0.32067844845 -8.43457393347
|
|
0.33069964996 -7.93140386579
|
|
0.34072085147 -7.43694412648
|
|
0.35074205299 -6.95224899268
|
|
0.36076325450 -6.47828394038
|
|
0.37078445601 -6.01592345634
|
|
0.38080565753 -5.56594955112
|
|
0.39082685904 -5.12905096441
|
|
0.40084806056 -4.70582305563
|
|
0.41086926207 -4.29676838191
|
|
0.42089046358 -3.90229790646
|
|
0.43091166510 -3.52273284407
|
|
0.44093286661 -3.15830708516
|
|
0.45095406813 -2.80917018381
|
|
0.46097526964 -2.47539085604
|
|
0.47099647115 -2.15696094605
|
|
0.48101767267 -1.85379982533
|
|
0.49103887418 -1.56575914707
|
|
0.50106007570 -1.29262794409
|
|
0.51108127721 -1.03413797542
|
|
0.52110247872 -0.78996929448
|
|
0.53112368024 -0.55975597635
|
|
0.54114488175 -0.34309193707
|
|
0.55116608327 -0.13953680870
|
|
0.56118728478 0.05137819982
|
|
0.57120848629 0.23014450094
|
|
0.58122968781 0.39727043932
|
|
0.59125088932 0.55327576323
|
|
0.60127209083 0.69868630304
|
|
0.61129329235 0.83402889787
|
|
0.62131449386 0.95982661215
|
|
0.63133569538 1.07659427359
|
|
0.64135689689 1.18483436773
|
|
0.65137809840 1.28503331154
|
|
0.66139929992 1.37765813360
|
|
0.67142050143 1.46315357093
|
|
0.68144170295 1.54193960294
|
|
0.69146290446 1.61440942566
|
|
0.70148410597 1.68092787030
|
|
0.71150530749 1.74183026553
|
|
0.72152650900 1.79742173683
|
|
0.73154771052 1.84797693168
|
|
0.74156891203 1.89374015795
|
|
0.75159011354 1.93492591310
|
|
0.76161131506 1.97171978577
|
|
0.77163251657 2.00427970124
|
|
0.78165371809 2.03273748314
|
|
0.79167491960 2.05720069875
|
|
0.80169612111 2.07775475333
|
|
0.81171732263 2.09446520866
|
|
0.82173852414 2.10738025945
|
|
0.83175972565 2.11653337748
|
|
0.84178092717 2.12194602664
|
|
0.85180212868 2.12363047035
|
|
0.86182333020 2.12159257970
|
|
0.87184453171 2.11583464350
|
|
0.88186573322 2.10635811819
|
|
0.89188693474 2.09316630667
|
|
0.90190813625 2.07626690732
|
|
0.91192933777 2.05567442173
|
|
0.92195053928 2.03141238494
|
|
0.93197174079 2.00351539652
|
|
0.94199294231 1.97203092834
|
|
0.95201414382 1.93702088353
|
|
0.96203534534 1.89856290826
|
|
0.97205654685 1.85675142522
|
|
0.98207774836 1.81169839103
|
|
0.99209894988 1.76353377259
|
|
1.00212015139 1.71240573398
|
|
1.01214135291 1.65848054608
|
|
1.02216255442 1.60194221664
|
|
1.03218375593 1.54299184871
|
|
1.04220495745 1.48184675187
|
|
1.05222615896 1.41873930491
|
|
1.06224736047 1.35391559829
|
|
1.07226856199 1.28763387401
|
|
1.08228976350 1.22016278457
|
|
1.09231096502 1.15177949320
|
|
1.10233216653 1.08276764473
|
|
1.11235336804 1.01341523288
|
|
1.12237456956 0.94401238928
|
|
1.13239577107 0.87484912540
|
|
1.14241697259 0.80621305237
|
|
1.15243817410 0.73838711023
|
|
1.16245937561 0.67164733171
|
|
1.17248057713 0.60626067081
|
|
1.18250177864 0.54248291221
|
|
1.19252298016 0.48055670054
|
|
1.20254418167 0.42070970010
|
|
1.21256538318 0.36315290649
|
|
1.22258658470 0.30807913592
|
|
1.23260778621 0.25566170190
|
|
1.24262898772 0.20605329225
|
|
1.25265018924 0.15938506159
|
|
1.26267139075 0.11576594569
|
|
1.27269259227 0.07528220065
|
|
1.28271379378 0.03799717197
|
|
1.29273499529 0.00395130322
|
|
1.30275619681 -0.02683767434
|
|
1.31277739832 -0.05437412499
|
|
1.32279859984 -0.07868451548
|
|
1.33281980135 -0.09981787555
|
|
1.34284100286 -0.11784552128
|
|
1.35286220438 -0.13286027221
|
|
1.36288340589 -0.14497438535
|
|
1.37290460741 -0.15431811375
|
|
1.38292580892 -0.16103783998
|
|
1.39294701043 -0.16529418932
|
|
1.40296821195 -0.16726006445
|
|
1.41298941346 -0.16711859813
|
|
1.42301061498 -0.16506109450
|
|
1.43303181649 -0.16128494518
|
|
1.44305301800 -0.15599154046
|
|
1.45307421952 -0.14938423648
|
|
1.46309542103 -0.14166632759
|
|
1.47311662254 -0.13303912433
|
|
1.48313782406 -0.12370008454
|
|
1.49315902557 -0.11384105645
|
|
1.50318022709 -0.10364664174
|
|
1.51320142860 -0.09329266606
|
|
1.52322263011 -0.08294482153
|
|
1.53324383163 -0.07275742432
|
|
1.54326503314 -0.06287236434
|
|
1.55328623466 -0.05341819401
|
|
1.56330743617 -0.04450940586
|
|
1.57332863768 -0.03624587039
|
|
1.58334983920 -0.02871245664
|
|
1.59337104071 -0.02197881613
|
|
1.60339224223 -0.01609934810
|
|
1.61341344374 -0.01111331146
|
|
1.62343464525 -0.00704512174
|
|
1.63345584677 -0.00389539062
|
|
1.64347704828 -0.00168743367
|
|
1.65349824980 -0.00041865263
|
|
1.66351945131 0.00005164731
|
|
1.67354065282 0.00006320331
|
|
1.68356185434 0.00000000000
|
|
# Vna:_______________
|
|
813 0.01001153565 8.12936695060 # npts, delta, cutoff
|
|
0.00000000000 -7.91307368905
|
|
0.01001153565 -7.91237478597
|
|
0.02002307131 -7.91027706351
|
|
0.03003460696 -7.90678073454
|
|
0.04004614261 -7.90188588982
|
|
0.05005767827 -7.89559259674
|
|
0.06006921392 -7.88790094215
|
|
0.07008074957 -7.87881104587
|
|
0.08009228523 -7.86832307177
|
|
0.09010382088 -7.85643724089
|
|
0.10011535653 -7.84315384539
|
|
0.11012689219 -7.82847326511
|
|
0.12013842784 -7.81239598641
|
|
0.13014996349 -7.79492262302
|
|
0.14016149915 -7.77605393960
|
|
0.15017303480 -7.75579087794
|
|
0.16018457046 -7.73413458533
|
|
0.17019610611 -7.71108644656
|
|
0.18020764176 -7.68664811723
|
|
0.19021917742 -7.66082156174
|
|
0.20023071307 -7.63360909209
|
|
0.21024224872 -7.60501341128
|
|
0.22025378438 -7.57503765850
|
|
0.23026532003 -7.54368545683
|
|
0.24027685568 -7.51096096440
|
|
0.25028839134 -7.47686892684
|
|
0.26029992699 -7.44141473259
|
|
0.27031146264 -7.40460446984
|
|
0.28032299830 -7.36644498468
|
|
0.29033453395 -7.32694394082
|
|
0.30034606960 -7.28610987934
|
|
0.31035760526 -7.24395227907
|
|
0.32036914091 -7.20048161591
|
|
0.33038067656 -7.15570942158
|
|
0.34039221222 -7.10964834000
|
|
0.35040374787 -7.06231218144
|
|
0.36041528352 -7.01371597379
|
|
0.37042681918 -6.96387600884
|
|
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7.75894013142 0.00000028098
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|
7.76895166708 0.00000031698
|
|
7.77896320273 0.00000034993
|
|
7.78897473838 0.00000038001
|
|
7.79898627404 0.00000040738
|
|
7.80899780969 0.00000043221
|
|
7.81900934534 0.00000045467
|
|
7.82902088100 0.00000047491
|
|
7.83903241665 0.00000049308
|
|
7.84904395230 0.00000050932
|
|
7.85905548796 0.00000052376
|
|
7.86906702361 0.00000053654
|
|
7.87907855926 0.00000054778
|
|
7.88909009492 0.00000055761
|
|
7.89910163057 0.00000056615
|
|
7.90911316622 0.00000057350
|
|
7.91912470188 0.00000057976
|
|
7.92913623753 0.00000058504
|
|
7.93914777318 0.00000058944
|
|
7.94915930884 0.00000059305
|
|
7.95917084449 0.00000059594
|
|
7.96918238014 0.00000059819
|
|
7.97919391580 0.00000059989
|
|
7.98920545145 0.00000060109
|
|
7.99921698710 0.00000060187
|
|
8.00922852276 0.00000060228
|
|
8.01924005841 0.00000060237
|
|
8.02925159407 0.00000060220
|
|
8.03926312972 0.00000060182
|
|
8.04927466537 0.00000060128
|
|
8.05928620103 0.00000060059
|
|
8.06929773668 0.00000059978
|
|
8.07930927233 0.00000059890
|
|
8.08932080799 0.00000059795
|
|
8.09933234364 0.00000059696
|
|
8.10934387929 0.00000059594
|
|
8.11935541495 0.00000059491
|
|
8.12936695060 0.00000000000
|
|
# Vlocal:_______________________
|
|
813 0.01001153565 8.12936695060 # npts, delta, cutoff
|
|
0.00000000000 -19.09650055933
|
|
0.01001153565 -19.09576811257
|
|
0.02002307131 -19.09356922344
|
|
0.03003460696 -19.08990249980
|
|
0.04004614261 -19.08476536204
|
|
0.05005767827 -19.07815414897
|
|
0.06006921392 -19.07006417048
|
|
0.07008074957 -19.06048973379
|
|
0.08009228523 -19.04942417000
|
|
0.09010382088 -19.03685986548
|
|
0.10011535653 -19.02278829686
|
|
0.11012689219 -19.00720007130
|
|
0.12013842784 -18.99008497181
|
|
0.13014996349 -18.97143200722
|
|
0.14016149915 -18.95122946750
|
|
0.15017303480 -18.92946498426
|
|
0.16018457046 -18.90612559603
|
|
0.17019610611 -18.88119781960
|
|
0.18020764176 -18.85466772514
|
|
0.19021917742 -18.82652101828
|
|
0.20023071307 -18.79674312536
|
|
0.21024224872 -18.76531928545
|
|
0.22025378438 -18.73223464623
|
|
0.23026532003 -18.69747436442
|
|
0.24027685568 -18.66102371158
|
|
0.25028839134 -18.62286818289
|
|
0.26029992699 -18.58299361051
|
|
0.27031146264 -18.54138628008
|
|
0.28032299830 -18.49803304967
|
|
0.29033453395 -18.45292147160
|
|
0.30034606960 -18.40603991521
|
|
0.31035760526 -18.35737769113
|
|
0.32036914091 -18.30692517509
|
|
0.33038067656 -18.25467393160
|
|
0.34039221222 -18.20061683537
|
|
0.35040374787 -18.14474819063
|
|
0.36041528352 -18.08706384708
|
|
0.37042681918 -18.02756131059
|
|
0.38043835483 -17.96623984932
|
|
0.39044989048 -17.90310059282
|
|
0.40046142614 -17.83814662371
|
|
0.41047296179 -17.77138306176
|
|
0.42048449744 -17.70281713823
|
|
0.43049603310 -17.63245826052
|
|
0.44050756875 -17.56031806673
|
|
0.45051910441 -17.48641046905
|
|
0.46053064006 -17.41075168587
|
|
0.47054217571 -17.33336026262
|
|
0.48055371137 -17.25425708038
|
|
0.49056524702 -17.17346535344
|
|
0.50057678267 -17.09101061526
|
|
0.51058831833 -17.00692069354
|
|
0.52059985398 -16.92122567380
|
|
0.53061138963 -16.83395785417
|
|
0.54062292529 -16.74515168925
|
|
0.55063446094 -16.65484372643
|
|
0.56064599659 -16.56307253371
|
|
0.57065753225 -16.46987861989
|
|
0.58066906790 -16.37530434973
|
|
0.59068060355 -16.27939385243
|
|
0.60069213921 -16.18219292633
|
|
0.61070367486 -16.08374893946
|
|
0.62071521051 -15.98411072778
|
|
0.63072674617 -15.88332849023
|
|
0.64073828182 -15.78145368338
|
|
0.65074981747 -15.67853891459
|
|
0.66076135313 -15.57463783523
|
|
0.67077288878 -15.46980503383
|
|
0.68078442443 -15.36409593039
|
|
0.69079596009 -15.25756667130
|
|
0.70080749574 -15.15027402618
|
|
0.71081903139 -15.04227528565
|
|
0.72083056705 -14.93362816165
|
|
0.73084210270 -14.82439068972
|
|
0.74085363836 -14.71462113292
|
|
0.75086517401 -14.60437788832
|
|
0.76087670966 -14.49371939608
|
|
0.77088824532 -14.38270405053
|
|
0.78089978097 -14.27139011310
|
|
0.79091131662 -14.15983562885
|
|
0.80092285228 -14.04809834407
|
|
0.81093438793 -13.93623562676
|
|
0.82094592358 -13.82430438923
|
|
0.83095745924 -13.71236101321
|
|
0.84096899489 -13.60046127636
|
|
0.85098053054 -13.48866028215
|
|
0.86099206620 -13.37701239038
|
|
0.87100360185 -13.26557115130
|
|
0.88101513750 -13.15438924058
|
|
0.89102667316 -13.04351839706
|
|
0.90103820881 -12.93300936215
|
|
0.91104974446 -12.82291182126
|
|
0.92106128012 -12.71327434764
|
|
0.93107281577 -12.60414434749
|
|
0.94108435142 -12.49556800745
|
|
0.95109588708 -12.38759024439
|
|
0.96110742273 -12.28025465636
|
|
0.97111895838 -12.17360347605
|
|
0.98113049404 -12.06767752583
|
|
0.99114202969 -11.96251617527
|
|
1.00115356534 -11.85815729988
|
|
1.01116510100 -11.75463724208
|
|
1.02117663665 -11.65199077416
|
|
1.03118817231 -11.55025106246
|
|
1.04119970796 -11.44944963427
|
|
1.05121124361 -11.34961634546
|
|
1.06122277927 -11.25077935060
|
|
1.07123431492 -11.15296507436
|
|
1.08124585057 -11.05619818412
|
|
1.09125738623 -10.96050156485
|
|
1.10126892188 -10.86589629464
|
|
1.11128045753 -10.77240162180
|
|
1.12129199319 -10.68003494318
|
|
1.13130352884 -10.58881178344
|
|
1.14131506449 -10.49874577511
|
|
1.15132660015 -10.40984863967
|
|
1.16133813580 -10.32213016921
|
|
1.17134967145 -10.23559820811
|
|
1.18136120711 -10.15025863582
|
|
1.19137274276 -10.06611534917
|
|
1.20138427841 -9.98317024466
|
|
1.21139581407 -9.90142320093
|
|
1.22140734972 -9.82087206043
|
|
1.23141888537 -9.74151261071
|
|
1.24143042103 -9.66333856505
|
|
1.25144195668 -9.58634154202
|
|
1.26145349233 -9.51051104401
|
|
1.27146502799 -9.43583443458
|
|
1.28147656364 -9.36229691576
|
|
1.29148809929 -9.28988149924
|
|
1.30149963495 -9.21856900315
|
|
1.31151117060 -9.14833788678
|
|
1.32152270626 -9.07916468037
|
|
1.33153424191 -9.01102544116
|
|
1.34154577756 -8.94389657839
|
|
1.35155731322 -8.87775561341
|
|
1.36156884887 -8.81258063703
|
|
1.37158038452 -8.74835047238
|
|
1.38159192018 -8.68504460769
|
|
1.39160345583 -8.62264315448
|
|
1.40161499148 -8.56112681231
|
|
1.41162652714 -8.50047686525
|
|
1.42163806279 -8.44067515348
|
|
1.43164959844 -8.38170405352
|
|
1.44166113410 -8.32354645862
|
|
1.45167266975 -8.26618575928
|
|
1.46168420540 -8.20960582409
|
|
1.47169574106 -8.15379098141
|
|
1.48170727671 -8.09872600140
|
|
1.49171881236 -8.04439607842
|
|
1.50173034802 -7.99078681392
|
|
1.51174188367 -7.93788420005
|
|
1.52175341932 -7.88567460371
|
|
1.53176495498 -7.83414475086
|
|
1.54177649063 -7.78328171162
|
|
1.55178802628 -7.73307288571
|
|
1.56179956194 -7.68350598863
|
|
1.57181109759 -7.63456903835
|
|
1.58182263324 -7.58625034231
|
|
1.59183416890 -7.53853848507
|
|
1.60184570455 -7.49142231676
|
|
1.61185724021 -7.44489094192
|
|
1.62186877586 -7.39893370884
|
|
1.63188031151 -7.35354019975
|
|
1.64189184717 -7.30870022052
|
|
1.65190338282 -7.26440379340
|
|
1.66191491847 -7.22064114736
|
|
1.67192645413 -7.17740271533
|
|
1.68193798978 -7.13467913655
|
|
1.69194952543 -7.09246125478
|
|
1.70196106109 -7.05074013428
|
|
1.71197259674 -7.00950705434
|
|
1.72198413239 -6.96875349210
|
|
1.73199566805 -6.92847112092
|
|
1.74200720370 -6.88865180603
|
|
1.75201873935 -6.84928759887
|
|
1.76203027501 -6.81037073197
|
|
1.77204181066 -6.77189361406
|
|
1.78205334631 -6.73384882531
|
|
1.79206488197 -6.69622911263
|
|
1.80207641762 -6.65902738520
|
|
1.81208795327 -6.62223671005
|
|
1.82209948893 -6.58585030774
|
|
1.83211102458 -6.54986154817
|
|
1.84212256023 -6.51426394652
|
|
1.85213409589 -6.47905115931
|
|
1.86214563154 -6.44421698045
|
|
1.87215716719 -6.40975533751
|
|
1.88216870285 -6.37566028802
|
|
1.89218023850 -6.34192601597
|
|
1.90219177416 -6.30854682837
|
|
1.91220330981 -6.27551715178
|
|
1.92221484546 -6.24283152910
|
|
1.93222638112 -6.21048461645
|
|
1.94223791677 -6.17847118014
|
|
1.95224945242 -6.14678609370
|
|
1.96226098808 -6.11542433510
|
|
1.97227252373 -6.08438098395
|
|
1.98228405938 -6.05365121884
|
|
1.99229559504 -6.02323031477
|
|
2.00230713069 -5.99311364075
|
|
2.01231866634 -5.96329665749
|
|
2.02233020200 -5.93377491504
|
|
2.03234173765 -5.90454405066
|
|
2.04235327330 -5.87559978660
|
|
2.05236480896 -5.84693792814
|
|
2.06237634461 -5.81855436156
|
|
2.07238788026 -5.79044505225
|
|
2.08239941592 -5.76260604293
|
|
2.09241095157 -5.73503345179
|
|
2.10242248722 -5.70772347078
|
|
2.11243402288 -5.68067236396
|
|
2.12244555853 -5.65387646578
|
|
2.13245709418 -5.62733217957
|
|
2.14246862984 -5.60103597593
|
|
2.15248016549 -5.57498439127
|
|
2.16249170114 -5.54917402633
|
|
2.17250323680 -5.52360154469
|
|
2.18251477245 -5.49826367136
|
|
2.19252630811 -5.47315719143
|
|
2.20253784376 -5.44827894870
|
|
2.21254937941 -5.42362584424
|
|
2.22256091507 -5.39919483527
|
|
2.23257245072 -5.37498293420
|
|
2.24258398637 -5.35098720734
|
|
2.25259552203 -5.32720477347
|
|
2.26260705768 -5.30363280365
|
|
2.27261859333 -5.28026851937
|
|
2.28263012899 -5.25710919014
|
|
2.29264166464 -5.23415213077
|
|
2.30265320029 -5.21139470175
|
|
2.31266473595 -5.18883431015
|
|
2.32267627160 -5.16646840823
|
|
2.33268780725 -5.14429449210
|
|
2.34269934291 -5.12231010022
|
|
2.35271087856 -5.10051281306
|
|
2.36272241421 -5.07890025215
|
|
2.37273394987 -5.05747007911
|
|
2.38274548552 -5.03621999489
|
|
2.39275702117 -5.01514773891
|
|
2.40276855683 -4.99425108826
|
|
2.41278009248 -4.97352785695
|
|
2.42279162813 -4.95297589510
|
|
2.43280316379 -4.93259308823
|
|
2.44281469944 -4.91237735654
|
|
2.45282623509 -4.89232665416
|
|
2.46283777075 -4.87243896851
|
|
2.47284930640 -4.85271231956
|
|
2.48286084206 -4.83314475926
|
|
2.49287237771 -4.81373437082
|
|
2.50288391336 -4.79447926812
|
|
2.51289544902 -4.77537759512
|
|
2.52290698467 -4.75642752526
|
|
2.53291852032 -4.73762726086
|
|
2.54293005598 -4.71897503253
|
|
2.55294159163 -4.70046909861
|
|
2.56295312728 -4.68210774464
|
|
2.57296466294 -4.66388928290
|
|
2.58297619859 -4.64581205180
|
|
2.59298773424 -4.62787441545
|
|
2.60299926990 -4.61007476312
|
|
2.61301080555 -4.59241150874
|
|
2.62302234120 -4.57488309047
|
|
2.63303387686 -4.55748797022
|
|
2.64304541251 -4.54022463322
|
|
2.65305694816 -4.52309158754
|
|
2.66306848382 -4.50608736369
|
|
2.67308001947 -4.48921051422
|
|
2.68309155512 -4.47245961324
|
|
2.69310309078 -4.45583325609
|
|
2.70311462643 -4.43933005892
|
|
2.71312616208 -4.42294865832
|
|
2.72313769774 -4.40668771092
|
|
2.73314923339 -4.39054589304
|
|
2.74316076904 -4.37452190030
|
|
2.75317230470 -4.35861444729
|
|
2.76318384035 -4.34282226727
|
|
2.77319537601 -4.32714411175
|
|
2.78320691166 -4.31157875024
|
|
2.79321844731 -4.29612496988
|
|
2.80322998297 -4.28078157512
|
|
2.81324151862 -4.26554738744
|
|
2.82325305427 -4.25042124504
|
|
2.83326458993 -4.23540200254
|
|
2.84327612558 -4.22048853069
|
|
2.85328766123 -4.20567971609
|
|
2.86329919689 -4.19097446092
|
|
2.87331073254 -4.17637168266
|
|
2.88332226819 -4.16187031382
|
|
2.89333380385 -4.14746930168
|
|
2.90334533950 -4.13316760804
|
|
2.91335687515 -4.11896420899
|
|
2.92336841081 -4.10485809461
|
|
2.93337994646 -4.09084826880
|
|
2.94339148211 -4.07693374901
|
|
2.95340301777 -4.06311356603
|
|
2.96341455342 -4.04938676372
|
|
2.97342608907 -4.03575239882
|
|
2.98343762473 -4.02220954074
|
|
2.99344916038 -4.00875727128
|
|
3.00346069603 -3.99539468458
|
|
3.01347223169 -3.98212088675
|
|
3.02348376734 -3.96893499580
|
|
3.03349530299 -3.95583614134
|
|
3.04350683865 -3.94282346445
|
|
3.05351837430 -3.92989611745
|
|
3.06352990996 -3.91705326376
|
|
3.07354144561 -3.90429407768
|
|
3.08355298126 -3.89161774427
|
|
3.09356451692 -3.87902345911
|
|
3.10357605257 -3.86651042817
|
|
3.11358758822 -3.85407786764
|
|
3.12359912388 -3.84172500375
|
|
3.13361065953 -3.82945107264
|
|
3.14362219518 -3.81725532014
|
|
3.15363373084 -3.80513700170
|
|
3.16364526649 -3.79309538217
|
|
3.17365680214 -3.78112973567
|
|
3.18366833780 -3.76923934546
|
|
3.19367987345 -3.75742350379
|
|
3.20369140910 -3.74568151176
|
|
3.21370294476 -3.73401267918
|
|
3.22371448041 -3.72241632443
|
|
3.23372601606 -3.71089177433
|
|
3.24373755172 -3.69943836400
|
|
3.25374908737 -3.68805543678
|
|
3.26376062302 -3.67674234402
|
|
3.27377215868 -3.66549844504
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6.92798267219 -1.73210525851
|
|
6.93799420784 -1.72960582763
|
|
6.94800574349 -1.72711359973
|
|
6.95801727915 -1.72462854371
|
|
6.96802881480 -1.72215062867
|
|
6.97804035045 -1.71967982386
|
|
6.98805188611 -1.71721609872
|
|
6.99806342176 -1.71475942288
|
|
7.00807495741 -1.71230976612
|
|
7.01808649307 -1.70986709841
|
|
7.02809802872 -1.70743138986
|
|
7.03810956437 -1.70500261080
|
|
7.04812110003 -1.70258073168
|
|
7.05813263568 -1.70016572316
|
|
7.06814417133 -1.69775755603
|
|
7.07815570699 -1.69535620126
|
|
7.08816724264 -1.69296162999
|
|
7.09817877829 -1.69057381351
|
|
7.10819031395 -1.68819272329
|
|
7.11820184960 -1.68581833094
|
|
7.12821338525 -1.68345060823
|
|
7.13822492091 -1.68108952711
|
|
7.14823645656 -1.67873505967
|
|
7.15824799222 -1.67638717816
|
|
7.16825952787 -1.67404585498
|
|
7.17827106352 -1.67171106270
|
|
7.18828259918 -1.66938277402
|
|
7.19829413483 -1.66706096182
|
|
7.20830567048 -1.66474559911
|
|
7.21831720614 -1.66243665905
|
|
7.22832874179 -1.66013411496
|
|
7.23834027744 -1.65783794029
|
|
7.24835181310 -1.65554810866
|
|
7.25836334875 -1.65326459381
|
|
7.26837488440 -1.65098736965
|
|
7.27838642006 -1.64871641021
|
|
7.28839795571 -1.64645168967
|
|
7.29840949136 -1.64419318237
|
|
7.30842102702 -1.64194086276
|
|
7.31843256267 -1.63969470546
|
|
7.32844409832 -1.63745468520
|
|
7.33845563398 -1.63522077687
|
|
7.34846716963 -1.63299295549
|
|
7.35847870528 -1.63077119621
|
|
7.36849024094 -1.62855547433
|
|
7.37850177659 -1.62634576527
|
|
7.38851331224 -1.62414204458
|
|
7.39852484790 -1.62194428797
|
|
7.40853638355 -1.61975247125
|
|
7.41854791920 -1.61756657037
|
|
7.42855945486 -1.61538656141
|
|
7.43857099051 -1.61321242058
|
|
7.44858252617 -1.61104412423
|
|
7.45859406182 -1.60888164882
|
|
7.46860559747 -1.60672497093
|
|
7.47861713313 -1.60457406729
|
|
7.48862866878 -1.60242891474
|
|
7.49864020443 -1.60028949023
|
|
7.50865174009 -1.59815577087
|
|
7.51866327574 -1.59602773385
|
|
7.52867481139 -1.59390535651
|
|
7.53868634705 -1.59178861631
|
|
7.54869788270 -1.58967749080
|
|
7.55870941835 -1.58757195769
|
|
7.56872095401 -1.58547199477
|
|
7.57873248966 -1.58337757998
|
|
7.58874402531 -1.58128869136
|
|
7.59875556097 -1.57920530705
|
|
7.60876709662 -1.57712740535
|
|
7.61877863227 -1.57505496462
|
|
7.62879016793 -1.57298796338
|
|
7.63880170358 -1.57092638024
|
|
7.64881323923 -1.56887019391
|
|
7.65882477489 -1.56681938325
|
|
7.66883631054 -1.56477392719
|
|
7.67884784619 -1.56273380479
|
|
7.68885938185 -1.56069899522
|
|
7.69887091750 -1.55866947775
|
|
7.70888245315 -1.55664523176
|
|
7.71889398881 -1.55462623674
|
|
7.72890552446 -1.55261247228
|
|
7.73891706012 -1.55060391808
|
|
7.74892859577 -1.54860055395
|
|
7.75894013142 -1.54660235979
|
|
7.76895166708 -1.54460931562
|
|
7.77896320273 -1.54262140156
|
|
7.78897473838 -1.54063859781
|
|
7.79898627404 -1.53866088471
|
|
7.80899780969 -1.53668824268
|
|
7.81900934534 -1.53472065223
|
|
7.82902088100 -1.53275809398
|
|
7.83903241665 -1.53080054866
|
|
7.84904395230 -1.52884799709
|
|
7.85905548796 -1.52690042018
|
|
7.86906702361 -1.52495779894
|
|
7.87907855926 -1.52302011448
|
|
7.88909009492 -1.52108734801
|
|
7.89910163057 -1.51915948083
|
|
7.90911316622 -1.51723649432
|
|
7.91912470188 -1.51531836999
|
|
7.92913623753 -1.51340508942
|
|
7.93914777318 -1.51149663427
|
|
7.94915930884 -1.50959298631
|
|
7.95917084449 -1.50769412741
|
|
7.96918238014 -1.50580003951
|
|
7.97919391580 -1.50391070466
|
|
7.98920545145 -1.50202610499
|
|
7.99921698710 -1.50014622273
|
|
8.00922852276 -1.49827104017
|
|
8.01924005841 -1.49640053972
|
|
8.02925159407 -1.49453470387
|
|
8.03926312972 -1.49267351518
|
|
8.04927466537 -1.49081695633
|
|
8.05928620103 -1.48896501005
|
|
8.06929773668 -1.48711765918
|
|
8.07930927233 -1.48527488663
|
|
8.08932080799 -1.48343667541
|
|
8.09933234364 -1.48160300859
|
|
8.10934387929 -1.47977386936
|
|
8.11935541495 -1.47794924095
|
|
8.12936695060 -1.47612970025
|
|
# Core:__________________________
|
|
225 0.01000721796 2.24161682243 # npts, delta, cutoff
|
|
0.00000000000 3.28828926164
|
|
0.01000721796 3.28643981642
|
|
0.02001443591 3.28089732828
|
|
0.03002165387 3.27167929559
|
|
0.04002887183 3.25881478736
|
|
0.05003608979 3.24234430050
|
|
0.06004330774 3.22231955905
|
|
0.07005052570 3.19880325932
|
|
0.08005774366 3.17186876479
|
|
0.09006496162 3.14159974507
|
|
0.10007217957 3.10808976902
|
|
0.11007939753 3.07144185224
|
|
0.12008661549 3.03176795921
|
|
0.13009383344 2.98918846776
|
|
0.14010105140 2.94383159352
|
|
0.15010826936 2.89583278296
|
|
0.16011548732 2.84533407998
|
|
0.17012270527 2.79248345946
|
|
0.18012992323 2.73743415041
|
|
0.19013714119 2.68034393105
|
|
0.20014435915 2.62137441841
|
|
0.21015157710 2.56069034698
|
|
0.22015879506 2.49845884122
|
|
0.23016601302 2.43484869250
|
|
0.24017323097 2.37002963456
|
|
0.25018044893 2.30417163217
|
|
0.26018766689 2.23744417929
|
|
0.27019488485 2.17001561381
|
|
0.28020210280 2.10205244940
|
|
0.29020932076 2.03371873779
|
|
0.30021653872 1.96517544813
|
|
0.31022375668 1.89657988358
|
|
0.32023097463 1.82808512406
|
|
0.33023819259 1.75983950898
|
|
0.34024541055 1.69198615054
|
|
0.35025262850 1.62466249409
|
|
0.36025984646 1.55799990997
|
|
0.37026706442 1.49212333314
|
|
0.38027428238 1.42715094479
|
|
0.39028150033 1.36319389295
|
|
0.40028871829 1.30035606438
|
|
0.41029593625 1.23873389263
|
|
0.42030315420 1.17841621732
|
|
0.43031037216 1.11948417712
|
|
0.44031759012 1.06201115684
|
|
0.45032480808 1.00606276702
|
|
0.46033202603 0.95169686509
|
|
0.47033924399 0.89896362092
|
|
0.48034646195 0.84790561204
|
|
0.49035367991 0.79855795860
|
|
0.50036089786 0.75094848956
|
|
0.51036811582 0.70509794064
|
|
0.52037533378 0.66102017986
|
|
0.53038255173 0.61872245966
|
|
0.54038976969 0.57820569256
|
|
0.55039698765 0.53946474742
|
|
0.56040420561 0.50248876407
|
|
0.57041142356 0.46726148368
|
|
0.58041864152 0.43376159181
|
|
0.59042585948 0.40196307167
|
|
0.60043307744 0.37183556535
|
|
0.61044029539 0.34334474008
|
|
0.62044751335 0.31645265665
|
|
0.63045473131 0.29111813876
|
|
0.64046194926 0.26729713980
|
|
0.65046916722 0.24494310587
|
|
0.66047638518 0.22400733216
|
|
0.67048360314 0.20443931133
|
|
0.68049082109 0.18618707225
|
|
0.69049803905 0.16919750678
|
|
0.70050525701 0.15341668431
|
|
0.71051247497 0.13879015155
|
|
0.72051969292 0.12526321717
|
|
0.73052691088 0.11278122044
|
|
0.74053412884 0.10128978277
|
|
0.75054134679 0.09073504143
|
|
0.76054856475 0.08106386569
|
|
0.77055578271 0.07222405425
|
|
0.78056300067 0.06416451404
|
|
0.79057021862 0.05683542105
|
|
0.80057743658 0.05018836235
|
|
0.81058465454 0.04417646019
|
|
0.82059187250 0.03875447827
|
|
0.83059909045 0.03387891084
|
|
0.84060630841 0.02950805510
|
|
0.85061352637 0.02560206751
|
|
0.86062074432 0.02212300499
|
|
0.87062796228 0.01903485149
|
|
0.88063518024 0.01630353109
|
|
0.89064239820 0.01389690835
|
|
0.90064961615 0.01178477695
|
|
0.91065683411 0.00993883752
|
|
0.92066405207 0.00833266569
|
|
0.93067127003 0.00694167137
|
|
0.94067848798 0.00574305012
|
|
0.95068570594 0.00471572779
|
|
0.96069292390 0.00384029911
|
|
0.97070014185 0.00309896151
|
|
0.98070735981 0.00247544466
|
|
0.99071457777 0.00195493700
|
|
1.00072179573 0.00152400970
|
|
1.01072901368 0.00117053915
|
|
1.02073623164 0.00088362846
|
|
1.03074344960 0.00065352874
|
|
1.04075066755 0.00047156081
|
|
1.05075788551 0.00033003785
|
|
1.06076510347 0.00022218943
|
|
1.07077232143 0.00014208759
|
|
1.08077953938 0.00008457501
|
|
1.09078675734 0.00004519602
|
|
1.10079397530 0.00002013035
|
|
1.11080119326 0.00000613016
|
|
1.12080841121 0.00000046028
|
|
1.13081562917 0.00000084201
|
|
1.14082284713 0.00000540044
|
|
1.15083006508 0.00001261534
|
|
1.16083728304 0.00002127573
|
|
1.17084450100 0.00003043801
|
|
1.18085171896 0.00003938764
|
|
1.19085893691 0.00004760428
|
|
1.20086615487 0.00005473029
|
|
1.21087337283 0.00006054250
|
|
1.22088059079 0.00006492697
|
|
1.23088780874 0.00006785674
|
|
1.24089502670 0.00006937242
|
|
1.25090224466 0.00006956516
|
|
1.26090946261 0.00006856220
|
|
1.27091668057 0.00006651455
|
|
1.28092389853 0.00006358673
|
|
1.29093111649 0.00005994822
|
|
1.30093833444 0.00005576679
|
|
1.31094555240 0.00005120309
|
|
1.32095277036 0.00004640664
|
|
1.33095998832 0.00004151298
|
|
1.34096720627 0.00003664173
|
|
1.35097442423 0.00003189552
|
|
1.36098164219 0.00002735966
|
|
1.37098886014 0.00002310232
|
|
1.38099607810 0.00001917522
|
|
1.39100329606 0.00001561467
|
|
1.40101051402 0.00001244281
|
|
1.41101773197 0.00000966920
|
|
1.42102494993 0.00000729229
|
|
1.43103216789 0.00000530116
|
|
1.44103938585 0.00000367712
|
|
1.45104660380 0.00000239530
|
|
1.46105382176 0.00000142622
|
|
1.47106103972 0.00000073718
|
|
1.48106825767 0.00000029353
|
|
1.49107547563 0.00000005987
|
|
1.50108269359 0.00000000103
|
|
1.51108991155 0.00000008290
|
|
1.52109712950 0.00000027318
|
|
1.53110434746 0.00000054193
|
|
1.54111156542 0.00000086195
|
|
1.55111878338 0.00000120912
|
|
1.56112600133 0.00000156255
|
|
1.57113321929 0.00000190462
|
|
1.58114043725 0.00000222101
|
|
1.59114765520 0.00000250057
|
|
1.60115487316 0.00000273511
|
|
1.61116209112 0.00000291926
|
|
1.62116930908 0.00000305011
|
|
1.63117652703 0.00000312701
|
|
1.64118374499 0.00000315120
|
|
1.65119096295 0.00000312553
|
|
1.66119818090 0.00000305412
|
|
1.67120539886 0.00000294209
|
|
1.68121261682 0.00000279525
|
|
1.69121983478 0.00000261982
|
|
1.70122705273 0.00000242225
|
|
1.71123427069 0.00000220891
|
|
1.72124148865 0.00000198601
|
|
1.73124870661 0.00000175935
|
|
1.74125592456 0.00000153426
|
|
1.75126314252 0.00000131549
|
|
1.76127036048 0.00000110713
|
|
1.77127757843 0.00000091256
|
|
1.78128479639 0.00000073449
|
|
1.79129201435 0.00000057490
|
|
1.80129923231 0.00000043509
|
|
1.81130645026 0.00000031574
|
|
1.82131366822 0.00000021691
|
|
1.83132088618 0.00000013817
|
|
1.84132810414 0.00000007861
|
|
1.85133532209 0.00000003695
|
|
1.86134254005 0.00000001159
|
|
1.87134975801 0.00000000073
|
|
1.88135697596 0.00000000238
|
|
1.89136419392 0.00000001449
|
|
1.90137141188 0.00000003496
|
|
1.91137862984 0.00000006172
|
|
1.92138584779 0.00000009280
|
|
1.93139306575 0.00000012636
|
|
1.94140028371 0.00000016072
|
|
1.95140750167 0.00000019436
|
|
1.96141471962 0.00000022600
|
|
1.97142193758 0.00000025456
|
|
1.98142915554 0.00000027919
|
|
1.99143637349 0.00000029927
|
|
2.00144359145 0.00000031438
|
|
2.01145080941 0.00000032429
|
|
2.02145802737 0.00000032898
|
|
2.03146524532 0.00000032859
|
|
2.04147246328 0.00000032338
|
|
2.05147968124 0.00000031377
|
|
2.06148689920 0.00000030024
|
|
2.07149411715 0.00000028336
|
|
2.08150133511 0.00000026375
|
|
2.09150855307 0.00000024204
|
|
2.10151577102 0.00000021889
|
|
2.11152298898 0.00000019491
|
|
2.12153020694 0.00000017073
|
|
2.13153742490 0.00000014688
|
|
2.14154464285 0.00000012388
|
|
2.15155186081 0.00000010216
|
|
2.16155907877 0.00000008209
|
|
2.17156629673 0.00000006395
|
|
2.18157351468 0.00000004797
|
|
2.19158073264 0.00000003430
|
|
2.20158795060 0.00000002300
|
|
2.21159516855 0.00000001406
|
|
2.22160238651 0.00000000733
|
|
2.23160960447 0.00000000269
|
|
2.24161682243 0.00000000000
|
|
<pseudopotential_input_file>
|
|
# ATOM AND REFERENCE CONFIGURATION
|
|
# atsym z nc nv iexc psfile
|
|
Ti 22.00 3 4 -1012 upf
|
|
#
|
|
# n l f energy (Ha)
|
|
1 0 2.00
|
|
2 0 2.00
|
|
2 1 6.00
|
|
3 0 2.00
|
|
3 1 6.00
|
|
3 2 2.00
|
|
4 0 2.00
|
|
#
|
|
# PSEUDOPOTENTIAL AND OPTIMIZATION
|
|
# lmax
|
|
2
|
|
#
|
|
# l, rc, ep, ncon, nbas, qcut
|
|
0 1.35000 -2.28829 4 8 8.60000
|
|
1 1.30000 -1.42551 4 8 8.60000
|
|
2 1.65000 -0.16405 4 8 9.00000
|
|
#
|
|
# LOCAL POTENTIAL
|
|
# lloc, lpopt, rc(5), dvloc0
|
|
4 5 1.30000 0.00000
|
|
#
|
|
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
|
|
# l, nproj, debl
|
|
0 2 2.11947
|
|
1 2 2.00000
|
|
2 2 1.50000
|
|
#
|
|
# MODEL CORE CHARGE
|
|
# icmod, fcfact, rcfact
|
|
3 2.50000 1.40000
|
|
#
|
|
# LOG DERIVATIVE ANALYSIS
|
|
# epsh1, epsh2, depsh
|
|
-12.00 12.00 0.02
|
|
#
|
|
# OUTPUT GRID
|
|
# rlmax, drl
|
|
6.00 0.01
|
|
</pseudopotential_input_file>
|