----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.10 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, D. L. Poole, T. Győri, E. C. Mitchell, J. P. Pederson, and A. M. Wallace Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors https://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Monday, 26 January 2026 12:55PM Process ID: 718620 Host: cpn3221 PSIDATADIR: /home/henry710257/anaconda3/envs/psi4/share/psi4 Memory: 232.8 GiB Threads: 48 Addons: a̶d̶c̶c̶, a̶m̶b̶i̶t̶, b̶s̶e̶, c̶c̶t̶3̶, c̶f̶o̶u̶r̶, c̶h̶e̶m̶p̶s̶2̶, c̶p̶p̶e̶, d̶d̶x̶, d̶f̶t̶d̶3̶, d̶f̶t̶d̶4̶, dkh, ecpint, einsums, f̶o̶r̶t̶e̶, g̶a̶u̶x̶c̶, g̶c̶p̶, g̶d̶m̶a̶, g̶e̶o̶m̶e̶t̶r̶i̶c̶, g̶p̶u̶_̶d̶f̶c̶c̶, i̶n̶t̶e̶g̶r̶a̶t̶o̶r̶x̶x̶, i̶p̶i̶, l̶i̶b̶e̶f̶p̶, m̶d̶i̶, m̶p̶2̶d̶, m̶r̶c̶c̶, ooo, o̶p̶e̶n̶f̶e̶r̶m̶i̶o̶n̶p̶s̶i̶4̶, pcmsolver, p̶s̶i̶4̶f̶o̶c̶k̶c̶i̶, p̶s̶i̶x̶a̶s̶, r̶e̶s̶p̶, s̶i̶m̶i̶n̶t̶, s̶n̶s̶m̶p̶2̶, v̶2̶r̶d̶m̶_̶c̶a̶s̶s̶c̶f̶ ==> Input File <== -------------------------------------------------------------------------- memory 250000 MB molecule dimer { 1 1 C 80.86000061 21.77000046 60.06999969 C 79.69000244 21.14999962 59.77000427 C 79.26000214 23.09000015 60.70000076 N 80.54000092 22.98000145 60.59999847 H 81.80999756 21.28000069 60.00000000 H 79.61000061 20.15999985 59.36999893 H 78.68000031 24.03000069 60.94999695 N 78.73999786 21.98999786 60.18000031 C 77.37000275 21.57999992 59.97000122 H 77.41000366 20.46999931 59.95999908 H 76.79000092 21.97999954 60.83000183 C 76.81999969 21.94000053 58.61000061 H 77.36000061 21.38000107 57.80000305 H 75.80000305 21.52000046 58.53000259 C 81.51000214 23.98999977 61.03000259 H 81.59999847 24.82000160 60.26000214 H 81.27999878 24.54000092 62.02999878 H 82.52999878 23.54000092 61.04000092 C 76.69999695 23.34000015 58.16999817 H 77.76999664 23.68000031 58.15999985 H 76.09999847 23.95999908 58.92000198 C 75.98000336 23.34000015 56.77999878 H 76.30999756 22.50000000 56.17000198 H 74.88999939 23.22999954 56.86000061 H 76.00000000 24.28999901 56.16000366 -- 1 1 C 79.91999817 20.55999947 63.02999878 C 81.22000122 20.81000137 63.36000061 C 79.95999908 21.12999916 65.11000061 N 79.13999939 20.84000015 64.11000061 H 79.56999969 20.17999840 62.01000214 H 82.11999512 20.71000099 62.76000214 H 79.69000244 21.45000076 66.09000397 N 81.23000336 21.12999916 64.73000336 C 82.47000122 21.28000069 65.54000092 H 82.19000244 21.61999893 66.56999969 H 83.05000305 20.36999893 65.63999939 C 83.45999908 22.30999947 65.01000214 H 84.13000488 22.62000084 65.84999847 H 84.22000122 21.77000046 64.33000183 C 77.70999908 20.46999931 64.13999939 H 77.25999451 20.48999977 63.15000153 H 77.66999817 19.37000084 64.36000061 H 77.02999878 20.95999908 64.87999725 C 82.88000488 23.54999924 64.47000122 H 82.34999847 24.14999962 65.27999878 H 82.15999603 23.26999855 63.67000198 C 83.77999878 24.43000031 63.69999695 H 84.66999817 24.72999954 64.29000092 H 84.08000183 23.97000122 62.74000168 H 83.29000854 25.38000107 63.52000427 -- 0 1 @Rn 79.95536897 22.10982675 61.94362230 } set { Print 3 # will print information about the basis sets in the code } basis { assign aug-cc-pVTZ assign Rn mb-set } df_basis_scf { assign aug-cc-pVTZ-jkfit assign Rn mb-set-ri } df_basis_mp2 { assign aug-cc-pVTZ-ri assign Rn mb-set-ri } df_basis_sapt { assign aug-cc-pVTZ-ri assign Rn mb-set-ri } set { sapt_dft_functional PBE0 SAPT_DFT_GRAC_COMPUTE = SINGLE } set scf_type df set freeze_core True energy('sapt(dft)') -------------------------------------------------------------------------- Memory set to 232.831 GiB by Python driver. Scratch directory: /work/henry710257/scratch/ *** tstart() called on cpn3221 *** at Mon Jan 26 12:55:29 2026 --------------------------------------------------------- SAPT(DFT) Procedure by Daniel G. A. Smith --------------------------------------------------------- Warning! The default value of SAPT_DFT_EXCH_DISP_SCALE_SCHEME has changed from DISP to FIXED. Please be careful comparing results with earlier versions. ==> Algorithm <== SAPT DFT Functional PBE0 Monomer A GRAC Shift 0.000000 Monomer B GRAC Shift 0.000000 Delta HF True JK Algorithm DF Required computations: HF (Dimer) HF (Monomer A) HF (Monomer B) DFT (Monomer A) DFT (Monomer B) GRAC (Monomer A) Computing GRAC shift for Monomer A using SINGLE... ==> GRAC Monomer A Given Molecule: charge=1 mult=1 <== => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on cpn3221 *** at Mon Jan 26 12:55:29 2026 => Loading Basis Set <= Name: ANONYMOUSF3AA6F0A Role: ORBITAL Keyword: BASIS atoms 1-3, 9, 12, 15, 19, 22 entry C line 239 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 4, 8 entry N line 285 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25 entry H line 40 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 48 Threads, 238418 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.709516067658 -0.642159502565 -3.540674629519 12.000000000000 C -0.501460040929 -1.813791287719 -4.107583812211 12.000000000000 C -1.314042841793 1.852278397224 -2.350145148474 12.000000000000 N 1.104804293327 1.644410980068 -2.539122088492 14.003074004430 H 3.504750123178 -1.568124869403 -3.672954872486 1.007825032230 H -0.652641589164 -3.684619717285 -4.863484353531 1.007825032230 H -2.410087452758 3.628621975606 -1.877720816966 1.007825032230 N -2.296708515059 -0.226424668252 -3.332803584089 14.003074004430 C -4.885624066176 -1.001208486854 -3.729644350784 12.000000000000 H -4.810033301507 -3.098805638845 -3.748545656052 1.007825032230 H -5.981668677140 -0.245318754767 -2.104478730157 1.007825032230 C -5.924979217739 -0.320905928957 -6.299673034140 12.000000000000 H -4.904525371444 -1.379151538761 -7.830346584829 1.007825032230 H -7.852493516227 -1.114591033930 -6.450847382518 1.007825032230 C 2.937840940487 3.553031192040 -1.726532068874 12.000000000000 H 3.107909356483 5.121507334369 -3.181622035853 1.007825032230 H 2.503197582152 4.592382734227 0.163186856727 1.007825032230 H 4.865355238974 2.702656608769 -1.707637963462 1.007825032230 C -6.151751530644 2.324709928588 -7.131157140273 12.000000000000 H -4.129745162219 2.967217113600 -7.150051226787 1.007825032230 H -7.285584333535 3.496338104365 -5.713855346323 1.007825032230 C -7.512342227829 2.324709928588 -9.757875301926 12.000000000000 H -6.888743566840 0.737339699745 -10.910602191332 1.007825032230 H -9.572151206791 2.116838902055 -9.606693753691 1.007825032230 H -7.474554054800 4.119947593486 -10.929496277847 1.007825032230 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e Running in c1 symmetry. Rotational constants: A = 0.05599 B = 0.00988 C = 0.00932 [cm^-1] Rotational constants: A = 1678.60372 B = 296.17545 C = 279.36959 [MHz] Nuclear repulsion = 545.931771027168452 Charge = 1 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== -AO BASIS SET INFORMATION: Name = ANONYMOUSF3AA6F0A Blend = AUG-CC-PVTZ Total number of shells = 275 Number of primitives = 465 Number of AO = 925 Number of SO = 805 Maximum AM = 3 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 19s 6p 3d 2f // 5s 4p 3d 2f 2 C 19s 6p 3d 2f // 5s 4p 3d 2f 3 C 19s 6p 3d 2f // 5s 4p 3d 2f 4 N 19s 6p 3d 2f // 5s 4p 3d 2f 5 H 6s 3p 2d // 4s 3p 2d 6 H 6s 3p 2d // 4s 3p 2d 7 H 6s 3p 2d // 4s 3p 2d 8 N 19s 6p 3d 2f // 5s 4p 3d 2f 9 C 19s 6p 3d 2f // 5s 4p 3d 2f 10 H 6s 3p 2d // 4s 3p 2d 11 H 6s 3p 2d // 4s 3p 2d 12 C 19s 6p 3d 2f // 5s 4p 3d 2f 13 H 6s 3p 2d // 4s 3p 2d 14 H 6s 3p 2d // 4s 3p 2d 15 C 19s 6p 3d 2f // 5s 4p 3d 2f 16 H 6s 3p 2d // 4s 3p 2d 17 H 6s 3p 2d // 4s 3p 2d 18 H 6s 3p 2d // 4s 3p 2d 19 C 19s 6p 3d 2f // 5s 4p 3d 2f 20 H 6s 3p 2d // 4s 3p 2d 21 H 6s 3p 2d // 4s 3p 2d 22 C 19s 6p 3d 2f // 5s 4p 3d 2f 23 H 6s 3p 2d // 4s 3p 2d 24 H 6s 3p 2d // 4s 3p 2d 25 H 6s 3p 2d // 4s 3p 2d ==> AO Basis Functions <== [ ANONYMOUSF3AA6F0A ] spherical **** C 1 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 2 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 3 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** N 4 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** H 5 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 6 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 7 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** N 8 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** C 9 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 10 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 11 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 12 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 13 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 14 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 15 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 16 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 17 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 18 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 19 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 20 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 21 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 22 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 23 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 24 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 25 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** ==> DFT Potential <== => LibXC <= Version 7.0.0 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => XC_HYB_GGA_XC_PBEH Functional <= PBEH (PBE0) C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) GGA = TRUE Meta = FALSE LRC = FALSE Alpha = 1.000000E+00 Omega = 0.000000E+00 > Parameters < => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 526052 Total Blocks = 3816 Max Points = 256 Max Functions = 717 Weights Tolerance = 1.00E-15 > Grid Details < Atom: 0, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 1, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 2, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 3, Nrad = 75, Alpha = 1.228E+00: Node: 0, R = 2.083E+01, WR = 2.334E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.709E+01, WR = 7.886E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.490E+01, WR = 4.012E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.334E+01, WR = 2.423E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.212E+01, WR = 1.608E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.112E+01, WR = 1.134E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.027E+01, WR = 8.328E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 9.532E+00, WR = 6.303E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 8.877E+00, WR = 4.878E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.289E+00, WR = 3.840E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 7.755E+00, WR = 3.064E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.267E+00, WR = 2.471E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 6.817E+00, WR = 2.010E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.401E+00, WR = 1.645E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.013E+00, WR = 1.354E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 5.650E+00, WR = 1.119E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.311E+00, WR = 9.281E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 4.992E+00, WR = 7.714E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 4.691E+00, WR = 6.423E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.407E+00, WR = 5.355E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.139E+00, WR = 4.467E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 3.886E+00, WR = 3.726E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.646E+00, WR = 3.107E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.418E+00, WR = 2.590E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.202E+00, WR = 2.156E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 2.997E+00, WR = 1.792E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 2.803E+00, WR = 1.487E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.618E+00, WR = 1.232E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.443E+00, WR = 1.018E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.277E+00, WR = 8.386E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.120E+00, WR = 6.890E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.970E+00, WR = 5.643E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.829E+00, WR = 4.605E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.695E+00, WR = 3.743E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.568E+00, WR = 3.031E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.448E+00, WR = 2.443E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.335E+00, WR = 1.959E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.228E+00, WR = 1.564E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.127E+00, WR = 1.241E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.033E+00, WR = 9.793E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 9.436E-01, WR = 7.679E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 8.601E-01, WR = 5.982E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 7.818E-01, WR = 4.626E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.086E-01, WR = 3.551E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.403E-01, WR = 2.703E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 5.767E-01, WR = 2.040E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.175E-01, WR = 1.525E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.627E-01, WR = 1.129E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.120E-01, WR = 8.265E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.653E-01, WR = 5.981E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.223E-01, WR = 4.274E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 2.830E-01, WR = 3.012E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.471E-01, WR = 2.092E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.144E-01, WR = 1.429E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.848E-01, WR = 9.593E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.582E-01, WR = 6.314E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.343E-01, WR = 4.068E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.130E-01, WR = 2.559E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 9.414E-02, WR = 1.567E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 7.757E-02, WR = 9.318E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.312E-02, WR = 5.356E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.063E-02, WR = 2.963E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 3.996E-02, WR = 1.568E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.094E-02, WR = 7.888E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.343E-02, WR = 3.736E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.727E-02, WR = 1.648E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.233E-02, WR = 6.665E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 8.462E-03, WR = 2.422E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.521E-03, WR = 7.688E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.372E-03, WR = 2.043E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.882E-03, WR = 4.262E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.214E-04, WR = 6.258E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.670E-04, WR = 5.274E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.003E-04, WR = 1.614E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.091E-05, WR = 4.159E-15, Nsphere = 302, Lsphere = 14 Atom: 4, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 5, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 6, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 7, Nrad = 75, Alpha = 1.228E+00: Node: 0, R = 2.083E+01, WR = 2.334E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.709E+01, WR = 7.886E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.490E+01, WR = 4.012E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.334E+01, WR = 2.423E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.212E+01, WR = 1.608E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.112E+01, WR = 1.134E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.027E+01, WR = 8.328E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 9.532E+00, WR = 6.303E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 8.877E+00, WR = 4.878E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.289E+00, WR = 3.840E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 7.755E+00, WR = 3.064E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.267E+00, WR = 2.471E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 6.817E+00, WR = 2.010E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.401E+00, WR = 1.645E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.013E+00, WR = 1.354E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 5.650E+00, WR = 1.119E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.311E+00, WR = 9.281E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 4.992E+00, WR = 7.714E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 4.691E+00, WR = 6.423E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.407E+00, WR = 5.355E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.139E+00, WR = 4.467E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 3.886E+00, WR = 3.726E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.646E+00, WR = 3.107E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.418E+00, WR = 2.590E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.202E+00, WR = 2.156E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 2.997E+00, WR = 1.792E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 2.803E+00, WR = 1.487E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.618E+00, WR = 1.232E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.443E+00, WR = 1.018E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.277E+00, WR = 8.386E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.120E+00, WR = 6.890E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.970E+00, WR = 5.643E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.829E+00, WR = 4.605E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.695E+00, WR = 3.743E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.568E+00, WR = 3.031E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.448E+00, WR = 2.443E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.335E+00, WR = 1.959E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.228E+00, WR = 1.564E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.127E+00, WR = 1.241E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.033E+00, WR = 9.793E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 9.436E-01, WR = 7.679E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 8.601E-01, WR = 5.982E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 7.818E-01, WR = 4.626E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.086E-01, WR = 3.551E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.403E-01, WR = 2.703E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 5.767E-01, WR = 2.040E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.175E-01, WR = 1.525E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.627E-01, WR = 1.129E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.120E-01, WR = 8.265E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.653E-01, WR = 5.981E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.223E-01, WR = 4.274E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 2.830E-01, WR = 3.012E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.471E-01, WR = 2.092E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.144E-01, WR = 1.429E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.848E-01, WR = 9.593E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.582E-01, WR = 6.314E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.343E-01, WR = 4.068E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.130E-01, WR = 2.559E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 9.414E-02, WR = 1.567E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 7.757E-02, WR = 9.318E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.312E-02, WR = 5.356E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.063E-02, WR = 2.963E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 3.996E-02, WR = 1.568E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.094E-02, WR = 7.888E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.343E-02, WR = 3.736E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.727E-02, WR = 1.648E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.233E-02, WR = 6.665E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 8.462E-03, WR = 2.422E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.521E-03, WR = 7.688E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.372E-03, WR = 2.043E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.882E-03, WR = 4.262E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.214E-04, WR = 6.258E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.670E-04, WR = 5.274E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.003E-04, WR = 1.614E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.091E-05, WR = 4.159E-15, Nsphere = 302, Lsphere = 14 Atom: 8, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 9, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 10, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 11, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 12, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 13, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 14, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 15, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 16, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 17, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 18, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 19, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 20, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 21, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 22, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 23, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 24, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 => Loading Basis Set <= Name: ANONYMOUS10B4B062 Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 9, 12, 15, 19, 22 entry C line 162 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4, 8 entry N line 224 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25 entry H line 70 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 7.999 GiB; user supplied 166.210 GiB. SCF_SUBTYPE=INCORE selected. In-core MEM_DF algorithm will be used. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 48 Memory [MiB]: 170198 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 8.8336 Fitting Condition: 1E-10 => Auxiliary Basis Set <= -AO BASIS SET INFORMATION: Name = ANONYMOUS10B4B062 Blend = AUG-CC-PVTZ-JKFIT Total number of shells = 510 Number of primitives = 510 Number of AO = 2135 Number of SO = 1730 Maximum AM = 4 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 2 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 3 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 4 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 5 H 5s 4p 3d 2f // 5s 4p 3d 2f 6 H 5s 4p 3d 2f // 5s 4p 3d 2f 7 H 5s 4p 3d 2f // 5s 4p 3d 2f 8 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 9 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 10 H 5s 4p 3d 2f // 5s 4p 3d 2f 11 H 5s 4p 3d 2f // 5s 4p 3d 2f 12 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 13 H 5s 4p 3d 2f // 5s 4p 3d 2f 14 H 5s 4p 3d 2f // 5s 4p 3d 2f 15 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 16 H 5s 4p 3d 2f // 5s 4p 3d 2f 17 H 5s 4p 3d 2f // 5s 4p 3d 2f 18 H 5s 4p 3d 2f // 5s 4p 3d 2f 19 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 20 H 5s 4p 3d 2f // 5s 4p 3d 2f 21 H 5s 4p 3d 2f // 5s 4p 3d 2f 22 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 23 H 5s 4p 3d 2f // 5s 4p 3d 2f 24 H 5s 4p 3d 2f // 5s 4p 3d 2f 25 H 5s 4p 3d 2f // 5s 4p 3d 2f ==> AO Basis Functions <== [ ANONYMOUS10B4B062 ] spherical **** C 1 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 2 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 3 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** N 4 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** H 5 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 6 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 7 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** N 8 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** C 9 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 10 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 11 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 12 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 13 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 14 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 15 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 16 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 17 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 18 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 19 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 20 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 21 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 22 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 23 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 24 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 25 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** Cached 100.0% of DFT collocation blocks in 8.413 [GiB]. Minimum eigenvalue in the overlap matrix is 1.2009311168E-06. Reciprocal condition number of the overlap matrix is 5.4011861712E-08. Using symmetric orthogonalization. MO non-orthonormality 5.451374e-19 ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 805 805 ------------------------- Total 805 805 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -404.02627452848407 -4.04026e+02 0.00000e+00 Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 1: -197.90205110040552 2.06124e+02 5.46495e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 2: -249.02483767126014 -5.11228e+01 2.09980e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 3: -341.92206499186887 -9.28972e+01 1.36015e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 4: -303.33461305939846 3.85875e+01 1.54299e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 5: -341.62943381966312 -3.82948e+01 1.31793e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 6: -344.46176729725033 -2.83233e+00 1.32456e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 7: -344.75680663262307 -2.95039e-01 1.32116e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 8: -344.12928182886407 6.27525e-01 1.32641e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 9: -345.10949541011382 -9.80214e-01 1.31738e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 10: -346.66411983658367 -1.55462e+00 1.30167e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 11: -346.77217053461470 -1.08051e-01 1.30134e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 12: -132.05492935311881 2.14717e+02 2.02709e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 13: -302.69451721894308 -1.70640e+02 1.20810e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 14: -298.45441638727954 4.24010e+00 1.43995e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 15: -406.86815331859020 -1.08414e+02 4.92319e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 16: -397.35176774505464 9.51639e+00 6.54638e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 17: -421.60368482817546 -2.42519e+01 1.88483e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 18: -421.95518219627957 -3.51497e-01 1.50331e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 19: -422.70145413233161 -7.46272e-01 4.28935e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 20: -422.75563262899033 -5.41785e-02 2.06784e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 21: -422.76713207266181 -1.14994e-02 8.27418e-05 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 22: -422.76884130854597 -1.70924e-03 2.44799e-05 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 23: -422.76893425994564 -9.29514e-05 1.51204e-05 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 24: -422.76900462416415 -7.03642e-05 3.11470e-06 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 25: -422.76900719243582 -2.56827e-06 1.10649e-06 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 26: -422.76900758187077 -3.89435e-07 2.03216e-07 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 27: -422.76900759223167 -1.03609e-08 7.88207e-08 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 28: -422.76900759400837 -1.77670e-09 2.90761e-08 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 29: -422.76900759423359 -2.25214e-10 1.06299e-08 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 30: -422.76900759426860 -3.50155e-11 2.80320e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 76.0000423524 ; deviation = 4.235e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.653004 2A -14.641186 3A -10.487316 4A -10.441916 5A -10.434707 6A -10.432656 7A -10.427418 8A -10.360310 9A -10.355474 10A -10.326816 11A -1.293143 12A -1.160892 13A -0.997330 14A -0.976957 15A -0.936780 16A -0.881199 17A -0.839134 18A -0.811322 19A -0.792287 20A -0.745576 21A -0.713332 22A -0.695021 23A -0.661557 24A -0.652112 25A -0.645862 26A -0.623252 27A -0.617059 28A -0.601236 29A -0.578926 30A -0.566962 31A -0.565837 32A -0.513683 33A -0.503180 34A -0.492857 35A -0.471617 36A -0.468785 37A -0.451466 38A -0.441273 Virtual: 39A -0.179510 40A -0.143824 41A -0.126484 42A -0.108953 43A -0.107431 44A -0.097604 45A -0.090517 46A -0.086319 47A -0.081424 48A -0.072112 49A -0.069607 50A -0.064658 51A -0.058654 52A -0.052863 53A -0.047421 54A -0.043318 55A -0.038842 56A -0.034349 57A -0.030806 58A -0.027385 59A -0.021778 60A -0.018576 61A -0.016423 62A -0.014740 63A -0.013196 64A -0.011344 65A -0.008671 66A -0.004798 67A -0.002212 68A 0.000174 69A 0.005763 70A 0.009043 71A 0.010633 72A 0.012593 73A 0.014210 74A 0.017626 75A 0.019102 76A 0.024482 77A 0.027729 78A 0.031918 79A 0.033810 80A 0.037614 81A 0.040122 82A 0.041857 83A 0.044739 84A 0.049928 85A 0.052627 86A 0.058776 87A 0.059845 88A 0.061831 89A 0.067393 90A 0.071415 91A 0.073355 92A 0.076392 93A 0.084033 94A 0.087536 95A 0.088518 96A 0.090660 97A 0.095762 98A 0.100640 99A 0.102552 100A 0.104752 101A 0.107553 102A 0.111005 103A 0.117020 104A 0.119851 105A 0.121444 106A 0.125686 107A 0.126243 108A 0.134042 109A 0.135541 110A 0.138774 111A 0.143317 112A 0.146738 113A 0.151134 114A 0.156232 115A 0.157731 116A 0.161801 117A 0.169736 118A 0.173188 119A 0.175944 120A 0.181522 121A 0.187590 122A 0.187598 123A 0.192223 124A 0.194711 125A 0.199730 126A 0.203863 127A 0.207124 128A 0.211360 129A 0.212425 130A 0.215836 131A 0.219299 132A 0.223448 133A 0.225668 134A 0.234015 135A 0.235425 136A 0.236904 137A 0.243493 138A 0.246044 139A 0.252987 140A 0.253728 141A 0.256356 142A 0.261802 143A 0.263774 144A 0.265735 145A 0.269521 146A 0.273623 147A 0.274023 148A 0.277015 149A 0.277676 150A 0.282652 151A 0.284446 152A 0.287782 153A 0.292870 154A 0.295428 155A 0.299722 156A 0.299954 157A 0.303773 158A 0.310321 159A 0.312946 160A 0.317465 161A 0.323510 162A 0.327532 163A 0.329793 164A 0.337730 165A 0.339236 166A 0.342196 167A 0.344658 168A 0.348135 169A 0.353735 170A 0.355465 171A 0.357836 172A 0.362024 173A 0.370699 174A 0.374693 175A 0.376651 176A 0.383511 177A 0.388173 178A 0.390767 179A 0.392826 180A 0.395735 181A 0.398386 182A 0.402772 183A 0.406247 184A 0.414703 185A 0.419606 186A 0.424823 187A 0.431298 188A 0.435080 189A 0.439801 190A 0.444433 191A 0.446381 192A 0.454113 193A 0.456929 194A 0.464577 195A 0.466101 196A 0.472695 197A 0.477906 198A 0.482227 199A 0.489573 200A 0.493430 201A 0.503235 202A 0.510900 203A 0.517474 204A 0.523735 205A 0.527157 206A 0.529135 207A 0.532350 208A 0.534033 209A 0.540849 210A 0.549167 211A 0.551401 212A 0.560984 213A 0.563667 214A 0.570756 215A 0.572072 216A 0.576671 217A 0.585448 218A 0.590735 219A 0.593307 220A 0.601886 221A 0.606152 222A 0.612408 223A 0.614326 224A 0.618361 225A 0.622663 226A 0.625951 227A 0.632525 228A 0.636217 229A 0.637919 230A 0.642353 231A 0.651497 232A 0.655117 233A 0.657760 234A 0.661372 235A 0.667164 236A 0.673417 237A 0.675435 238A 0.680280 239A 0.684394 240A 0.688990 241A 0.697354 242A 0.697683 243A 0.701122 244A 0.705760 245A 0.715314 246A 0.719401 247A 0.726629 248A 0.728845 249A 0.734578 250A 0.738783 251A 0.740561 252A 0.744342 253A 0.750227 254A 0.752344 255A 0.757714 256A 0.761105 257A 0.771100 258A 0.773359 259A 0.780352 260A 0.787981 261A 0.789366 262A 0.791827 263A 0.799613 264A 0.802159 265A 0.809904 266A 0.817472 267A 0.822628 268A 0.830257 269A 0.834010 270A 0.839048 271A 0.842831 272A 0.849891 273A 0.851795 274A 0.857370 275A 0.858795 276A 0.863076 277A 0.871326 278A 0.879186 279A 0.881309 280A 0.884070 281A 0.891728 282A 0.897728 283A 0.900003 284A 0.901179 285A 0.905197 286A 0.911990 287A 0.914417 288A 0.917094 289A 0.923958 290A 0.928369 291A 0.933100 292A 0.935985 293A 0.946051 294A 0.953689 295A 0.956239 296A 0.962103 297A 0.966565 298A 0.968688 299A 0.973891 300A 0.984146 301A 0.987528 302A 0.997111 303A 1.001535 304A 1.007142 305A 1.008529 306A 1.013177 307A 1.023550 308A 1.026559 309A 1.033125 310A 1.042035 311A 1.048438 312A 1.051199 313A 1.053820 314A 1.057798 315A 1.060231 316A 1.071251 317A 1.073610 318A 1.077647 319A 1.082758 320A 1.090384 321A 1.092842 322A 1.100638 323A 1.109045 324A 1.114328 325A 1.121976 326A 1.130222 327A 1.133570 328A 1.140187 329A 1.149251 330A 1.153885 331A 1.158367 332A 1.161597 333A 1.167185 334A 1.175533 335A 1.186394 336A 1.192626 337A 1.202058 338A 1.205031 339A 1.209719 340A 1.214232 341A 1.217552 342A 1.229033 343A 1.230714 344A 1.236809 345A 1.247650 346A 1.256250 347A 1.257083 348A 1.261664 349A 1.266422 350A 1.277919 351A 1.282450 352A 1.295436 353A 1.304091 354A 1.305794 355A 1.311100 356A 1.316596 357A 1.324541 358A 1.332222 359A 1.335060 360A 1.345417 361A 1.346573 362A 1.349404 363A 1.359738 364A 1.361452 365A 1.364854 366A 1.368041 367A 1.375602 368A 1.383534 369A 1.390561 370A 1.396749 371A 1.397351 372A 1.405624 373A 1.408869 374A 1.416377 375A 1.420114 376A 1.424305 377A 1.430682 378A 1.434886 379A 1.436477 380A 1.441845 381A 1.446764 382A 1.458418 383A 1.465299 384A 1.468413 385A 1.477233 386A 1.478843 387A 1.484050 388A 1.493788 389A 1.497657 390A 1.503044 391A 1.512752 392A 1.517749 393A 1.522633 394A 1.528680 395A 1.533763 396A 1.540597 397A 1.547021 398A 1.558326 399A 1.561336 400A 1.572980 401A 1.580639 402A 1.585928 403A 1.591142 404A 1.597766 405A 1.599310 406A 1.614156 407A 1.619776 408A 1.629338 409A 1.640153 410A 1.644284 411A 1.650576 412A 1.656656 413A 1.656833 414A 1.670586 415A 1.674362 416A 1.678639 417A 1.694843 418A 1.699751 419A 1.706458 420A 1.713458 421A 1.717659 422A 1.725376 423A 1.731628 424A 1.739422 425A 1.747070 426A 1.750125 427A 1.751032 428A 1.766636 429A 1.776481 430A 1.786822 431A 1.793538 432A 1.806034 433A 1.820422 434A 1.822255 435A 1.826847 436A 1.835059 437A 1.851158 438A 1.857091 439A 1.870096 440A 1.881120 441A 1.885070 442A 1.890265 443A 1.897944 444A 1.908011 445A 1.918313 446A 1.923447 447A 1.930163 448A 1.933384 449A 1.945070 450A 1.958324 451A 1.960273 452A 1.975015 453A 1.977698 454A 1.989243 455A 1.991357 456A 2.003494 457A 2.015393 458A 2.017866 459A 2.028022 460A 2.033951 461A 2.039692 462A 2.052913 463A 2.057300 464A 2.072815 465A 2.073954 466A 2.091127 467A 2.114460 468A 2.124861 469A 2.131072 470A 2.140258 471A 2.144678 472A 2.155721 473A 2.171674 474A 2.184138 475A 2.203072 476A 2.210632 477A 2.223322 478A 2.233479 479A 2.237695 480A 2.247299 481A 2.252879 482A 2.273144 483A 2.280794 484A 2.286759 485A 2.295585 486A 2.321116 487A 2.338058 488A 2.355120 489A 2.374803 490A 2.379930 491A 2.388707 492A 2.391585 493A 2.429089 494A 2.447744 495A 2.455824 496A 2.465821 497A 2.511731 498A 2.536554 499A 2.576030 500A 2.584864 501A 2.593383 502A 2.625132 503A 2.644811 504A 2.721382 505A 2.734457 506A 2.760437 507A 2.772501 508A 2.780057 509A 2.813213 510A 2.850884 511A 2.888840 512A 2.910879 513A 2.917189 514A 2.926895 515A 2.937237 516A 2.968648 517A 2.986112 518A 2.998767 519A 3.009615 520A 3.023962 521A 3.040160 522A 3.052040 523A 3.056989 524A 3.060361 525A 3.076433 526A 3.089092 527A 3.111962 528A 3.114840 529A 3.123437 530A 3.134285 531A 3.142169 532A 3.152757 533A 3.169856 534A 3.173600 535A 3.181992 536A 3.193916 537A 3.197830 538A 3.216805 539A 3.219550 540A 3.225702 541A 3.235492 542A 3.244017 543A 3.249405 544A 3.262383 545A 3.267954 546A 3.275354 547A 3.280253 548A 3.288981 549A 3.292196 550A 3.311053 551A 3.317037 552A 3.326168 553A 3.336668 554A 3.346057 555A 3.350408 556A 3.361989 557A 3.371449 558A 3.379738 559A 3.389926 560A 3.391085 561A 3.401369 562A 3.409013 563A 3.416654 564A 3.423449 565A 3.440599 566A 3.445242 567A 3.450453 568A 3.472505 569A 3.475229 570A 3.488426 571A 3.495069 572A 3.496364 573A 3.505850 574A 3.509333 575A 3.517355 576A 3.521896 577A 3.530473 578A 3.537316 579A 3.540230 580A 3.550358 581A 3.553889 582A 3.562675 583A 3.575127 584A 3.580869 585A 3.591266 586A 3.599590 587A 3.610482 588A 3.611564 589A 3.615334 590A 3.631797 591A 3.635933 592A 3.648984 593A 3.657141 594A 3.661569 595A 3.673264 596A 3.680913 597A 3.697059 598A 3.703289 599A 3.708974 600A 3.715475 601A 3.730457 602A 3.738087 603A 3.746585 604A 3.758439 605A 3.760845 606A 3.771963 607A 3.777933 608A 3.788538 609A 3.800036 610A 3.810584 611A 3.821712 612A 3.831452 613A 3.833885 614A 3.838793 615A 3.847979 616A 3.860203 617A 3.874859 618A 3.880487 619A 3.884105 620A 3.895721 621A 3.916885 622A 3.920785 623A 3.936422 624A 3.953135 625A 3.970337 626A 3.976653 627A 3.979673 628A 3.994059 629A 4.011401 630A 4.018268 631A 4.029826 632A 4.041582 633A 4.055555 634A 4.062949 635A 4.078984 636A 4.099590 637A 4.106683 638A 4.113933 639A 4.118540 640A 4.142987 641A 4.147521 642A 4.155300 643A 4.163008 644A 4.175800 645A 4.187575 646A 4.203377 647A 4.217555 648A 4.227943 649A 4.232777 650A 4.241143 651A 4.259892 652A 4.264371 653A 4.279805 654A 4.290569 655A 4.309015 656A 4.311029 657A 4.317977 658A 4.322430 659A 4.340038 660A 4.364848 661A 4.380142 662A 4.394541 663A 4.418361 664A 4.421309 665A 4.426785 666A 4.449950 667A 4.452362 668A 4.467176 669A 4.475983 670A 4.483655 671A 4.495166 672A 4.496453 673A 4.505976 674A 4.519814 675A 4.528067 676A 4.534840 677A 4.550351 678A 4.558139 679A 4.571223 680A 4.577610 681A 4.598316 682A 4.618387 683A 4.629597 684A 4.634169 685A 4.651301 686A 4.662374 687A 4.673692 688A 4.683003 689A 4.690835 690A 4.706438 691A 4.725174 692A 4.732372 693A 4.752169 694A 4.772053 695A 4.787829 696A 4.789513 697A 4.803439 698A 4.820285 699A 4.830323 700A 4.843082 701A 4.847869 702A 4.855969 703A 4.868367 704A 4.884122 705A 4.884269 706A 4.911569 707A 4.921786 708A 4.939441 709A 4.956154 710A 4.959339 711A 4.965701 712A 4.969379 713A 4.972789 714A 5.005277 715A 5.007624 716A 5.012780 717A 5.042982 718A 5.055699 719A 5.060589 720A 5.076948 721A 5.095418 722A 5.100127 723A 5.112381 724A 5.129793 725A 5.141968 726A 5.164653 727A 5.178994 728A 5.188643 729A 5.197629 730A 5.226620 731A 5.241375 732A 5.251915 733A 5.256260 734A 5.290491 735A 5.302605 736A 5.310496 737A 5.316234 738A 5.336485 739A 5.357314 740A 5.358029 741A 5.371405 742A 5.392063 743A 5.413105 744A 5.428792 745A 5.449147 746A 5.459476 747A 5.464258 748A 5.474729 749A 5.496585 750A 5.520876 751A 5.531985 752A 5.543594 753A 5.551037 754A 5.564272 755A 5.602190 756A 5.620516 757A 5.630170 758A 5.647656 759A 5.675380 760A 5.683593 761A 5.707746 762A 5.721583 763A 5.730962 764A 5.748161 765A 5.808307 766A 5.827204 767A 5.843532 768A 5.857725 769A 5.901111 770A 5.931886 771A 6.016155 772A 6.045989 773A 6.074731 774A 6.102177 775A 6.158433 776A 6.185482 777A 6.193908 778A 6.203454 779A 6.235746 780A 6.282048 781A 6.286308 782A 6.295385 783A 6.312711 784A 6.379045 785A 6.386252 786A 6.439574 787A 6.453389 788A 6.475323 789A 6.553942 790A 6.582771 791A 6.610144 792A 6.654323 793A 6.702622 794A 6.761876 795A 6.934035 796A 16.335103 797A 16.552888 798A 16.575729 799A 16.770384 800A 17.503498 801A 17.733342 802A 18.957525 803A 19.206610 804A 19.698410 805A 20.631202 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -422.76900759426860 => Energetics <= Nuclear Repulsion Energy = 545.9317710271684518 One-Electron Energy = -1639.1885290527811776 Two-Electron Energy = 717.6660194529180217 DFT Exchange-Correlation Energy = -47.1782690215739038 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -422.7690075942686008 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 185.1456246 -186.1814030 -1.0357784 Dipole Y : -65.1016033 65.9781281 0.8765249 Dipole Z : 349.1378155 -352.5483430 -3.4105274 Magnitude : 3.6705354 ------------------------------------------------------------------------------------ *** tstop() called on cpn3221 at Mon Jan 26 12:56:34 2026 Module time: user time = 2570.07 seconds = 42.83 minutes system time = 52.70 seconds = 0.88 minutes total time = 65 seconds = 1.08 minutes Total time: user time = 2570.35 seconds = 42.84 minutes system time = 52.73 seconds = 0.88 minutes total time = 65 seconds = 1.08 minutes ==> GRAC Monomer A Electron Removed Molecule: charge=2 mult=2 <== => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on cpn3221 *** at Mon Jan 26 12:56:34 2026 => Loading Basis Set <= Name: ANONYMOUSF3AA6F0A Role: ORBITAL Keyword: BASIS atoms 1-3, 9, 12, 15, 19, 22 entry C line 239 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 4, 8 entry N line 285 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25 entry H line 40 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 48 Threads, 238418 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 2, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 1.709516067658 -0.642159502565 -3.540674629519 12.000000000000 C -0.501460040929 -1.813791287719 -4.107583812211 12.000000000000 C -1.314042841793 1.852278397224 -2.350145148474 12.000000000000 N 1.104804293327 1.644410980068 -2.539122088492 14.003074004430 H 3.504750123178 -1.568124869403 -3.672954872486 1.007825032230 H -0.652641589164 -3.684619717285 -4.863484353531 1.007825032230 H -2.410087452758 3.628621975606 -1.877720816966 1.007825032230 N -2.296708515059 -0.226424668252 -3.332803584089 14.003074004430 C -4.885624066176 -1.001208486854 -3.729644350784 12.000000000000 H -4.810033301507 -3.098805638845 -3.748545656052 1.007825032230 H -5.981668677140 -0.245318754767 -2.104478730157 1.007825032230 C -5.924979217739 -0.320905928957 -6.299673034140 12.000000000000 H -4.904525371444 -1.379151538761 -7.830346584829 1.007825032230 H -7.852493516227 -1.114591033930 -6.450847382518 1.007825032230 C 2.937840940487 3.553031192040 -1.726532068874 12.000000000000 H 3.107909356483 5.121507334369 -3.181622035853 1.007825032230 H 2.503197582152 4.592382734227 0.163186856727 1.007825032230 H 4.865355238974 2.702656608769 -1.707637963462 1.007825032230 C -6.151751530644 2.324709928588 -7.131157140273 12.000000000000 H -4.129745162219 2.967217113600 -7.150051226787 1.007825032230 H -7.285584333535 3.496338104365 -5.713855346323 1.007825032230 C -7.512342227829 2.324709928588 -9.757875301926 12.000000000000 H -6.888743566840 0.737339699745 -10.910602191332 1.007825032230 H -9.572151206791 2.116838902055 -9.606693753691 1.007825032230 H -7.474554054800 4.119947593486 -10.929496277847 1.007825032230 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e Running in c1 symmetry. Rotational constants: A = 0.05599 B = 0.00988 C = 0.00932 [cm^-1] Rotational constants: A = 1678.60372 B = 296.17545 C = 279.36959 [MHz] Nuclear repulsion = 545.931771027168452 Charge = 2 Multiplicity = 2 Electrons = 75 Nalpha = 38 Nbeta = 37 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== -AO BASIS SET INFORMATION: Name = ANONYMOUSF3AA6F0A Blend = AUG-CC-PVTZ Total number of shells = 275 Number of primitives = 465 Number of AO = 925 Number of SO = 805 Maximum AM = 3 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 19s 6p 3d 2f // 5s 4p 3d 2f 2 C 19s 6p 3d 2f // 5s 4p 3d 2f 3 C 19s 6p 3d 2f // 5s 4p 3d 2f 4 N 19s 6p 3d 2f // 5s 4p 3d 2f 5 H 6s 3p 2d // 4s 3p 2d 6 H 6s 3p 2d // 4s 3p 2d 7 H 6s 3p 2d // 4s 3p 2d 8 N 19s 6p 3d 2f // 5s 4p 3d 2f 9 C 19s 6p 3d 2f // 5s 4p 3d 2f 10 H 6s 3p 2d // 4s 3p 2d 11 H 6s 3p 2d // 4s 3p 2d 12 C 19s 6p 3d 2f // 5s 4p 3d 2f 13 H 6s 3p 2d // 4s 3p 2d 14 H 6s 3p 2d // 4s 3p 2d 15 C 19s 6p 3d 2f // 5s 4p 3d 2f 16 H 6s 3p 2d // 4s 3p 2d 17 H 6s 3p 2d // 4s 3p 2d 18 H 6s 3p 2d // 4s 3p 2d 19 C 19s 6p 3d 2f // 5s 4p 3d 2f 20 H 6s 3p 2d // 4s 3p 2d 21 H 6s 3p 2d // 4s 3p 2d 22 C 19s 6p 3d 2f // 5s 4p 3d 2f 23 H 6s 3p 2d // 4s 3p 2d 24 H 6s 3p 2d // 4s 3p 2d 25 H 6s 3p 2d // 4s 3p 2d ==> AO Basis Functions <== [ ANONYMOUSF3AA6F0A ] spherical **** C 1 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 2 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 3 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** N 4 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** H 5 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 6 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 7 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** N 8 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** C 9 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 10 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 11 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 12 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 13 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 14 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 15 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 16 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 17 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 18 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 19 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 20 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 21 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 22 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 23 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 24 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 25 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** ==> DFT Potential <== => LibXC <= Version 7.0.0 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => XC_HYB_GGA_XC_PBEH Functional <= PBEH (PBE0) C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) GGA = TRUE Meta = FALSE LRC = FALSE Alpha = 1.000000E+00 Omega = 0.000000E+00 > Parameters < => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 526052 Total Blocks = 3816 Max Points = 256 Max Functions = 717 Weights Tolerance = 1.00E-15 > Grid Details < Atom: 0, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 1, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 2, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 3, Nrad = 75, Alpha = 1.228E+00: Node: 0, R = 2.083E+01, WR = 2.334E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.709E+01, WR = 7.886E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.490E+01, WR = 4.012E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.334E+01, WR = 2.423E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.212E+01, WR = 1.608E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.112E+01, WR = 1.134E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.027E+01, WR = 8.328E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 9.532E+00, WR = 6.303E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 8.877E+00, WR = 4.878E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.289E+00, WR = 3.840E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 7.755E+00, WR = 3.064E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.267E+00, WR = 2.471E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 6.817E+00, WR = 2.010E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.401E+00, WR = 1.645E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.013E+00, WR = 1.354E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 5.650E+00, WR = 1.119E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.311E+00, WR = 9.281E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 4.992E+00, WR = 7.714E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 4.691E+00, WR = 6.423E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.407E+00, WR = 5.355E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.139E+00, WR = 4.467E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 3.886E+00, WR = 3.726E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.646E+00, WR = 3.107E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.418E+00, WR = 2.590E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.202E+00, WR = 2.156E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 2.997E+00, WR = 1.792E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 2.803E+00, WR = 1.487E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.618E+00, WR = 1.232E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.443E+00, WR = 1.018E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.277E+00, WR = 8.386E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.120E+00, WR = 6.890E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.970E+00, WR = 5.643E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.829E+00, WR = 4.605E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.695E+00, WR = 3.743E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.568E+00, WR = 3.031E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.448E+00, WR = 2.443E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.335E+00, WR = 1.959E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.228E+00, WR = 1.564E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.127E+00, WR = 1.241E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.033E+00, WR = 9.793E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 9.436E-01, WR = 7.679E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 8.601E-01, WR = 5.982E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 7.818E-01, WR = 4.626E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.086E-01, WR = 3.551E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.403E-01, WR = 2.703E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 5.767E-01, WR = 2.040E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.175E-01, WR = 1.525E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.627E-01, WR = 1.129E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.120E-01, WR = 8.265E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.653E-01, WR = 5.981E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.223E-01, WR = 4.274E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 2.830E-01, WR = 3.012E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.471E-01, WR = 2.092E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.144E-01, WR = 1.429E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.848E-01, WR = 9.593E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.582E-01, WR = 6.314E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.343E-01, WR = 4.068E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.130E-01, WR = 2.559E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 9.414E-02, WR = 1.567E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 7.757E-02, WR = 9.318E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.312E-02, WR = 5.356E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.063E-02, WR = 2.963E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 3.996E-02, WR = 1.568E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.094E-02, WR = 7.888E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.343E-02, WR = 3.736E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.727E-02, WR = 1.648E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.233E-02, WR = 6.665E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 8.462E-03, WR = 2.422E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.521E-03, WR = 7.688E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.372E-03, WR = 2.043E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.882E-03, WR = 4.262E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.214E-04, WR = 6.258E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.670E-04, WR = 5.274E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.003E-04, WR = 1.614E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.091E-05, WR = 4.159E-15, Nsphere = 302, Lsphere = 14 Atom: 4, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 5, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 6, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 7, Nrad = 75, Alpha = 1.228E+00: Node: 0, R = 2.083E+01, WR = 2.334E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.709E+01, WR = 7.886E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.490E+01, WR = 4.012E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.334E+01, WR = 2.423E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.212E+01, WR = 1.608E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.112E+01, WR = 1.134E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.027E+01, WR = 8.328E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 9.532E+00, WR = 6.303E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 8.877E+00, WR = 4.878E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.289E+00, WR = 3.840E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 7.755E+00, WR = 3.064E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.267E+00, WR = 2.471E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 6.817E+00, WR = 2.010E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.401E+00, WR = 1.645E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.013E+00, WR = 1.354E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 5.650E+00, WR = 1.119E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.311E+00, WR = 9.281E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 4.992E+00, WR = 7.714E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 4.691E+00, WR = 6.423E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.407E+00, WR = 5.355E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.139E+00, WR = 4.467E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 3.886E+00, WR = 3.726E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.646E+00, WR = 3.107E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.418E+00, WR = 2.590E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.202E+00, WR = 2.156E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 2.997E+00, WR = 1.792E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 2.803E+00, WR = 1.487E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.618E+00, WR = 1.232E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.443E+00, WR = 1.018E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.277E+00, WR = 8.386E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.120E+00, WR = 6.890E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.970E+00, WR = 5.643E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.829E+00, WR = 4.605E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.695E+00, WR = 3.743E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.568E+00, WR = 3.031E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.448E+00, WR = 2.443E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.335E+00, WR = 1.959E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.228E+00, WR = 1.564E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.127E+00, WR = 1.241E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.033E+00, WR = 9.793E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 9.436E-01, WR = 7.679E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 8.601E-01, WR = 5.982E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 7.818E-01, WR = 4.626E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.086E-01, WR = 3.551E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.403E-01, WR = 2.703E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 5.767E-01, WR = 2.040E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.175E-01, WR = 1.525E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.627E-01, WR = 1.129E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.120E-01, WR = 8.265E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.653E-01, WR = 5.981E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.223E-01, WR = 4.274E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 2.830E-01, WR = 3.012E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.471E-01, WR = 2.092E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.144E-01, WR = 1.429E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.848E-01, WR = 9.593E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.582E-01, WR = 6.314E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.343E-01, WR = 4.068E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.130E-01, WR = 2.559E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 9.414E-02, WR = 1.567E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 7.757E-02, WR = 9.318E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.312E-02, WR = 5.356E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.063E-02, WR = 2.963E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 3.996E-02, WR = 1.568E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.094E-02, WR = 7.888E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.343E-02, WR = 3.736E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.727E-02, WR = 1.648E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.233E-02, WR = 6.665E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 8.462E-03, WR = 2.422E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.521E-03, WR = 7.688E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.372E-03, WR = 2.043E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.882E-03, WR = 4.262E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.214E-04, WR = 6.258E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.670E-04, WR = 5.274E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.003E-04, WR = 1.614E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.091E-05, WR = 4.159E-15, Nsphere = 302, Lsphere = 14 Atom: 8, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 9, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 10, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 11, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 12, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 13, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 14, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 15, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 16, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 17, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 18, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 19, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 20, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 21, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 22, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 23, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 24, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 => Loading Basis Set <= Name: ANONYMOUS10B4B062 Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 9, 12, 15, 19, 22 entry C line 162 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4, 8 entry N line 224 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25 entry H line 70 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 7.999 GiB; user supplied 166.210 GiB. SCF_SUBTYPE=INCORE selected. In-core MEM_DF algorithm will be used. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 48 Memory [MiB]: 170198 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 8.8336 Fitting Condition: 1E-10 => Auxiliary Basis Set <= -AO BASIS SET INFORMATION: Name = ANONYMOUS10B4B062 Blend = AUG-CC-PVTZ-JKFIT Total number of shells = 510 Number of primitives = 510 Number of AO = 2135 Number of SO = 1730 Maximum AM = 4 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 2 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 3 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 4 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 5 H 5s 4p 3d 2f // 5s 4p 3d 2f 6 H 5s 4p 3d 2f // 5s 4p 3d 2f 7 H 5s 4p 3d 2f // 5s 4p 3d 2f 8 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 9 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 10 H 5s 4p 3d 2f // 5s 4p 3d 2f 11 H 5s 4p 3d 2f // 5s 4p 3d 2f 12 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 13 H 5s 4p 3d 2f // 5s 4p 3d 2f 14 H 5s 4p 3d 2f // 5s 4p 3d 2f 15 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 16 H 5s 4p 3d 2f // 5s 4p 3d 2f 17 H 5s 4p 3d 2f // 5s 4p 3d 2f 18 H 5s 4p 3d 2f // 5s 4p 3d 2f 19 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 20 H 5s 4p 3d 2f // 5s 4p 3d 2f 21 H 5s 4p 3d 2f // 5s 4p 3d 2f 22 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 23 H 5s 4p 3d 2f // 5s 4p 3d 2f 24 H 5s 4p 3d 2f // 5s 4p 3d 2f 25 H 5s 4p 3d 2f // 5s 4p 3d 2f ==> AO Basis Functions <== [ ANONYMOUS10B4B062 ] spherical **** C 1 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 2 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 3 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** N 4 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** H 5 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 6 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 7 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** N 8 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** C 9 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 10 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 11 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 12 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 13 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 14 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 15 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 16 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 17 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 18 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 19 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 20 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 21 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 22 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 23 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 24 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 25 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** Cached 100.0% of DFT collocation blocks in 8.413 [GiB]. Minimum eigenvalue in the overlap matrix is 1.2009311168E-06. Reciprocal condition number of the overlap matrix is 5.4011861712E-08. Using symmetric orthogonalization. MO non-orthonormality 5.451374e-19 ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 805 805 ------------------------- Total 805 805 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -404.02627452848435 -4.04026e+02 0.00000e+00 Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 1: -196.70628612275510 2.07320e+02 5.33426e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 2: -252.12081114073570 -5.54145e+01 2.10490e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 3: -344.15802506915151 -9.20372e+01 1.34673e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 4: -301.49828432919588 4.26597e+01 1.55161e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 5: -341.48977894783212 -3.99915e+01 1.32344e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 6: -344.43124532873190 -2.94147e+00 1.32180e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 7: -344.72533460792374 -2.94089e-01 1.31878e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 8: -344.09955729091541 6.25777e-01 1.32324e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 9: -344.67171236233679 -5.72155e-01 1.31902e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 10: -346.00548199069317 -1.33377e+00 1.30620e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 11: -345.84464908156389 1.60833e-01 1.30820e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 12: -130.20771206507681 2.15637e+02 2.08397e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 13: -308.03135842229176 -1.77824e+02 1.20585e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 14: -298.30259405377842 9.72876e+00 1.35341e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 15: -390.75102853773649 -9.24484e+01 8.16823e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 16: -419.61770776952483 -2.88667e+01 2.78890e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 17: -420.80855869253190 -1.19085e+00 1.96765e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 18: -422.02771741701724 -1.21916e+00 8.20377e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 19: -422.14373763008933 -1.16020e-01 5.09728e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 20: -422.23113331981619 -8.73957e-02 2.81737e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 21: -422.26104651221362 -2.99132e-02 1.19526e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 22: -422.26440070527235 -3.35419e-03 8.00733e-05 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 23: -422.26708766254177 -2.68696e-03 2.07728e-05 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 24: -422.26727393600214 -1.86273e-04 6.78639e-06 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 25: -422.26730748730256 -3.35513e-05 6.01922e-06 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 26: -422.26733747229764 -2.99850e-05 2.33260e-06 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 27: -422.26734354933421 -6.07704e-06 1.17862e-06 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 28: -422.26734566632581 -2.11699e-06 7.98698e-07 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 29: -422.26734729406451 -1.62774e-06 6.17446e-07 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 30: -422.26734804502769 -7.50963e-07 2.00684e-07 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 31: -422.26734810963092 -6.46032e-08 1.18218e-07 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 32: -422.26734811685628 -7.22537e-09 4.75930e-08 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 33: -422.26734811890691 -2.05063e-09 3.06165e-08 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 34: -422.26734811965292 -7.46013e-10 1.86747e-08 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 35: -422.26734811993890 -2.85979e-10 9.25368e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 38.0000184159 ; deviation = 1.842e-05 Nbeta = 37.0000209104 ; deviation = 2.091e-05 Ntotal = 75.0000393263 ; deviation = 3.933e-05 @Spin Contamination Metric: 7.800259548E-03 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.578002595E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -14.834885 2A -14.833627 3A -10.694044 4A -10.648828 5A -10.638109 6A -10.597885 7A -10.581749 8A -10.536305 9A -10.534718 10A -10.496979 11A -1.489150 12A -1.345611 13A -1.192664 14A -1.159650 15A -1.109346 16A -1.051779 17A -1.026395 18A -0.993934 19A -0.973256 20A -0.918229 21A -0.892378 22A -0.878751 23A -0.843302 24A -0.835887 25A -0.815671 26A -0.804390 27A -0.789394 28A -0.776782 29A -0.744611 30A -0.729995 31A -0.717605 32A -0.683207 33A -0.673239 34A -0.662688 35A -0.652258 36A -0.642620 37A -0.638966 38A -0.625858 Alpha Virtual: 39A -0.366173 40A -0.337915 41A -0.263250 42A -0.254684 43A -0.238642 44A -0.234115 45A -0.222577 46A -0.214991 47A -0.206159 48A -0.202637 49A -0.196435 50A -0.186731 51A -0.182856 52A -0.175421 53A -0.170755 54A -0.168073 55A -0.162559 56A -0.157375 57A -0.151917 58A -0.148750 59A -0.139547 60A -0.134967 61A -0.129277 62A -0.127141 63A -0.123433 64A -0.119474 65A -0.113847 66A -0.111461 67A -0.108990 68A -0.104679 69A -0.104091 70A -0.100462 71A -0.098944 72A -0.094725 73A -0.092995 74A -0.090321 75A -0.090054 76A -0.083612 77A -0.077825 78A -0.076682 79A -0.074840 80A -0.073016 81A -0.072109 82A -0.068879 83A -0.067784 84A -0.060187 85A -0.058752 86A -0.055954 87A -0.054242 88A -0.049563 89A -0.048006 90A -0.045698 91A -0.042952 92A -0.039252 93A -0.037556 94A -0.036285 95A -0.029624 96A -0.028307 97A -0.023718 98A -0.017307 99A -0.012295 100A -0.008645 101A -0.005167 102A -0.000805 103A -0.000408 104A 0.000645 105A 0.005012 106A 0.008521 107A 0.011590 108A 0.015227 109A 0.018913 110A 0.019853 111A 0.023553 112A 0.028284 113A 0.030908 114A 0.036347 115A 0.038902 116A 0.041835 117A 0.046646 118A 0.051284 119A 0.059374 120A 0.063380 121A 0.065109 122A 0.067719 123A 0.070490 124A 0.071929 125A 0.081035 126A 0.081772 127A 0.088200 128A 0.089100 129A 0.092354 130A 0.097440 131A 0.099050 132A 0.101394 133A 0.106316 134A 0.111670 135A 0.114579 136A 0.116269 137A 0.120382 138A 0.125073 139A 0.126332 140A 0.129084 141A 0.132676 142A 0.136216 143A 0.138969 144A 0.141597 145A 0.143706 146A 0.149757 147A 0.150690 148A 0.151998 149A 0.154198 150A 0.157559 151A 0.159613 152A 0.163936 153A 0.168320 154A 0.170923 155A 0.176356 156A 0.178045 157A 0.185456 158A 0.186606 159A 0.187563 160A 0.194891 161A 0.201243 162A 0.201950 163A 0.208562 164A 0.212767 165A 0.216126 166A 0.219245 167A 0.222317 168A 0.223988 169A 0.227986 170A 0.231624 171A 0.234285 172A 0.237713 173A 0.244173 174A 0.246970 175A 0.248413 176A 0.253077 177A 0.259578 178A 0.265993 179A 0.268130 180A 0.269823 181A 0.273387 182A 0.278378 183A 0.281976 184A 0.285024 185A 0.290669 186A 0.293717 187A 0.300759 188A 0.306792 189A 0.310209 190A 0.313268 191A 0.315195 192A 0.319093 193A 0.327187 194A 0.327873 195A 0.336057 196A 0.340499 197A 0.343987 198A 0.351109 199A 0.355339 200A 0.360867 201A 0.366421 202A 0.377959 203A 0.381003 204A 0.386878 205A 0.388086 206A 0.392351 207A 0.396149 208A 0.402394 209A 0.406784 210A 0.415348 211A 0.419572 212A 0.422321 213A 0.426673 214A 0.431923 215A 0.434375 216A 0.438866 217A 0.451917 218A 0.454856 219A 0.456956 220A 0.465191 221A 0.470525 222A 0.475803 223A 0.476765 224A 0.485398 225A 0.487276 226A 0.492648 227A 0.496880 228A 0.501192 229A 0.503846 230A 0.508434 231A 0.515219 232A 0.517655 233A 0.525415 234A 0.528163 235A 0.532069 236A 0.535923 237A 0.537310 238A 0.539966 239A 0.547387 240A 0.553388 241A 0.559619 242A 0.560516 243A 0.563795 244A 0.566025 245A 0.577373 246A 0.582159 247A 0.584867 248A 0.590593 249A 0.595086 250A 0.598602 251A 0.600031 252A 0.605543 253A 0.608163 254A 0.611829 255A 0.618133 256A 0.622134 257A 0.630573 258A 0.636164 259A 0.641103 260A 0.645935 261A 0.649287 262A 0.653158 263A 0.657366 264A 0.659669 265A 0.668045 266A 0.677854 267A 0.680356 268A 0.687929 269A 0.688763 270A 0.697500 271A 0.700455 272A 0.709594 273A 0.712135 274A 0.714448 275A 0.716151 276A 0.720665 277A 0.728045 278A 0.731971 279A 0.737956 280A 0.743987 281A 0.748096 282A 0.754263 283A 0.758979 284A 0.762652 285A 0.765484 286A 0.769870 287A 0.771833 288A 0.775908 289A 0.779502 290A 0.789931 291A 0.793023 292A 0.797160 293A 0.806999 294A 0.813297 295A 0.815417 296A 0.817593 297A 0.825050 298A 0.829136 299A 0.832921 300A 0.841490 301A 0.847528 302A 0.853726 303A 0.860525 304A 0.864349 305A 0.868135 306A 0.872066 307A 0.878003 308A 0.884828 309A 0.891391 310A 0.898539 311A 0.906286 312A 0.907776 313A 0.910495 314A 0.912211 315A 0.915401 316A 0.924265 317A 0.931782 318A 0.934510 319A 0.939624 320A 0.945835 321A 0.949249 322A 0.954790 323A 0.964377 324A 0.967390 325A 0.975931 326A 0.983443 327A 0.990140 328A 0.993405 329A 1.004225 330A 1.005407 331A 1.008971 332A 1.011211 333A 1.019245 334A 1.027061 335A 1.037488 336A 1.042727 337A 1.053761 338A 1.060383 339A 1.061166 340A 1.064554 341A 1.067294 342A 1.075244 343A 1.083164 344A 1.088492 345A 1.097969 346A 1.105369 347A 1.107009 348A 1.108944 349A 1.118052 350A 1.129246 351A 1.132858 352A 1.149735 353A 1.154158 354A 1.157121 355A 1.164437 356A 1.169185 357A 1.178548 358A 1.180725 359A 1.188328 360A 1.192577 361A 1.196478 362A 1.203144 363A 1.211625 364A 1.217582 365A 1.219536 366A 1.220039 367A 1.226506 368A 1.235006 369A 1.239736 370A 1.244195 371A 1.247715 372A 1.256897 373A 1.260829 374A 1.266884 375A 1.267873 376A 1.273097 377A 1.276440 378A 1.282113 379A 1.286645 380A 1.292024 381A 1.301459 382A 1.305151 383A 1.313832 384A 1.316833 385A 1.326344 386A 1.327235 387A 1.332961 388A 1.342398 389A 1.345849 390A 1.352039 391A 1.357058 392A 1.365406 393A 1.369207 394A 1.375646 395A 1.378355 396A 1.386717 397A 1.390320 398A 1.404190 399A 1.408528 400A 1.421528 401A 1.427756 402A 1.432770 403A 1.436672 404A 1.439962 405A 1.447917 406A 1.459869 407A 1.462457 408A 1.475636 409A 1.483648 410A 1.489580 411A 1.497673 412A 1.500559 413A 1.504133 414A 1.513034 415A 1.519929 416A 1.522693 417A 1.539591 418A 1.543553 419A 1.548111 420A 1.558660 421A 1.561056 422A 1.571809 423A 1.576898 424A 1.585522 425A 1.591671 426A 1.592432 427A 1.593502 428A 1.611420 429A 1.617754 430A 1.632018 431A 1.636435 432A 1.649715 433A 1.660793 434A 1.665108 435A 1.673571 436A 1.683620 437A 1.698181 438A 1.702439 439A 1.711397 440A 1.724420 441A 1.733709 442A 1.739380 443A 1.741589 444A 1.753697 445A 1.757150 446A 1.764069 447A 1.766481 448A 1.771991 449A 1.786288 450A 1.798240 451A 1.801715 452A 1.815273 453A 1.818411 454A 1.831145 455A 1.836079 456A 1.843905 457A 1.857261 458A 1.860919 459A 1.869685 460A 1.875032 461A 1.881369 462A 1.894496 463A 1.898653 464A 1.911710 465A 1.917314 466A 1.930837 467A 1.954742 468A 1.962963 469A 1.969201 470A 1.978017 471A 1.982806 472A 1.990808 473A 2.007012 474A 2.020416 475A 2.037079 476A 2.045911 477A 2.058703 478A 2.071393 479A 2.074346 480A 2.082739 481A 2.087632 482A 2.108010 483A 2.113477 484A 2.124136 485A 2.130387 486A 2.154792 487A 2.167107 488A 2.186647 489A 2.208966 490A 2.215209 491A 2.220709 492A 2.227881 493A 2.263826 494A 2.279886 495A 2.284393 496A 2.297302 497A 2.344903 498A 2.372164 499A 2.408519 500A 2.415440 501A 2.425908 502A 2.451541 503A 2.473967 504A 2.537670 505A 2.556799 506A 2.585751 507A 2.601010 508A 2.614285 509A 2.644519 510A 2.673510 511A 2.713596 512A 2.730810 513A 2.739626 514A 2.749401 515A 2.766725 516A 2.791561 517A 2.810489 518A 2.834063 519A 2.838393 520A 2.858294 521A 2.870540 522A 2.884399 523A 2.888608 524A 2.891263 525A 2.906071 526A 2.919906 527A 2.935751 528A 2.940856 529A 2.948825 530A 2.960194 531A 2.973014 532A 2.983489 533A 2.991866 534A 3.004293 535A 3.017954 536A 3.023559 537A 3.039124 538A 3.041061 539A 3.049888 540A 3.055824 541A 3.062834 542A 3.078270 543A 3.082889 544A 3.092719 545A 3.101678 546A 3.106261 547A 3.110387 548A 3.121245 549A 3.126519 550A 3.141759 551A 3.148541 552A 3.157594 553A 3.170075 554A 3.172800 555A 3.182404 556A 3.195993 557A 3.204184 558A 3.208217 559A 3.221830 560A 3.225893 561A 3.237612 562A 3.240116 563A 3.246696 564A 3.256444 565A 3.271034 566A 3.274238 567A 3.281483 568A 3.302415 569A 3.311965 570A 3.321856 571A 3.324834 572A 3.328533 573A 3.331364 574A 3.341030 575A 3.347360 576A 3.351893 577A 3.364951 578A 3.367497 579A 3.373619 580A 3.375803 581A 3.382576 582A 3.392533 583A 3.402399 584A 3.413621 585A 3.419865 586A 3.430282 587A 3.434555 588A 3.444569 589A 3.448958 590A 3.461032 591A 3.472114 592A 3.485541 593A 3.491873 594A 3.493614 595A 3.506270 596A 3.513352 597A 3.523774 598A 3.532739 599A 3.537852 600A 3.542004 601A 3.563222 602A 3.566823 603A 3.577479 604A 3.588158 605A 3.592649 606A 3.601654 607A 3.607084 608A 3.612256 609A 3.635185 610A 3.644747 611A 3.655022 612A 3.664362 613A 3.665321 614A 3.670139 615A 3.684751 616A 3.691657 617A 3.706894 618A 3.710875 619A 3.715083 620A 3.728843 621A 3.748629 622A 3.753970 623A 3.764585 624A 3.783891 625A 3.799329 626A 3.807158 627A 3.809318 628A 3.821757 629A 3.847768 630A 3.850077 631A 3.861553 632A 3.872751 633A 3.885883 634A 3.893576 635A 3.911521 636A 3.931014 637A 3.941479 638A 3.948526 639A 3.955860 640A 3.971976 641A 3.978120 642A 3.990068 643A 3.997795 644A 4.013068 645A 4.023655 646A 4.033029 647A 4.047847 648A 4.054989 649A 4.062703 650A 4.074811 651A 4.094404 652A 4.101968 653A 4.115194 654A 4.124509 655A 4.134049 656A 4.143875 657A 4.161768 658A 4.174042 659A 4.187840 660A 4.197415 661A 4.212099 662A 4.225790 663A 4.249701 664A 4.258717 665A 4.264750 666A 4.279363 667A 4.286162 668A 4.298805 669A 4.308199 670A 4.311194 671A 4.322474 672A 4.327988 673A 4.335874 674A 4.349389 675A 4.359529 676A 4.366148 677A 4.380066 678A 4.395165 679A 4.409078 680A 4.418247 681A 4.437261 682A 4.456800 683A 4.465601 684A 4.476863 685A 4.484692 686A 4.497709 687A 4.511714 688A 4.517118 689A 4.528891 690A 4.537352 691A 4.561726 692A 4.568071 693A 4.580071 694A 4.606544 695A 4.619711 696A 4.624000 697A 4.636426 698A 4.653687 699A 4.665256 700A 4.675455 701A 4.681078 702A 4.692149 703A 4.704109 704A 4.716456 705A 4.720663 706A 4.745790 707A 4.752476 708A 4.774991 709A 4.787817 710A 4.792647 711A 4.800733 712A 4.809691 713A 4.811345 714A 4.835683 715A 4.842243 716A 4.850622 717A 4.876480 718A 4.889305 719A 4.891965 720A 4.908845 721A 4.922275 722A 4.933291 723A 4.947916 724A 4.959213 725A 4.980150 726A 4.993076 727A 5.010587 728A 5.019769 729A 5.028305 730A 5.054533 731A 5.069959 732A 5.078070 733A 5.086733 734A 5.115605 735A 5.129917 736A 5.141047 737A 5.147349 738A 5.163092 739A 5.181217 740A 5.183478 741A 5.202380 742A 5.219709 743A 5.240906 744A 5.255759 745A 5.275732 746A 5.289125 747A 5.296731 748A 5.306189 749A 5.323287 750A 5.344886 751A 5.358394 752A 5.370420 753A 5.375225 754A 5.403491 755A 5.434365 756A 5.450247 757A 5.463992 758A 5.482781 759A 5.509022 760A 5.512372 761A 5.538379 762A 5.554519 763A 5.558287 764A 5.571707 765A 5.637917 766A 5.655448 767A 5.672781 768A 5.684223 769A 5.735062 770A 5.759530 771A 5.842143 772A 5.866464 773A 5.899526 774A 5.927269 775A 5.987666 776A 6.009667 777A 6.023293 778A 6.029936 779A 6.071787 780A 6.106924 781A 6.120199 782A 6.133225 783A 6.157806 784A 6.208434 785A 6.212685 786A 6.269851 787A 6.285750 788A 6.296538 789A 6.369674 790A 6.409278 791A 6.427341 792A 6.471426 793A 6.518006 794A 6.578074 795A 6.745810 796A 16.147332 797A 16.397126 798A 16.405104 799A 16.578714 800A 17.330640 801A 17.562339 802A 18.775261 803A 19.017207 804A 19.516353 805A 20.441719 Beta Occupied: 1A -14.835313 2A -14.834399 3A -10.689661 4A -10.643840 5A -10.636326 6A -10.597557 7A -10.581688 8A -10.535047 9A -10.533818 10A -10.495621 11A -1.484651 12A -1.345144 13A -1.181267 14A -1.154732 15A -1.105408 16A -1.048251 17A -1.022353 18A -0.987937 19A -0.967531 20A -0.911659 21A -0.882644 22A -0.869932 23A -0.840508 24A -0.833164 25A -0.814308 26A -0.800696 27A -0.785874 28A -0.769443 29A -0.740427 30A -0.724048 31A -0.717191 32A -0.677046 33A -0.667761 34A -0.651871 35A -0.639599 36A -0.633773 37A -0.600075 Beta Virtual: 38A -0.561408 39A -0.346725 40A -0.313137 41A -0.261432 42A -0.251314 43A -0.237721 44A -0.233000 45A -0.219715 46A -0.213191 47A -0.204908 48A -0.201467 49A -0.195288 50A -0.184485 51A -0.180890 52A -0.173781 53A -0.169062 54A -0.166750 55A -0.160938 56A -0.154233 57A -0.150288 58A -0.147179 59A -0.137857 60A -0.133655 61A -0.127624 62A -0.125181 63A -0.122029 64A -0.117985 65A -0.112347 66A -0.110242 67A -0.107790 68A -0.103631 69A -0.102904 70A -0.099625 71A -0.097935 72A -0.093549 73A -0.092300 74A -0.089428 75A -0.088378 76A -0.082479 77A -0.076590 78A -0.075739 79A -0.073203 80A -0.071873 81A -0.071366 82A -0.067712 83A -0.066307 84A -0.058647 85A -0.057593 86A -0.054773 87A -0.053274 88A -0.048519 89A -0.046778 90A -0.044499 91A -0.041879 92A -0.037636 93A -0.036268 94A -0.035301 95A -0.028531 96A -0.026904 97A -0.022329 98A -0.015201 99A -0.011016 100A -0.007855 101A -0.003849 102A 0.000441 103A 0.001164 104A 0.002269 105A 0.006352 106A 0.009793 107A 0.013068 108A 0.016342 109A 0.021306 110A 0.021709 111A 0.024540 112A 0.030045 113A 0.031918 114A 0.037831 115A 0.039873 116A 0.042779 117A 0.047965 118A 0.052512 119A 0.060837 120A 0.064313 121A 0.066438 122A 0.068949 123A 0.071863 124A 0.073506 125A 0.082364 126A 0.083476 127A 0.089161 128A 0.091176 129A 0.093161 130A 0.098881 131A 0.100463 132A 0.102729 133A 0.107483 134A 0.113130 135A 0.115751 136A 0.118366 137A 0.121683 138A 0.126706 139A 0.128257 140A 0.130341 141A 0.134090 142A 0.137782 143A 0.140617 144A 0.142644 145A 0.145710 146A 0.150832 147A 0.151534 148A 0.153902 149A 0.155244 150A 0.158534 151A 0.161559 152A 0.165698 153A 0.169716 154A 0.171984 155A 0.177351 156A 0.179464 157A 0.186510 158A 0.187845 159A 0.189039 160A 0.196134 161A 0.202547 162A 0.203689 163A 0.209953 164A 0.214383 165A 0.217500 166A 0.220742 167A 0.223376 168A 0.225555 169A 0.229106 170A 0.233097 171A 0.235216 172A 0.238738 173A 0.245448 174A 0.248859 175A 0.250038 176A 0.254339 177A 0.260857 178A 0.267060 179A 0.269226 180A 0.271106 181A 0.274574 182A 0.280061 183A 0.283160 184A 0.286183 185A 0.292444 186A 0.295392 187A 0.302393 188A 0.308519 189A 0.311704 190A 0.315064 191A 0.316558 192A 0.321069 193A 0.328452 194A 0.330193 195A 0.337687 196A 0.342563 197A 0.345406 198A 0.352277 199A 0.357086 200A 0.362775 201A 0.368473 202A 0.379894 203A 0.383212 204A 0.389704 205A 0.390330 206A 0.394079 207A 0.397993 208A 0.403827 209A 0.408514 210A 0.417115 211A 0.421109 212A 0.424911 213A 0.428166 214A 0.434420 215A 0.435876 216A 0.440956 217A 0.453575 218A 0.456229 219A 0.459804 220A 0.467503 221A 0.472466 222A 0.477526 223A 0.478531 224A 0.486718 225A 0.488949 226A 0.493981 227A 0.498592 228A 0.502642 229A 0.505524 230A 0.509691 231A 0.516830 232A 0.519656 233A 0.526529 234A 0.529285 235A 0.533609 236A 0.538177 237A 0.538850 238A 0.542481 239A 0.549149 240A 0.555385 241A 0.560862 242A 0.561959 243A 0.565313 244A 0.568128 245A 0.579180 246A 0.583875 247A 0.587237 248A 0.592220 249A 0.596755 250A 0.600460 251A 0.601811 252A 0.607081 253A 0.610053 254A 0.613416 255A 0.620148 256A 0.624139 257A 0.632497 258A 0.637484 259A 0.642332 260A 0.647537 261A 0.650684 262A 0.654872 263A 0.659470 264A 0.661399 265A 0.670069 266A 0.679535 267A 0.682557 268A 0.689968 269A 0.691379 270A 0.699152 271A 0.702256 272A 0.711481 273A 0.713760 274A 0.716191 275A 0.717996 276A 0.722460 277A 0.729981 278A 0.733635 279A 0.739945 280A 0.745697 281A 0.751107 282A 0.756436 283A 0.760458 284A 0.764429 285A 0.766979 286A 0.771417 287A 0.774425 288A 0.777121 289A 0.781677 290A 0.791036 291A 0.794887 292A 0.798764 293A 0.808758 294A 0.814860 295A 0.817773 296A 0.819153 297A 0.826757 298A 0.830820 299A 0.834681 300A 0.842497 301A 0.849240 302A 0.855471 303A 0.862120 304A 0.866231 305A 0.869578 306A 0.873593 307A 0.880462 308A 0.887229 309A 0.893196 310A 0.900169 311A 0.907593 312A 0.909763 313A 0.912374 314A 0.913717 315A 0.916699 316A 0.926815 317A 0.934046 318A 0.936237 319A 0.941524 320A 0.947826 321A 0.950930 322A 0.956313 323A 0.967603 324A 0.969323 325A 0.977769 326A 0.985398 327A 0.992067 328A 0.995782 329A 1.006116 330A 1.007646 331A 1.010916 332A 1.013572 333A 1.020958 334A 1.029032 335A 1.039409 336A 1.045034 337A 1.055858 338A 1.062268 339A 1.062988 340A 1.067733 341A 1.069223 342A 1.078161 343A 1.085493 344A 1.090493 345A 1.100152 346A 1.107423 347A 1.109147 348A 1.112407 349A 1.120356 350A 1.131219 351A 1.135038 352A 1.151598 353A 1.156796 354A 1.158796 355A 1.165844 356A 1.170817 357A 1.180951 358A 1.182747 359A 1.189754 360A 1.194505 361A 1.198783 362A 1.204952 363A 1.213746 364A 1.219597 365A 1.221052 366A 1.221394 367A 1.228818 368A 1.238116 369A 1.241492 370A 1.246297 371A 1.249657 372A 1.259217 373A 1.263271 374A 1.270002 375A 1.270476 376A 1.275246 377A 1.279039 378A 1.284907 379A 1.288797 380A 1.294340 381A 1.303571 382A 1.307258 383A 1.316169 384A 1.319062 385A 1.328899 386A 1.329403 387A 1.335186 388A 1.344829 389A 1.348154 390A 1.354147 391A 1.359930 392A 1.367981 393A 1.371627 394A 1.377726 395A 1.380883 396A 1.389338 397A 1.393929 398A 1.406936 399A 1.410726 400A 1.423491 401A 1.429914 402A 1.435062 403A 1.439357 404A 1.443084 405A 1.450340 406A 1.462632 407A 1.465235 408A 1.478223 409A 1.487636 410A 1.492367 411A 1.500196 412A 1.504574 413A 1.506186 414A 1.516467 415A 1.522818 416A 1.525377 417A 1.542157 418A 1.547375 419A 1.550171 420A 1.561343 421A 1.563242 422A 1.573577 423A 1.579358 424A 1.587932 425A 1.594529 426A 1.595189 427A 1.595966 428A 1.613697 429A 1.620756 430A 1.633427 431A 1.638961 432A 1.651725 433A 1.663270 434A 1.667270 435A 1.676041 436A 1.685501 437A 1.700872 438A 1.704009 439A 1.714005 440A 1.726603 441A 1.735958 442A 1.741155 443A 1.743795 444A 1.755690 445A 1.760172 446A 1.766582 447A 1.769395 448A 1.775038 449A 1.789198 450A 1.800983 451A 1.804411 452A 1.817444 453A 1.820755 454A 1.833609 455A 1.838416 456A 1.845922 457A 1.859951 458A 1.863124 459A 1.871441 460A 1.877380 461A 1.883591 462A 1.897171 463A 1.900854 464A 1.913988 465A 1.919256 466A 1.932806 467A 1.957158 468A 1.966047 469A 1.970917 470A 1.980558 471A 1.985648 472A 1.993762 473A 2.009568 474A 2.023080 475A 2.040082 476A 2.048272 477A 2.061145 478A 2.072912 479A 2.076533 480A 2.084939 481A 2.089554 482A 2.110957 483A 2.116932 484A 2.126552 485A 2.133234 486A 2.157404 487A 2.171320 488A 2.189506 489A 2.212350 490A 2.217684 491A 2.223006 492A 2.230096 493A 2.266258 494A 2.282733 495A 2.286818 496A 2.299960 497A 2.347009 498A 2.374502 499A 2.411739 500A 2.418925 501A 2.428319 502A 2.456249 503A 2.476524 504A 2.547664 505A 2.562657 506A 2.589051 507A 2.604672 508A 2.619168 509A 2.648219 510A 2.680964 511A 2.718390 512A 2.740661 513A 2.744892 514A 2.757503 515A 2.770657 516A 2.799893 517A 2.817673 518A 2.837089 519A 2.843523 520A 2.861856 521A 2.875273 522A 2.889245 523A 2.893377 524A 2.895318 525A 2.911562 526A 2.924771 527A 2.942640 528A 2.947210 529A 2.954164 530A 2.964379 531A 2.978173 532A 2.986984 533A 2.997593 534A 3.009266 535A 3.022064 536A 3.028979 537A 3.041288 538A 3.047227 539A 3.053827 540A 3.060265 541A 3.066893 542A 3.082558 543A 3.086942 544A 3.099125 545A 3.106113 546A 3.110046 547A 3.114031 548A 3.125056 549A 3.130430 550A 3.145535 551A 3.152680 552A 3.161522 553A 3.173712 554A 3.177850 555A 3.186908 556A 3.199153 557A 3.207840 558A 3.212625 559A 3.225989 560A 3.229473 561A 3.241360 562A 3.244062 563A 3.251019 564A 3.260395 565A 3.275798 566A 3.277810 567A 3.286056 568A 3.306937 569A 3.315333 570A 3.324732 571A 3.328246 572A 3.332370 573A 3.335388 574A 3.344427 575A 3.351356 576A 3.355163 577A 3.368469 578A 3.371831 579A 3.377975 580A 3.380900 581A 3.385746 582A 3.396104 583A 3.407237 584A 3.416812 585A 3.424129 586A 3.434432 587A 3.439675 588A 3.447347 589A 3.452416 590A 3.464917 591A 3.476197 592A 3.489473 593A 3.494842 594A 3.497819 595A 3.510188 596A 3.516240 597A 3.527210 598A 3.536352 599A 3.541059 600A 3.545490 601A 3.566744 602A 3.570425 603A 3.581818 604A 3.591270 605A 3.596387 606A 3.605534 607A 3.609280 608A 3.616016 609A 3.638471 610A 3.646950 611A 3.659376 612A 3.668193 613A 3.669042 614A 3.672829 615A 3.687281 616A 3.695377 617A 3.711339 618A 3.714646 619A 3.718034 620A 3.731630 621A 3.751415 622A 3.756470 623A 3.768926 624A 3.787557 625A 3.803098 626A 3.810858 627A 3.812913 628A 3.825546 629A 3.850583 630A 3.852941 631A 3.865189 632A 3.876210 633A 3.887462 634A 3.897548 635A 3.914211 636A 3.933742 637A 3.944333 638A 3.950511 639A 3.959243 640A 3.975442 641A 3.981365 642A 3.992395 643A 3.999941 644A 4.015267 645A 4.025981 646A 4.035925 647A 4.050614 648A 4.057749 649A 4.065887 650A 4.077194 651A 4.098368 652A 4.104837 653A 4.117468 654A 4.126767 655A 4.136406 656A 4.146995 657A 4.164183 658A 4.174872 659A 4.188615 660A 4.201430 661A 4.216140 662A 4.230034 663A 4.252969 664A 4.262135 665A 4.266963 666A 4.283414 667A 4.288408 668A 4.303202 669A 4.310784 670A 4.314894 671A 4.326704 672A 4.330609 673A 4.339066 674A 4.352126 675A 4.361948 676A 4.369167 677A 4.382409 678A 4.397683 679A 4.411823 680A 4.420572 681A 4.439015 682A 4.458361 683A 4.467645 684A 4.478442 685A 4.488631 686A 4.500398 687A 4.514347 688A 4.520418 689A 4.531574 690A 4.540206 691A 4.563853 692A 4.571324 693A 4.585526 694A 4.609368 695A 4.622693 696A 4.625248 697A 4.640187 698A 4.655526 699A 4.667984 700A 4.677684 701A 4.683483 702A 4.693401 703A 4.705612 704A 4.717878 705A 4.723866 706A 4.748690 707A 4.755985 708A 4.777206 709A 4.791195 710A 4.795313 711A 4.804074 712A 4.810987 713A 4.813629 714A 4.839322 715A 4.844393 716A 4.851823 717A 4.879146 718A 4.892190 719A 4.894321 720A 4.912356 721A 4.925313 722A 4.936775 723A 4.950210 724A 4.961847 725A 4.981431 726A 4.994736 727A 5.013842 728A 5.021809 729A 5.029746 730A 5.058119 731A 5.072474 732A 5.079864 733A 5.088180 734A 5.118492 735A 5.131886 736A 5.143742 737A 5.148885 738A 5.166483 739A 5.182978 740A 5.185886 741A 5.205075 742A 5.221745 743A 5.242256 744A 5.257815 745A 5.278045 746A 5.291620 747A 5.300179 748A 5.307300 749A 5.325816 750A 5.346340 751A 5.360879 752A 5.372628 753A 5.377123 754A 5.404611 755A 5.438266 756A 5.452723 757A 5.463509 758A 5.485324 759A 5.510017 760A 5.514213 761A 5.540787 762A 5.558620 763A 5.560772 764A 5.573908 765A 5.639210 766A 5.657803 767A 5.675905 768A 5.686936 769A 5.738628 770A 5.761870 771A 5.842738 772A 5.868037 773A 5.900891 774A 5.928504 775A 5.991041 776A 6.012748 777A 6.025346 778A 6.032148 779A 6.072936 780A 6.107865 781A 6.121800 782A 6.136703 783A 6.158242 784A 6.209696 785A 6.215978 786A 6.273808 787A 6.290544 788A 6.298167 789A 6.372435 790A 6.412144 791A 6.428150 792A 6.472278 793A 6.519304 794A 6.579095 795A 6.747344 796A 16.149397 797A 16.398124 798A 16.407170 799A 16.581537 800A 17.331947 801A 17.563626 802A 18.777204 803A 19.019661 804A 19.518071 805A 20.444810 Final Occupation by Irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS Final Energy: -422.26734811993890 => Energetics <= Nuclear Repulsion Energy = 545.9317710271684518 One-Electron Energy = -1625.5765476732926800 Two-Electron Energy = 704.3002488449715202 DFT Exchange-Correlation Energy = -46.9228203187862363 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -422.2673481199389585 UHF NO Occupations: HONO-2 : 36 A 1.9991136 HONO-1 : 37 A 1.9976950 HONO-0 : 38 A 1.0000000 LUNO+0 : 39 A 0.0023050 LUNO+1 : 40 A 0.0008864 LUNO+2 : 41 A 0.0001511 LUNO+3 : 42 A 0.0001102 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 182.3617079 -186.1814030 -3.8196951 Dipole Y : -64.2651047 65.9781281 1.7130234 Dipole Z : 343.9739160 -352.5483430 -8.5744269 Magnitude : 9.5417670 ------------------------------------------------------------------------------------ *** tstop() called on cpn3221 at Mon Jan 26 12:58:33 2026 Module time: user time = 5500.47 seconds = 91.67 minutes system time = 58.29 seconds = 0.97 minutes total time = 119 seconds = 1.98 minutes Total time: user time = 8071.18 seconds = 134.52 minutes system time = 111.04 seconds = 1.85 minutes total time = 184 seconds = 3.07 minutes GRAC (Monomer B) Computing GRAC shift for Monomer B using SINGLE... ==> GRAC Monomer B Given Molecule: charge=1 mult=1 <== => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on cpn3221 *** at Mon Jan 26 12:58:33 2026 => Loading Basis Set <= Name: ANONYMOUSF3AA6F0A Role: ORBITAL Keyword: BASIS atoms 1-3, 9, 12, 15, 19, 22 entry C line 239 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 4, 8 entry N line 285 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25 entry H line 40 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 48 Threads, 238418 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.066831101204 -2.928729985198 2.052912982185 12.000000000000 C 2.389818625556 -2.456294863354 2.676526061785 12.000000000000 C 0.008759663465 -1.851586679502 5.983546781336 12.000000000000 N -1.540815173595 -2.399605385056 4.093820655879 14.003074004430 H -0.728232372730 -3.646827934879 0.125398683698 1.007825032230 H 4.090560611139 -2.645268193996 1.542693277791 1.007825032230 H -0.501460040929 -1.246871295794 7.835484733765 1.007825032230 N 2.408719930824 -1.851586679502 5.265456050409 14.003074004430 C 4.751976282378 -1.568124869403 6.796129601098 12.000000000000 H 4.222855272716 -0.925621312665 8.742545185957 1.007825032230 H 5.848020893343 -3.287778969487 6.985099322363 1.007825032230 C 6.622801102568 0.378290734353 5.794577060072 12.000000000000 H 7.888928567036 0.964108422170 7.381940070161 1.007825032230 H 8.058997001929 -0.642159502565 4.509562708945 1.007825032230 C -4.243124118815 -3.098805638845 4.150510134176 12.000000000000 H -5.093509511319 -3.061010247062 2.279685313987 1.007825032230 H -4.318714883484 -5.177501485568 4.566252187243 1.007825032230 H -5.528138451044 -2.172840272008 5.548903423001 1.007825032230 C 5.526770910214 2.721550695284 4.774123213776 12.000000000000 H 4.525203950576 3.855387088654 6.304796764465 1.007825032230 H 4.166151375808 2.192426076245 3.262343749602 1.007825032230 C 7.227512895796 4.384511707694 3.319026028043 12.000000000000 H 8.909367994721 4.951428090242 4.433971944276 1.007825032230 H 7.794436497098 3.515239409634 1.504897886008 1.007825032230 H 6.301565538049 6.179752963070 2.978889158256 1.007825032230 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e Running in c1 symmetry. Rotational constants: A = 0.02673 B = 0.01251 C = 0.00913 [cm^-1] Rotational constants: A = 801.28219 B = 375.09642 C = 273.60999 [MHz] Nuclear repulsion = 542.894644670349749 Charge = 1 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== -AO BASIS SET INFORMATION: Name = ANONYMOUSF3AA6F0A Blend = AUG-CC-PVTZ Total number of shells = 275 Number of primitives = 465 Number of AO = 925 Number of SO = 805 Maximum AM = 3 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 19s 6p 3d 2f // 5s 4p 3d 2f 2 C 19s 6p 3d 2f // 5s 4p 3d 2f 3 C 19s 6p 3d 2f // 5s 4p 3d 2f 4 N 19s 6p 3d 2f // 5s 4p 3d 2f 5 H 6s 3p 2d // 4s 3p 2d 6 H 6s 3p 2d // 4s 3p 2d 7 H 6s 3p 2d // 4s 3p 2d 8 N 19s 6p 3d 2f // 5s 4p 3d 2f 9 C 19s 6p 3d 2f // 5s 4p 3d 2f 10 H 6s 3p 2d // 4s 3p 2d 11 H 6s 3p 2d // 4s 3p 2d 12 C 19s 6p 3d 2f // 5s 4p 3d 2f 13 H 6s 3p 2d // 4s 3p 2d 14 H 6s 3p 2d // 4s 3p 2d 15 C 19s 6p 3d 2f // 5s 4p 3d 2f 16 H 6s 3p 2d // 4s 3p 2d 17 H 6s 3p 2d // 4s 3p 2d 18 H 6s 3p 2d // 4s 3p 2d 19 C 19s 6p 3d 2f // 5s 4p 3d 2f 20 H 6s 3p 2d // 4s 3p 2d 21 H 6s 3p 2d // 4s 3p 2d 22 C 19s 6p 3d 2f // 5s 4p 3d 2f 23 H 6s 3p 2d // 4s 3p 2d 24 H 6s 3p 2d // 4s 3p 2d 25 H 6s 3p 2d // 4s 3p 2d ==> AO Basis Functions <== [ ANONYMOUSF3AA6F0A ] spherical **** C 1 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 2 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 3 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** N 4 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** H 5 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 6 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 7 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** N 8 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** C 9 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 10 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 11 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 12 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 13 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 14 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 15 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 16 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 17 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 18 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 19 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 20 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 21 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 22 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 23 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 24 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 25 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** ==> DFT Potential <== => LibXC <= Version 7.0.0 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => XC_HYB_GGA_XC_PBEH Functional <= PBEH (PBE0) C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) GGA = TRUE Meta = FALSE LRC = FALSE Alpha = 1.000000E+00 Omega = 0.000000E+00 > Parameters < => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 526026 Total Blocks = 3793 Max Points = 256 Max Functions = 716 Weights Tolerance = 1.00E-15 > Grid Details < Atom: 0, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 1, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 2, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 3, Nrad = 75, Alpha = 1.228E+00: Node: 0, R = 2.083E+01, WR = 2.334E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.709E+01, WR = 7.886E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.490E+01, WR = 4.012E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.334E+01, WR = 2.423E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.212E+01, WR = 1.608E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.112E+01, WR = 1.134E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.027E+01, WR = 8.328E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 9.532E+00, WR = 6.303E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 8.877E+00, WR = 4.878E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.289E+00, WR = 3.840E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 7.755E+00, WR = 3.064E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.267E+00, WR = 2.471E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 6.817E+00, WR = 2.010E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.401E+00, WR = 1.645E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.013E+00, WR = 1.354E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 5.650E+00, WR = 1.119E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.311E+00, WR = 9.281E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 4.992E+00, WR = 7.714E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 4.691E+00, WR = 6.423E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.407E+00, WR = 5.355E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.139E+00, WR = 4.467E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 3.886E+00, WR = 3.726E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.646E+00, WR = 3.107E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.418E+00, WR = 2.590E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.202E+00, WR = 2.156E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 2.997E+00, WR = 1.792E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 2.803E+00, WR = 1.487E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.618E+00, WR = 1.232E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.443E+00, WR = 1.018E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.277E+00, WR = 8.386E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.120E+00, WR = 6.890E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.970E+00, WR = 5.643E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.829E+00, WR = 4.605E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.695E+00, WR = 3.743E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.568E+00, WR = 3.031E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.448E+00, WR = 2.443E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.335E+00, WR = 1.959E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.228E+00, WR = 1.564E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.127E+00, WR = 1.241E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.033E+00, WR = 9.793E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 9.436E-01, WR = 7.679E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 8.601E-01, WR = 5.982E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 7.818E-01, WR = 4.626E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.086E-01, WR = 3.551E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.403E-01, WR = 2.703E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 5.767E-01, WR = 2.040E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.175E-01, WR = 1.525E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.627E-01, WR = 1.129E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.120E-01, WR = 8.265E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.653E-01, WR = 5.981E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.223E-01, WR = 4.274E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 2.830E-01, WR = 3.012E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.471E-01, WR = 2.092E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.144E-01, WR = 1.429E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.848E-01, WR = 9.593E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.582E-01, WR = 6.314E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.343E-01, WR = 4.068E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.130E-01, WR = 2.559E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 9.414E-02, WR = 1.567E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 7.757E-02, WR = 9.318E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.312E-02, WR = 5.356E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.063E-02, WR = 2.963E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 3.996E-02, WR = 1.568E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.094E-02, WR = 7.888E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.343E-02, WR = 3.736E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.727E-02, WR = 1.648E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.233E-02, WR = 6.665E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 8.462E-03, WR = 2.422E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.521E-03, WR = 7.688E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.372E-03, WR = 2.043E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.882E-03, WR = 4.262E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.214E-04, WR = 6.258E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.670E-04, WR = 5.274E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.003E-04, WR = 1.614E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.091E-05, WR = 4.159E-15, Nsphere = 302, Lsphere = 14 Atom: 4, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 5, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 6, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 7, Nrad = 75, Alpha = 1.228E+00: Node: 0, R = 2.083E+01, WR = 2.334E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.709E+01, WR = 7.886E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.490E+01, WR = 4.012E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.334E+01, WR = 2.423E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.212E+01, WR = 1.608E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.112E+01, WR = 1.134E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.027E+01, WR = 8.328E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 9.532E+00, WR = 6.303E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 8.877E+00, WR = 4.878E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.289E+00, WR = 3.840E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 7.755E+00, WR = 3.064E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.267E+00, WR = 2.471E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 6.817E+00, WR = 2.010E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.401E+00, WR = 1.645E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.013E+00, WR = 1.354E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 5.650E+00, WR = 1.119E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.311E+00, WR = 9.281E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 4.992E+00, WR = 7.714E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 4.691E+00, WR = 6.423E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.407E+00, WR = 5.355E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.139E+00, WR = 4.467E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 3.886E+00, WR = 3.726E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.646E+00, WR = 3.107E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.418E+00, WR = 2.590E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.202E+00, WR = 2.156E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 2.997E+00, WR = 1.792E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 2.803E+00, WR = 1.487E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.618E+00, WR = 1.232E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.443E+00, WR = 1.018E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.277E+00, WR = 8.386E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.120E+00, WR = 6.890E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.970E+00, WR = 5.643E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.829E+00, WR = 4.605E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.695E+00, WR = 3.743E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.568E+00, WR = 3.031E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.448E+00, WR = 2.443E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.335E+00, WR = 1.959E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.228E+00, WR = 1.564E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.127E+00, WR = 1.241E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.033E+00, WR = 9.793E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 9.436E-01, WR = 7.679E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 8.601E-01, WR = 5.982E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 7.818E-01, WR = 4.626E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.086E-01, WR = 3.551E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.403E-01, WR = 2.703E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 5.767E-01, WR = 2.040E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.175E-01, WR = 1.525E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.627E-01, WR = 1.129E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.120E-01, WR = 8.265E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.653E-01, WR = 5.981E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.223E-01, WR = 4.274E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 2.830E-01, WR = 3.012E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.471E-01, WR = 2.092E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.144E-01, WR = 1.429E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.848E-01, WR = 9.593E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.582E-01, WR = 6.314E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.343E-01, WR = 4.068E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.130E-01, WR = 2.559E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 9.414E-02, WR = 1.567E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 7.757E-02, WR = 9.318E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.312E-02, WR = 5.356E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.063E-02, WR = 2.963E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 3.996E-02, WR = 1.568E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.094E-02, WR = 7.888E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.343E-02, WR = 3.736E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.727E-02, WR = 1.648E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.233E-02, WR = 6.665E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 8.462E-03, WR = 2.422E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.521E-03, WR = 7.688E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.372E-03, WR = 2.043E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.882E-03, WR = 4.262E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.214E-04, WR = 6.258E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.670E-04, WR = 5.274E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.003E-04, WR = 1.614E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.091E-05, WR = 4.159E-15, Nsphere = 302, Lsphere = 14 Atom: 8, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 9, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 10, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 11, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 12, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 13, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 14, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 15, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 16, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 17, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 18, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 19, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 20, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 21, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 22, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 23, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 24, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 => Loading Basis Set <= Name: ANONYMOUS10B4B062 Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 9, 12, 15, 19, 22 entry C line 162 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4, 8 entry N line 224 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25 entry H line 70 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 7.988 GiB; user supplied 166.249 GiB. SCF_SUBTYPE=INCORE selected. In-core MEM_DF algorithm will be used. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 48 Memory [MiB]: 170238 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 8.9672 Fitting Condition: 1E-10 => Auxiliary Basis Set <= -AO BASIS SET INFORMATION: Name = ANONYMOUS10B4B062 Blend = AUG-CC-PVTZ-JKFIT Total number of shells = 510 Number of primitives = 510 Number of AO = 2135 Number of SO = 1730 Maximum AM = 4 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 2 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 3 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 4 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 5 H 5s 4p 3d 2f // 5s 4p 3d 2f 6 H 5s 4p 3d 2f // 5s 4p 3d 2f 7 H 5s 4p 3d 2f // 5s 4p 3d 2f 8 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 9 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 10 H 5s 4p 3d 2f // 5s 4p 3d 2f 11 H 5s 4p 3d 2f // 5s 4p 3d 2f 12 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 13 H 5s 4p 3d 2f // 5s 4p 3d 2f 14 H 5s 4p 3d 2f // 5s 4p 3d 2f 15 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 16 H 5s 4p 3d 2f // 5s 4p 3d 2f 17 H 5s 4p 3d 2f // 5s 4p 3d 2f 18 H 5s 4p 3d 2f // 5s 4p 3d 2f 19 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 20 H 5s 4p 3d 2f // 5s 4p 3d 2f 21 H 5s 4p 3d 2f // 5s 4p 3d 2f 22 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 23 H 5s 4p 3d 2f // 5s 4p 3d 2f 24 H 5s 4p 3d 2f // 5s 4p 3d 2f 25 H 5s 4p 3d 2f // 5s 4p 3d 2f ==> AO Basis Functions <== [ ANONYMOUS10B4B062 ] spherical **** C 1 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 2 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 3 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** N 4 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** H 5 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 6 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 7 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** N 8 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** C 9 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 10 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 11 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 12 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 13 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 14 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 15 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 16 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 17 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 18 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 19 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 20 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 21 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 22 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 23 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 24 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 25 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** Cached 100.0% of DFT collocation blocks in 8.374 [GiB]. Minimum eigenvalue in the overlap matrix is 1.4236918193E-06. Reciprocal condition number of the overlap matrix is 6.4052168258E-08. Using symmetric orthogonalization. MO non-orthonormality 4.998176e-19 ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 805 805 ------------------------- Total 805 805 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -403.80576120695275 -4.03806e+02 0.00000e+00 Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 1: -203.24387415844961 2.00562e+02 6.27840e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 2: -249.40216332232114 -4.61583e+01 2.14821e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 3: -347.91905688499821 -9.85169e+01 1.29561e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 4: -333.24040087449117 1.46787e+01 1.36153e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 5: -363.92867049797582 -3.06883e+01 1.15679e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 6: -362.74730678547087 1.18136e+00 1.14185e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 7: -364.56388597163328 -1.81658e+00 1.15084e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 8: -365.63050520871218 -1.06662e+00 1.13827e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 9: -364.39480531775166 1.23570e+00 1.14552e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 10: -364.41764607313735 -2.28408e-02 1.14470e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 11: -365.19411740757221 -7.76471e-01 1.13593e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 12: -164.97340105147191 2.00221e+02 1.83388e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 13: -344.67457442997545 -1.79701e+02 1.03961e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 14: -336.98167155101356 7.69290e+00 1.08776e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 15: -397.52939954910664 -6.05477e+01 6.92355e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 16: -379.54278242800490 1.79866e+01 8.23451e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 17: -422.40499352284166 -4.28622e+01 1.03071e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 18: -422.44284586982661 -3.78523e-02 1.02854e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 19: -422.76460129440790 -3.21755e-01 1.66285e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 20: -422.77163316047796 -7.03187e-03 6.73706e-05 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 21: -422.77292321388848 -1.29005e-03 1.74100e-05 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 22: -422.77300621514667 -8.30013e-05 9.24063e-06 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 23: -422.77302923056578 -2.30154e-05 2.31753e-06 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 24: -422.77303051547506 -1.28491e-06 8.87750e-07 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 25: -422.77303073062592 -2.15151e-07 2.22135e-07 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 26: -422.77303074058909 -9.96317e-09 1.34870e-07 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 27: -422.77303074545244 -4.86335e-09 2.02645e-08 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 28: -422.77303074557005 -1.17609e-10 7.94539e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 75.9999745009 ; deviation = -2.550e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.654189 2A -14.647407 3A -10.488753 4A -10.444943 5A -10.439781 6A -10.437187 7A -10.431639 8A -10.366270 9A -10.344057 10A -10.315527 11A -1.270302 12A -1.148098 13A -0.988550 14A -0.970090 15A -0.933268 16A -0.892432 17A -0.830869 18A -0.808140 19A -0.788387 20A -0.746483 21A -0.707921 22A -0.682568 23A -0.660004 24A -0.647465 25A -0.634326 26A -0.625229 27A -0.613564 28A -0.608284 29A -0.580824 30A -0.570758 31A -0.564118 32A -0.533916 33A -0.505374 34A -0.486449 35A -0.472773 36A -0.459628 37A -0.446925 38A -0.436432 Virtual: 39A -0.183112 40A -0.150004 41A -0.124438 42A -0.109006 43A -0.104605 44A -0.091306 45A -0.090435 46A -0.086167 47A -0.083554 48A -0.070887 49A -0.069785 50A -0.063217 51A -0.058304 52A -0.054314 53A -0.048605 54A -0.043805 55A -0.039517 56A -0.033996 57A -0.030949 58A -0.025142 59A -0.022464 60A -0.021067 61A -0.018200 62A -0.017008 63A -0.013749 64A -0.009780 65A -0.007604 66A -0.004066 67A -0.003403 68A 0.002349 69A 0.004591 70A 0.007027 71A 0.008830 72A 0.012171 73A 0.014545 74A 0.016675 75A 0.021483 76A 0.024147 77A 0.024985 78A 0.028563 79A 0.031925 80A 0.036156 81A 0.039099 82A 0.043125 83A 0.046937 84A 0.047612 85A 0.051626 86A 0.053798 87A 0.058101 88A 0.065425 89A 0.067070 90A 0.071186 91A 0.073162 92A 0.076144 93A 0.079899 94A 0.087270 95A 0.089708 96A 0.090075 97A 0.094933 98A 0.097232 99A 0.106358 100A 0.107284 101A 0.111159 102A 0.112712 103A 0.114178 104A 0.116977 105A 0.119898 106A 0.126209 107A 0.130129 108A 0.134209 109A 0.135723 110A 0.138430 111A 0.140916 112A 0.148625 113A 0.153935 114A 0.157756 115A 0.162205 116A 0.162927 117A 0.166965 118A 0.170454 119A 0.178307 120A 0.181856 121A 0.185075 122A 0.189029 123A 0.194540 124A 0.195284 125A 0.200749 126A 0.201745 127A 0.205263 128A 0.209289 129A 0.213448 130A 0.217310 131A 0.221254 132A 0.224785 133A 0.225840 134A 0.230507 135A 0.237670 136A 0.239765 137A 0.243367 138A 0.245810 139A 0.248826 140A 0.251451 141A 0.255245 142A 0.257345 143A 0.261214 144A 0.266416 145A 0.267839 146A 0.270458 147A 0.273480 148A 0.278653 149A 0.281159 150A 0.283751 151A 0.286185 152A 0.291883 153A 0.292915 154A 0.299396 155A 0.300977 156A 0.305069 157A 0.311860 158A 0.314493 159A 0.316349 160A 0.319697 161A 0.323181 162A 0.326712 163A 0.329743 164A 0.333655 165A 0.337181 166A 0.342654 167A 0.344848 168A 0.348109 169A 0.351598 170A 0.355328 171A 0.360225 172A 0.363486 173A 0.367472 174A 0.370889 175A 0.375396 176A 0.379465 177A 0.380425 178A 0.388576 179A 0.396276 180A 0.401027 181A 0.404425 182A 0.407741 183A 0.415298 184A 0.421095 185A 0.422842 186A 0.425096 187A 0.433780 188A 0.438446 189A 0.442054 190A 0.444676 191A 0.445603 192A 0.447364 193A 0.453826 194A 0.456808 195A 0.460876 196A 0.469822 197A 0.478305 198A 0.479012 199A 0.482652 200A 0.489504 201A 0.493824 202A 0.499973 203A 0.505052 204A 0.509528 205A 0.514036 206A 0.517979 207A 0.525327 208A 0.532673 209A 0.538109 210A 0.543710 211A 0.546512 212A 0.551006 213A 0.561324 214A 0.568575 215A 0.570575 216A 0.577901 217A 0.581885 218A 0.589572 219A 0.596480 220A 0.601598 221A 0.607447 222A 0.609241 223A 0.615787 224A 0.622064 225A 0.623513 226A 0.626543 227A 0.635781 228A 0.640597 229A 0.645864 230A 0.647733 231A 0.651107 232A 0.655517 233A 0.663742 234A 0.666727 235A 0.670227 236A 0.674706 237A 0.680279 238A 0.684206 239A 0.687100 240A 0.691985 241A 0.698499 242A 0.703868 243A 0.706202 244A 0.711693 245A 0.717106 246A 0.720335 247A 0.723971 248A 0.727132 249A 0.729430 250A 0.737517 251A 0.738370 252A 0.743287 253A 0.747247 254A 0.752027 255A 0.756291 256A 0.769487 257A 0.770955 258A 0.771855 259A 0.782487 260A 0.787687 261A 0.792212 262A 0.794591 263A 0.801928 264A 0.805947 265A 0.812660 266A 0.815391 267A 0.819440 268A 0.820689 269A 0.828021 270A 0.836401 271A 0.837902 272A 0.840383 273A 0.851796 274A 0.859451 275A 0.863398 276A 0.868105 277A 0.873918 278A 0.878126 279A 0.883073 280A 0.887915 281A 0.891689 282A 0.897410 283A 0.902045 284A 0.905606 285A 0.908502 286A 0.915918 287A 0.919091 288A 0.923392 289A 0.928786 290A 0.931218 291A 0.938019 292A 0.939116 293A 0.946165 294A 0.950640 295A 0.952328 296A 0.959369 297A 0.968970 298A 0.972304 299A 0.975547 300A 0.984587 301A 0.990973 302A 1.005181 303A 1.006660 304A 1.011385 305A 1.017091 306A 1.018414 307A 1.027344 308A 1.033416 309A 1.036510 310A 1.045525 311A 1.046715 312A 1.053167 313A 1.054949 314A 1.064989 315A 1.067667 316A 1.070106 317A 1.081717 318A 1.084957 319A 1.092091 320A 1.096442 321A 1.106382 322A 1.109153 323A 1.110880 324A 1.117560 325A 1.124495 326A 1.131523 327A 1.135745 328A 1.140155 329A 1.150739 330A 1.154464 331A 1.161485 332A 1.163267 333A 1.169641 334A 1.179805 335A 1.183875 336A 1.187752 337A 1.192040 338A 1.196494 339A 1.199154 340A 1.208952 341A 1.214089 342A 1.226688 343A 1.231553 344A 1.233479 345A 1.241060 346A 1.247627 347A 1.251473 348A 1.258481 349A 1.266778 350A 1.272167 351A 1.275002 352A 1.281406 353A 1.284490 354A 1.294795 355A 1.303881 356A 1.307711 357A 1.314862 358A 1.324365 359A 1.328770 360A 1.333883 361A 1.341941 362A 1.351179 363A 1.352821 364A 1.358622 365A 1.367910 366A 1.373609 367A 1.376370 368A 1.382764 369A 1.386399 370A 1.396663 371A 1.398476 372A 1.405103 373A 1.411883 374A 1.414782 375A 1.416604 376A 1.433851 377A 1.436698 378A 1.440830 379A 1.452894 380A 1.456362 381A 1.463668 382A 1.469516 383A 1.471202 384A 1.474692 385A 1.480560 386A 1.489048 387A 1.492646 388A 1.495960 389A 1.501684 390A 1.510092 391A 1.515819 392A 1.518999 393A 1.526909 394A 1.534731 395A 1.547563 396A 1.550138 397A 1.553226 398A 1.555521 399A 1.559868 400A 1.568418 401A 1.574238 402A 1.578706 403A 1.580595 404A 1.597446 405A 1.598594 406A 1.611239 407A 1.620053 408A 1.627204 409A 1.636369 410A 1.644357 411A 1.648398 412A 1.656113 413A 1.658492 414A 1.667287 415A 1.671941 416A 1.676345 417A 1.685467 418A 1.693728 419A 1.702475 420A 1.708220 421A 1.713692 422A 1.721302 423A 1.725549 424A 1.734900 425A 1.741340 426A 1.758702 427A 1.766249 428A 1.776927 429A 1.785241 430A 1.786849 431A 1.799870 432A 1.805209 433A 1.822356 434A 1.826422 435A 1.827641 436A 1.842531 437A 1.846690 438A 1.859675 439A 1.866835 440A 1.871141 441A 1.881693 442A 1.894094 443A 1.897163 444A 1.901037 445A 1.910518 446A 1.920265 447A 1.926963 448A 1.936243 449A 1.943235 450A 1.950024 451A 1.953792 452A 1.967268 453A 1.980271 454A 1.990436 455A 2.001533 456A 2.006985 457A 2.010244 458A 2.022275 459A 2.033150 460A 2.044165 461A 2.053007 462A 2.060330 463A 2.066257 464A 2.072233 465A 2.087436 466A 2.101373 467A 2.109872 468A 2.126805 469A 2.129328 470A 2.151445 471A 2.157501 472A 2.165765 473A 2.174585 474A 2.185354 475A 2.194298 476A 2.217623 477A 2.222863 478A 2.234211 479A 2.236061 480A 2.243491 481A 2.255655 482A 2.262591 483A 2.276642 484A 2.289290 485A 2.305255 486A 2.319089 487A 2.336801 488A 2.343314 489A 2.354992 490A 2.372740 491A 2.397896 492A 2.412901 493A 2.420353 494A 2.430137 495A 2.448596 496A 2.465303 497A 2.495015 498A 2.510617 499A 2.535999 500A 2.584104 501A 2.599068 502A 2.643108 503A 2.681603 504A 2.695772 505A 2.708694 506A 2.760095 507A 2.796146 508A 2.803392 509A 2.821617 510A 2.845753 511A 2.859439 512A 2.910112 513A 2.913191 514A 2.930353 515A 2.940021 516A 2.953380 517A 2.968517 518A 2.983506 519A 3.009681 520A 3.015624 521A 3.030063 522A 3.045971 523A 3.058153 524A 3.063685 525A 3.072052 526A 3.081613 527A 3.089178 528A 3.095520 529A 3.107981 530A 3.119513 531A 3.136273 532A 3.139145 533A 3.162268 534A 3.172677 535A 3.184655 536A 3.189991 537A 3.194955 538A 3.206609 539A 3.208937 540A 3.219016 541A 3.235564 542A 3.250112 543A 3.251691 544A 3.257694 545A 3.266697 546A 3.276618 547A 3.286593 548A 3.298646 549A 3.304742 550A 3.315139 551A 3.322175 552A 3.322600 553A 3.332537 554A 3.351365 555A 3.360810 556A 3.365356 557A 3.368722 558A 3.375457 559A 3.379679 560A 3.384525 561A 3.391636 562A 3.405398 563A 3.421355 564A 3.427877 565A 3.434050 566A 3.445452 567A 3.448227 568A 3.463076 569A 3.469525 570A 3.474168 571A 3.477285 572A 3.483985 573A 3.497277 574A 3.506653 575A 3.508451 576A 3.520390 577A 3.531669 578A 3.537735 579A 3.543120 580A 3.549737 581A 3.559303 582A 3.566093 583A 3.574577 584A 3.576564 585A 3.584183 586A 3.600538 587A 3.606976 588A 3.611524 589A 3.625486 590A 3.642641 591A 3.658464 592A 3.662249 593A 3.673851 594A 3.680449 595A 3.684864 596A 3.687208 597A 3.695215 598A 3.705116 599A 3.720283 600A 3.723369 601A 3.733899 602A 3.738414 603A 3.745940 604A 3.758229 605A 3.769330 606A 3.777213 607A 3.784708 608A 3.800610 609A 3.809813 610A 3.817379 611A 3.827966 612A 3.831117 613A 3.835129 614A 3.847941 615A 3.857238 616A 3.859721 617A 3.869032 618A 3.879981 619A 3.887572 620A 3.900979 621A 3.908478 622A 3.926205 623A 3.936456 624A 3.956407 625A 3.969548 626A 3.982224 627A 3.989860 628A 3.998754 629A 4.008581 630A 4.018223 631A 4.028019 632A 4.035482 633A 4.051961 634A 4.063930 635A 4.088862 636A 4.090983 637A 4.094381 638A 4.105614 639A 4.118053 640A 4.125990 641A 4.143476 642A 4.158697 643A 4.165543 644A 4.171881 645A 4.189337 646A 4.193338 647A 4.204733 648A 4.206476 649A 4.229028 650A 4.248418 651A 4.262683 652A 4.279342 653A 4.284617 654A 4.297745 655A 4.307237 656A 4.322012 657A 4.329247 658A 4.340791 659A 4.349237 660A 4.354028 661A 4.372019 662A 4.391489 663A 4.409960 664A 4.417800 665A 4.423636 666A 4.432634 667A 4.438556 668A 4.442766 669A 4.471468 670A 4.482530 671A 4.491018 672A 4.498564 673A 4.517693 674A 4.522737 675A 4.533865 676A 4.546311 677A 4.559400 678A 4.572847 679A 4.579253 680A 4.582368 681A 4.605154 682A 4.616637 683A 4.630819 684A 4.631281 685A 4.659861 686A 4.667076 687A 4.678296 688A 4.690867 689A 4.700937 690A 4.724568 691A 4.732353 692A 4.741974 693A 4.744164 694A 4.764147 695A 4.769135 696A 4.785965 697A 4.799000 698A 4.807668 699A 4.821968 700A 4.843384 701A 4.852358 702A 4.861948 703A 4.867767 704A 4.884611 705A 4.892763 706A 4.908063 707A 4.910482 708A 4.927872 709A 4.944125 710A 4.957009 711A 4.978243 712A 4.991674 713A 5.009382 714A 5.012755 715A 5.028817 716A 5.037280 717A 5.042615 718A 5.063694 719A 5.071023 720A 5.093201 721A 5.097207 722A 5.114852 723A 5.126855 724A 5.135746 725A 5.152832 726A 5.157975 727A 5.181311 728A 5.203304 729A 5.207883 730A 5.209128 731A 5.226866 732A 5.232505 733A 5.240056 734A 5.247998 735A 5.263680 736A 5.292273 737A 5.301252 738A 5.309252 739A 5.328588 740A 5.358430 741A 5.368732 742A 5.387266 743A 5.396512 744A 5.405582 745A 5.417043 746A 5.441520 747A 5.452782 748A 5.479682 749A 5.494977 750A 5.516968 751A 5.522126 752A 5.538976 753A 5.559079 754A 5.600182 755A 5.635107 756A 5.644304 757A 5.655795 758A 5.676137 759A 5.678373 760A 5.683095 761A 5.697771 762A 5.731852 763A 5.739246 764A 5.770427 765A 5.792995 766A 5.811619 767A 5.834669 768A 5.852757 769A 5.892539 770A 5.929600 771A 5.958696 772A 5.989491 773A 6.006550 774A 6.113457 775A 6.129582 776A 6.149739 777A 6.179483 778A 6.222103 779A 6.246092 780A 6.272850 781A 6.292602 782A 6.296447 783A 6.320465 784A 6.352321 785A 6.393300 786A 6.431830 787A 6.447255 788A 6.457731 789A 6.497528 790A 6.538810 791A 6.552323 792A 6.587183 793A 6.619765 794A 6.686360 795A 6.920600 796A 15.743526 797A 15.891553 798A 16.705700 799A 17.197040 800A 17.645643 801A 17.753328 802A 18.391481 803A 18.691660 804A 19.131156 805A 20.482567 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -422.77303074557005 => Energetics <= Nuclear Repulsion Energy = 542.8946446703497486 One-Electron Energy = -1633.2978139474687396 Two-Electron Energy = 714.7740445487851275 DFT Exchange-Correlation Energy = -47.1439060172360698 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -422.7730307455700540 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -184.1970782 185.0174713 0.8203931 Dipole Y : 55.4710352 -57.4210150 -1.9499798 Dipole Z : -342.0858864 346.8015125 4.7156261 Magnitude : 5.1684229 ------------------------------------------------------------------------------------ *** tstop() called on cpn3221 at Mon Jan 26 12:59:32 2026 Module time: user time = 2686.32 seconds = 44.77 minutes system time = 29.80 seconds = 0.50 minutes total time = 59 seconds = 0.98 minutes Total time: user time = 10757.53 seconds = 179.29 minutes system time = 140.84 seconds = 2.35 minutes total time = 243 seconds = 4.05 minutes ==> GRAC Monomer B Electron Removed Molecule: charge=2 mult=2 <== => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on cpn3221 *** at Mon Jan 26 12:59:32 2026 => Loading Basis Set <= Name: ANONYMOUSF3AA6F0A Role: ORBITAL Keyword: BASIS atoms 1-3, 9, 12, 15, 19, 22 entry C line 239 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 4, 8 entry N line 285 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25 entry H line 40 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UKS Reference 48 Threads, 238418 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Bohr), charge = 2, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -0.066831101204 -2.928729985198 2.052912982185 12.000000000000 C 2.389818625556 -2.456294863354 2.676526061785 12.000000000000 C 0.008759663465 -1.851586679502 5.983546781336 12.000000000000 N -1.540815173595 -2.399605385056 4.093820655879 14.003074004430 H -0.728232372730 -3.646827934879 0.125398683698 1.007825032230 H 4.090560611139 -2.645268193996 1.542693277791 1.007825032230 H -0.501460040929 -1.246871295794 7.835484733765 1.007825032230 N 2.408719930824 -1.851586679502 5.265456050409 14.003074004430 C 4.751976282378 -1.568124869403 6.796129601098 12.000000000000 H 4.222855272716 -0.925621312665 8.742545185957 1.007825032230 H 5.848020893343 -3.287778969487 6.985099322363 1.007825032230 C 6.622801102568 0.378290734353 5.794577060072 12.000000000000 H 7.888928567036 0.964108422170 7.381940070161 1.007825032230 H 8.058997001929 -0.642159502565 4.509562708945 1.007825032230 C -4.243124118815 -3.098805638845 4.150510134176 12.000000000000 H -5.093509511319 -3.061010247062 2.279685313987 1.007825032230 H -4.318714883484 -5.177501485568 4.566252187243 1.007825032230 H -5.528138451044 -2.172840272008 5.548903423001 1.007825032230 C 5.526770910214 2.721550695284 4.774123213776 12.000000000000 H 4.525203950576 3.855387088654 6.304796764465 1.007825032230 H 4.166151375808 2.192426076245 3.262343749602 1.007825032230 C 7.227512895796 4.384511707694 3.319026028043 12.000000000000 H 8.909367994721 4.951428090242 4.433971944276 1.007825032230 H 7.794436497098 3.515239409634 1.504897886008 1.007825032230 H 6.301565538049 6.179752963070 2.978889158256 1.007825032230 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e Running in c1 symmetry. Rotational constants: A = 0.02673 B = 0.01251 C = 0.00913 [cm^-1] Rotational constants: A = 801.28219 B = 375.09642 C = 273.60999 [MHz] Nuclear repulsion = 542.894644670349749 Charge = 2 Multiplicity = 2 Electrons = 75 Nalpha = 38 Nbeta = 37 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== -AO BASIS SET INFORMATION: Name = ANONYMOUSF3AA6F0A Blend = AUG-CC-PVTZ Total number of shells = 275 Number of primitives = 465 Number of AO = 925 Number of SO = 805 Maximum AM = 3 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 19s 6p 3d 2f // 5s 4p 3d 2f 2 C 19s 6p 3d 2f // 5s 4p 3d 2f 3 C 19s 6p 3d 2f // 5s 4p 3d 2f 4 N 19s 6p 3d 2f // 5s 4p 3d 2f 5 H 6s 3p 2d // 4s 3p 2d 6 H 6s 3p 2d // 4s 3p 2d 7 H 6s 3p 2d // 4s 3p 2d 8 N 19s 6p 3d 2f // 5s 4p 3d 2f 9 C 19s 6p 3d 2f // 5s 4p 3d 2f 10 H 6s 3p 2d // 4s 3p 2d 11 H 6s 3p 2d // 4s 3p 2d 12 C 19s 6p 3d 2f // 5s 4p 3d 2f 13 H 6s 3p 2d // 4s 3p 2d 14 H 6s 3p 2d // 4s 3p 2d 15 C 19s 6p 3d 2f // 5s 4p 3d 2f 16 H 6s 3p 2d // 4s 3p 2d 17 H 6s 3p 2d // 4s 3p 2d 18 H 6s 3p 2d // 4s 3p 2d 19 C 19s 6p 3d 2f // 5s 4p 3d 2f 20 H 6s 3p 2d // 4s 3p 2d 21 H 6s 3p 2d // 4s 3p 2d 22 C 19s 6p 3d 2f // 5s 4p 3d 2f 23 H 6s 3p 2d // 4s 3p 2d 24 H 6s 3p 2d // 4s 3p 2d 25 H 6s 3p 2d // 4s 3p 2d ==> AO Basis Functions <== [ ANONYMOUSF3AA6F0A ] spherical **** C 1 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 2 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 3 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** N 4 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** H 5 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 6 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 7 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** N 8 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** C 9 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 10 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 11 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 12 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 13 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 14 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 15 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 16 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 17 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 18 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 19 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 20 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 21 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 22 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 23 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 24 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 25 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** ==> DFT Potential <== => LibXC <= Version 7.0.0 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => XC_HYB_GGA_XC_PBEH Functional <= PBEH (PBE0) C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) GGA = TRUE Meta = FALSE LRC = FALSE Alpha = 1.000000E+00 Omega = 0.000000E+00 > Parameters < => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 526026 Total Blocks = 3793 Max Points = 256 Max Functions = 716 Weights Tolerance = 1.00E-15 > Grid Details < Atom: 0, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 1, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 2, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 3, Nrad = 75, Alpha = 1.228E+00: Node: 0, R = 2.083E+01, WR = 2.334E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.709E+01, WR = 7.886E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.490E+01, WR = 4.012E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.334E+01, WR = 2.423E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.212E+01, WR = 1.608E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.112E+01, WR = 1.134E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.027E+01, WR = 8.328E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 9.532E+00, WR = 6.303E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 8.877E+00, WR = 4.878E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.289E+00, WR = 3.840E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 7.755E+00, WR = 3.064E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.267E+00, WR = 2.471E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 6.817E+00, WR = 2.010E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.401E+00, WR = 1.645E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.013E+00, WR = 1.354E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 5.650E+00, WR = 1.119E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.311E+00, WR = 9.281E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 4.992E+00, WR = 7.714E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 4.691E+00, WR = 6.423E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.407E+00, WR = 5.355E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.139E+00, WR = 4.467E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 3.886E+00, WR = 3.726E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.646E+00, WR = 3.107E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.418E+00, WR = 2.590E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.202E+00, WR = 2.156E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 2.997E+00, WR = 1.792E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 2.803E+00, WR = 1.487E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.618E+00, WR = 1.232E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.443E+00, WR = 1.018E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.277E+00, WR = 8.386E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.120E+00, WR = 6.890E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.970E+00, WR = 5.643E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.829E+00, WR = 4.605E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.695E+00, WR = 3.743E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.568E+00, WR = 3.031E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.448E+00, WR = 2.443E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.335E+00, WR = 1.959E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.228E+00, WR = 1.564E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.127E+00, WR = 1.241E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.033E+00, WR = 9.793E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 9.436E-01, WR = 7.679E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 8.601E-01, WR = 5.982E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 7.818E-01, WR = 4.626E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.086E-01, WR = 3.551E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.403E-01, WR = 2.703E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 5.767E-01, WR = 2.040E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.175E-01, WR = 1.525E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.627E-01, WR = 1.129E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.120E-01, WR = 8.265E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.653E-01, WR = 5.981E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.223E-01, WR = 4.274E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 2.830E-01, WR = 3.012E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.471E-01, WR = 2.092E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.144E-01, WR = 1.429E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.848E-01, WR = 9.593E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.582E-01, WR = 6.314E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.343E-01, WR = 4.068E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.130E-01, WR = 2.559E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 9.414E-02, WR = 1.567E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 7.757E-02, WR = 9.318E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.312E-02, WR = 5.356E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.063E-02, WR = 2.963E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 3.996E-02, WR = 1.568E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.094E-02, WR = 7.888E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.343E-02, WR = 3.736E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.727E-02, WR = 1.648E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.233E-02, WR = 6.665E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 8.462E-03, WR = 2.422E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.521E-03, WR = 7.688E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.372E-03, WR = 2.043E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.882E-03, WR = 4.262E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.214E-04, WR = 6.258E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.670E-04, WR = 5.274E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.003E-04, WR = 1.614E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.091E-05, WR = 4.159E-15, Nsphere = 302, Lsphere = 14 Atom: 4, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 5, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 6, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 7, Nrad = 75, Alpha = 1.228E+00: Node: 0, R = 2.083E+01, WR = 2.334E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.709E+01, WR = 7.886E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.490E+01, WR = 4.012E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.334E+01, WR = 2.423E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.212E+01, WR = 1.608E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.112E+01, WR = 1.134E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.027E+01, WR = 8.328E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 9.532E+00, WR = 6.303E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 8.877E+00, WR = 4.878E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.289E+00, WR = 3.840E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 7.755E+00, WR = 3.064E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.267E+00, WR = 2.471E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 6.817E+00, WR = 2.010E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.401E+00, WR = 1.645E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.013E+00, WR = 1.354E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 5.650E+00, WR = 1.119E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.311E+00, WR = 9.281E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 4.992E+00, WR = 7.714E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 4.691E+00, WR = 6.423E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.407E+00, WR = 5.355E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.139E+00, WR = 4.467E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 3.886E+00, WR = 3.726E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.646E+00, WR = 3.107E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.418E+00, WR = 2.590E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.202E+00, WR = 2.156E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 2.997E+00, WR = 1.792E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 2.803E+00, WR = 1.487E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.618E+00, WR = 1.232E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.443E+00, WR = 1.018E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.277E+00, WR = 8.386E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.120E+00, WR = 6.890E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.970E+00, WR = 5.643E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.829E+00, WR = 4.605E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.695E+00, WR = 3.743E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.568E+00, WR = 3.031E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.448E+00, WR = 2.443E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.335E+00, WR = 1.959E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.228E+00, WR = 1.564E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.127E+00, WR = 1.241E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.033E+00, WR = 9.793E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 9.436E-01, WR = 7.679E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 8.601E-01, WR = 5.982E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 7.818E-01, WR = 4.626E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.086E-01, WR = 3.551E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.403E-01, WR = 2.703E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 5.767E-01, WR = 2.040E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.175E-01, WR = 1.525E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.627E-01, WR = 1.129E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.120E-01, WR = 8.265E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.653E-01, WR = 5.981E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.223E-01, WR = 4.274E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 2.830E-01, WR = 3.012E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.471E-01, WR = 2.092E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.144E-01, WR = 1.429E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.848E-01, WR = 9.593E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.582E-01, WR = 6.314E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.343E-01, WR = 4.068E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.130E-01, WR = 2.559E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 9.414E-02, WR = 1.567E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 7.757E-02, WR = 9.318E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.312E-02, WR = 5.356E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.063E-02, WR = 2.963E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 3.996E-02, WR = 1.568E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.094E-02, WR = 7.888E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.343E-02, WR = 3.736E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.727E-02, WR = 1.648E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.233E-02, WR = 6.665E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 8.462E-03, WR = 2.422E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.521E-03, WR = 7.688E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.372E-03, WR = 2.043E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.882E-03, WR = 4.262E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.214E-04, WR = 6.258E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.670E-04, WR = 5.274E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.003E-04, WR = 1.614E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.091E-05, WR = 4.159E-15, Nsphere = 302, Lsphere = 14 Atom: 8, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 9, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 10, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 11, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 12, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 13, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 14, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 15, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 16, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 17, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 18, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 19, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 20, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 21, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 22, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 23, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 24, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 => Loading Basis Set <= Name: ANONYMOUS10B4B062 Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 9, 12, 15, 19, 22 entry C line 162 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4, 8 entry N line 224 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25 entry H line 70 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 7.988 GiB; user supplied 166.249 GiB. SCF_SUBTYPE=INCORE selected. In-core MEM_DF algorithm will be used. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 48 Memory [MiB]: 170238 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 8.9672 Fitting Condition: 1E-10 => Auxiliary Basis Set <= -AO BASIS SET INFORMATION: Name = ANONYMOUS10B4B062 Blend = AUG-CC-PVTZ-JKFIT Total number of shells = 510 Number of primitives = 510 Number of AO = 2135 Number of SO = 1730 Maximum AM = 4 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 2 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 3 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 4 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 5 H 5s 4p 3d 2f // 5s 4p 3d 2f 6 H 5s 4p 3d 2f // 5s 4p 3d 2f 7 H 5s 4p 3d 2f // 5s 4p 3d 2f 8 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 9 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 10 H 5s 4p 3d 2f // 5s 4p 3d 2f 11 H 5s 4p 3d 2f // 5s 4p 3d 2f 12 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 13 H 5s 4p 3d 2f // 5s 4p 3d 2f 14 H 5s 4p 3d 2f // 5s 4p 3d 2f 15 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 16 H 5s 4p 3d 2f // 5s 4p 3d 2f 17 H 5s 4p 3d 2f // 5s 4p 3d 2f 18 H 5s 4p 3d 2f // 5s 4p 3d 2f 19 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 20 H 5s 4p 3d 2f // 5s 4p 3d 2f 21 H 5s 4p 3d 2f // 5s 4p 3d 2f 22 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 23 H 5s 4p 3d 2f // 5s 4p 3d 2f 24 H 5s 4p 3d 2f // 5s 4p 3d 2f 25 H 5s 4p 3d 2f // 5s 4p 3d 2f ==> AO Basis Functions <== [ ANONYMOUS10B4B062 ] spherical **** C 1 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 2 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 3 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** N 4 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** H 5 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 6 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 7 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** N 8 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** C 9 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 10 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 11 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 12 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 13 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 14 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 15 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 16 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 17 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 18 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 19 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 20 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 21 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 22 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 23 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 24 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 25 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** Cached 100.0% of DFT collocation blocks in 8.374 [GiB]. Minimum eigenvalue in the overlap matrix is 1.4236918193E-06. Reciprocal condition number of the overlap matrix is 6.4052168258E-08. Using symmetric orthogonalization. MO non-orthonormality 4.998176e-19 ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 805 805 ------------------------- Total 805 805 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UKS iter SAD: -403.80576120695167 -4.03806e+02 0.00000e+00 Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 1: -201.71747632304215 2.02088e+02 6.42906e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 2: -256.54850165015716 -5.48310e+01 2.05654e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 3: -350.92936003894772 -9.43809e+01 1.27051e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 4: -334.54747819534401 1.63819e+01 1.36006e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 5: -373.24305475411040 -3.86956e+01 1.04387e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 6: -371.27558187553518 1.96747e+00 1.06578e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 7: -374.34558283716393 -3.07000e+00 1.03570e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 8: -373.91124664768205 4.34336e-01 1.04144e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 9: -373.87470590662917 3.65407e-02 1.04349e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 10: -374.43684031368582 -5.62134e-01 1.03527e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 11: -374.22159626721640 2.15244e-01 1.03748e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 12: -172.75971915580200 2.01462e+02 1.86263e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 13: -349.70194917051003 -1.76942e+02 1.02875e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 14: -376.26330204048753 -2.65614e+01 7.75269e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 15: -356.20015528177015 2.00631e+01 1.03050e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 16: -421.58481775700216 -6.53847e+01 1.36905e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 17: -420.38421370036355 1.20060e+00 2.20621e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 18: -422.22809662364085 -1.84388e+00 3.14764e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 19: -422.20298375009492 2.51129e-02 3.95823e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 20: -422.27336731110148 -7.03836e-02 8.52212e-05 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 21: -422.27406004498374 -6.92734e-04 6.47018e-05 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 22: -422.27556956721645 -1.50952e-03 2.41078e-05 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 23: -422.27580398721830 -2.34420e-04 9.20983e-06 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 24: -422.27585396650170 -4.99793e-05 2.41135e-06 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 25: -422.27586004751572 -6.08101e-06 2.16009e-06 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 26: -422.27586285742194 -2.80991e-06 1.01866e-06 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 27: -422.27586569677885 -2.83936e-06 7.69384e-07 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 28: -422.27586767280980 -1.97603e-06 4.06255e-07 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 29: -422.27586809665911 -4.23849e-07 1.42300e-07 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 30: -422.27586811930132 -2.26422e-08 7.92096e-08 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 31: -422.27586812567205 -6.37073e-09 4.27949e-08 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 32: -422.27586812726906 -1.59702e-09 1.97574e-08 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 33: -422.27586812754674 -2.77680e-10 1.15340e-08 DIIS Occupation by irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS iter 34: -422.27586812769653 -1.49782e-10 6.61911e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Nalpha = 37.9999880605 ; deviation = -1.194e-05 Nbeta = 36.9999910387 ; deviation = -8.961e-06 Ntotal = 74.9999790991 ; deviation = -2.090e-05 @Spin Contamination Metric: 6.476513626E-03 @S^2 Expected: 7.500000000E-01 @S^2 Observed: 7.564765136E-01 @S Expected: 5.000000000E-01 @S Observed: 5.000000000E-01 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -14.840172 2A -14.832067 3A -10.688971 4A -10.658008 5A -10.656452 6A -10.592512 7A -10.579247 8A -10.534594 9A -10.533613 10A -10.486308 11A -1.464507 12A -1.331556 13A -1.181052 14A -1.154014 15A -1.106509 16A -1.060079 17A -1.018483 18A -0.988877 19A -0.971359 20A -0.919515 21A -0.882682 22A -0.870528 23A -0.833533 24A -0.825947 25A -0.817187 26A -0.804555 27A -0.790851 28A -0.783672 29A -0.739347 30A -0.728134 31A -0.725974 32A -0.706853 33A -0.674897 34A -0.657517 35A -0.649808 36A -0.643632 37A -0.627579 38A -0.626096 Alpha Virtual: 39A -0.367698 40A -0.348021 41A -0.261572 42A -0.243871 43A -0.235638 44A -0.232240 45A -0.222655 46A -0.217267 47A -0.212656 48A -0.207432 49A -0.196276 50A -0.189767 51A -0.183465 52A -0.178793 53A -0.176687 54A -0.165305 55A -0.157621 56A -0.153950 57A -0.150092 58A -0.147632 59A -0.143725 60A -0.139173 61A -0.137679 62A -0.128637 63A -0.122133 64A -0.121396 65A -0.115834 66A -0.112674 67A -0.110776 68A -0.107596 69A -0.106230 70A -0.103407 71A -0.098207 72A -0.096649 73A -0.093277 74A -0.087654 75A -0.086775 76A -0.084800 77A -0.082839 78A -0.078401 79A -0.074542 80A -0.071671 81A -0.069216 82A -0.068304 83A -0.066879 84A -0.063076 85A -0.060803 86A -0.058050 87A -0.056305 88A -0.051269 89A -0.048106 90A -0.044647 91A -0.042817 92A -0.039321 93A -0.036251 94A -0.031845 95A -0.028629 96A -0.025562 97A -0.020764 98A -0.017758 99A -0.013124 100A -0.008595 101A -0.007852 102A -0.001207 103A -0.000235 104A 0.001085 105A 0.006293 106A 0.010449 107A 0.013835 108A 0.014633 109A 0.019222 110A 0.021185 111A 0.023138 112A 0.027650 113A 0.034721 114A 0.037285 115A 0.041570 116A 0.043124 117A 0.045417 118A 0.053223 119A 0.055339 120A 0.062198 121A 0.063726 122A 0.071100 123A 0.073220 124A 0.074072 125A 0.075211 126A 0.077682 127A 0.082389 128A 0.089304 129A 0.091098 130A 0.097907 131A 0.100800 132A 0.104102 133A 0.107665 134A 0.108934 135A 0.113096 136A 0.116627 137A 0.118772 138A 0.119591 139A 0.123818 140A 0.124980 141A 0.132085 142A 0.134028 143A 0.135160 144A 0.138841 145A 0.140372 146A 0.142804 147A 0.150149 148A 0.154332 149A 0.156317 150A 0.160281 151A 0.162268 152A 0.169507 153A 0.171200 154A 0.172825 155A 0.176132 156A 0.182484 157A 0.184031 158A 0.190350 159A 0.192524 160A 0.193328 161A 0.201156 162A 0.202800 163A 0.205934 164A 0.206590 165A 0.214812 166A 0.219282 167A 0.222156 168A 0.224443 169A 0.227024 170A 0.232678 171A 0.236274 172A 0.239870 173A 0.242892 174A 0.246343 175A 0.253351 176A 0.254366 177A 0.257806 178A 0.264380 179A 0.267024 180A 0.277376 181A 0.278362 182A 0.280312 183A 0.287424 184A 0.288248 185A 0.292827 186A 0.296521 187A 0.303306 188A 0.309447 189A 0.309937 190A 0.313378 191A 0.315793 192A 0.317936 193A 0.320380 194A 0.328120 195A 0.334483 196A 0.337222 197A 0.341708 198A 0.344950 199A 0.346764 200A 0.353440 201A 0.362516 202A 0.364100 203A 0.374906 204A 0.376598 205A 0.380292 206A 0.381333 207A 0.391276 208A 0.395359 209A 0.400489 210A 0.407346 211A 0.411227 212A 0.416344 213A 0.429664 214A 0.431482 215A 0.434470 216A 0.441969 217A 0.448679 218A 0.450887 219A 0.460102 220A 0.465464 221A 0.467927 222A 0.472821 223A 0.477144 224A 0.483685 225A 0.488670 226A 0.494040 227A 0.499281 228A 0.503934 229A 0.507795 230A 0.511969 231A 0.515017 232A 0.516554 233A 0.524513 234A 0.527827 235A 0.531446 236A 0.536940 237A 0.541948 238A 0.543918 239A 0.548579 240A 0.554023 241A 0.560580 242A 0.565389 243A 0.566316 244A 0.574117 245A 0.579238 246A 0.581878 247A 0.586476 248A 0.587280 249A 0.589427 250A 0.597137 251A 0.598946 252A 0.604714 253A 0.610321 254A 0.617985 255A 0.619214 256A 0.624919 257A 0.627816 258A 0.633413 259A 0.640750 260A 0.644430 261A 0.651975 262A 0.653053 263A 0.658967 264A 0.666424 265A 0.670295 266A 0.672003 267A 0.678710 268A 0.680031 269A 0.687695 270A 0.688191 271A 0.692215 272A 0.698527 273A 0.709039 274A 0.716807 275A 0.722123 276A 0.725243 277A 0.729115 278A 0.733709 279A 0.737839 280A 0.745371 281A 0.749963 282A 0.754311 283A 0.763040 284A 0.764903 285A 0.768826 286A 0.768975 287A 0.772830 288A 0.783548 289A 0.788368 290A 0.792060 291A 0.795144 292A 0.801181 293A 0.803595 294A 0.808361 295A 0.811018 296A 0.817545 297A 0.829651 298A 0.832359 299A 0.832947 300A 0.844351 301A 0.851403 302A 0.860317 303A 0.863672 304A 0.867371 305A 0.869511 306A 0.878531 307A 0.886313 308A 0.887135 309A 0.892350 310A 0.901223 311A 0.904877 312A 0.911001 313A 0.913226 314A 0.920470 315A 0.925952 316A 0.927405 317A 0.936750 318A 0.938857 319A 0.948384 320A 0.955269 321A 0.959604 322A 0.962331 323A 0.963234 324A 0.972374 325A 0.975295 326A 0.980358 327A 0.986128 328A 0.997605 329A 1.000106 330A 1.006633 331A 1.013895 332A 1.016566 333A 1.020383 334A 1.028501 335A 1.037399 336A 1.038731 337A 1.042617 338A 1.049517 339A 1.051063 340A 1.064103 341A 1.066465 342A 1.078163 343A 1.083476 344A 1.085174 345A 1.090782 346A 1.097745 347A 1.101933 348A 1.109117 349A 1.116616 350A 1.121262 351A 1.125574 352A 1.130275 353A 1.137835 354A 1.148090 355A 1.155702 356A 1.162297 357A 1.167942 358A 1.175625 359A 1.180826 360A 1.186542 361A 1.192750 362A 1.200789 363A 1.201993 364A 1.206853 365A 1.222661 366A 1.223360 367A 1.230239 368A 1.232829 369A 1.237678 370A 1.248857 371A 1.250551 372A 1.254647 373A 1.260247 374A 1.261791 375A 1.264542 376A 1.281065 377A 1.284378 378A 1.291230 379A 1.300515 380A 1.304194 381A 1.312291 382A 1.317328 383A 1.318634 384A 1.324290 385A 1.329130 386A 1.336745 387A 1.338917 388A 1.342152 389A 1.347262 390A 1.356199 391A 1.360114 392A 1.367007 393A 1.371993 394A 1.378880 395A 1.390399 396A 1.395541 397A 1.398128 398A 1.399588 399A 1.407584 400A 1.414578 401A 1.418286 402A 1.422199 403A 1.425278 404A 1.442403 405A 1.447184 406A 1.456420 407A 1.465263 408A 1.473234 409A 1.479136 410A 1.491018 411A 1.492390 412A 1.499039 413A 1.503202 414A 1.508677 415A 1.516562 416A 1.519558 417A 1.531112 418A 1.537542 419A 1.545801 420A 1.553643 421A 1.559009 422A 1.566099 423A 1.571019 424A 1.580810 425A 1.584194 426A 1.603510 427A 1.611762 428A 1.623267 429A 1.627057 430A 1.632447 431A 1.640744 432A 1.647452 433A 1.664413 434A 1.666316 435A 1.668638 436A 1.683481 437A 1.689510 438A 1.703027 439A 1.709627 440A 1.717971 441A 1.725102 442A 1.737524 443A 1.740768 444A 1.744943 445A 1.757134 446A 1.761749 447A 1.767880 448A 1.774186 449A 1.780749 450A 1.790472 451A 1.795894 452A 1.810449 453A 1.822820 454A 1.834315 455A 1.840459 456A 1.847123 457A 1.853406 458A 1.865218 459A 1.870335 460A 1.883007 461A 1.891536 462A 1.897290 463A 1.903858 464A 1.911455 465A 1.926299 466A 1.942407 467A 1.948882 468A 1.959668 469A 1.969596 470A 1.987425 471A 1.992784 472A 2.002503 473A 2.011939 474A 2.024156 475A 2.029727 476A 2.053465 477A 2.057641 478A 2.067745 479A 2.074089 480A 2.078392 481A 2.091204 482A 2.095440 483A 2.115057 484A 2.126515 485A 2.141862 486A 2.152808 487A 2.175269 488A 2.179910 489A 2.189442 490A 2.208264 491A 2.229435 492A 2.241011 493A 2.255112 494A 2.267459 495A 2.279871 496A 2.296623 497A 2.326918 498A 2.346082 499A 2.368780 500A 2.415696 501A 2.429399 502A 2.475983 503A 2.510616 504A 2.517375 505A 2.531057 506A 2.583352 507A 2.618014 508A 2.633557 509A 2.639734 510A 2.672261 511A 2.677857 512A 2.736779 513A 2.739412 514A 2.755851 515A 2.762464 516A 2.779427 517A 2.801289 518A 2.813825 519A 2.846197 520A 2.849680 521A 2.861433 522A 2.872590 523A 2.885566 524A 2.888170 525A 2.901686 526A 2.908176 527A 2.913183 528A 2.920821 529A 2.940027 530A 2.947170 531A 2.961756 532A 2.965126 533A 2.987818 534A 2.990059 535A 3.014771 536A 3.019658 537A 3.026537 538A 3.030911 539A 3.044209 540A 3.061979 541A 3.064706 542A 3.079215 543A 3.085366 544A 3.088769 545A 3.098591 546A 3.105747 547A 3.120209 548A 3.127362 549A 3.135602 550A 3.146787 551A 3.149856 552A 3.157246 553A 3.172113 554A 3.181436 555A 3.188601 556A 3.192945 557A 3.200559 558A 3.206854 559A 3.211390 560A 3.218024 561A 3.225105 562A 3.238595 563A 3.252147 564A 3.257406 565A 3.267932 566A 3.273546 567A 3.281884 568A 3.291760 569A 3.295533 570A 3.301427 571A 3.305228 572A 3.310993 573A 3.329593 574A 3.333014 575A 3.337961 576A 3.355740 577A 3.363223 578A 3.365634 579A 3.367741 580A 3.382550 581A 3.384969 582A 3.391212 583A 3.402113 584A 3.404897 585A 3.415008 586A 3.428136 587A 3.436361 588A 3.440070 589A 3.458194 590A 3.472896 591A 3.478504 592A 3.497597 593A 3.503392 594A 3.510013 595A 3.512811 596A 3.524369 597A 3.527708 598A 3.534124 599A 3.548431 600A 3.553593 601A 3.561111 602A 3.573227 603A 3.574922 604A 3.591417 605A 3.599935 606A 3.613485 607A 3.619743 608A 3.630694 609A 3.637675 610A 3.644012 611A 3.657110 612A 3.661785 613A 3.673197 614A 3.681008 615A 3.690002 616A 3.694403 617A 3.700044 618A 3.707817 619A 3.716176 620A 3.730849 621A 3.740322 622A 3.757604 623A 3.765187 624A 3.787893 625A 3.800972 626A 3.809185 627A 3.822235 628A 3.829206 629A 3.838854 630A 3.846824 631A 3.858170 632A 3.871269 633A 3.884750 634A 3.894741 635A 3.920001 636A 3.924851 637A 3.927652 638A 3.941444 639A 3.949498 640A 3.957779 641A 3.975715 642A 3.986037 643A 4.000264 644A 4.007098 645A 4.020288 646A 4.029750 647A 4.038213 648A 4.044682 649A 4.058926 650A 4.086724 651A 4.100014 652A 4.112346 653A 4.116270 654A 4.132858 655A 4.136008 656A 4.151714 657A 4.164207 658A 4.172095 659A 4.184556 660A 4.187727 661A 4.216290 662A 4.222389 663A 4.244257 664A 4.252991 665A 4.253757 666A 4.263952 667A 4.270834 668A 4.284032 669A 4.304660 670A 4.314584 671A 4.327875 672A 4.331187 673A 4.333883 674A 4.355666 675A 4.366895 676A 4.387494 677A 4.395285 678A 4.402116 679A 4.408209 680A 4.410645 681A 4.439645 682A 4.448090 683A 4.460260 684A 4.472727 685A 4.493660 686A 4.500937 687A 4.518083 688A 4.529784 689A 4.535868 690A 4.558705 691A 4.565261 692A 4.575962 693A 4.581098 694A 4.597369 695A 4.612591 696A 4.620129 697A 4.634445 698A 4.643035 699A 4.654084 700A 4.677884 701A 4.685184 702A 4.693341 703A 4.703940 704A 4.716838 705A 4.722401 706A 4.739193 707A 4.743785 708A 4.759334 709A 4.776901 710A 4.793452 711A 4.812575 712A 4.826394 713A 4.842358 714A 4.845385 715A 4.859186 716A 4.871282 717A 4.876222 718A 4.893051 719A 4.904302 720A 4.923279 721A 4.926967 722A 4.943495 723A 4.964559 724A 4.965601 725A 4.977089 726A 4.987589 727A 5.011012 728A 5.033427 729A 5.035670 730A 5.040597 731A 5.057451 732A 5.060192 733A 5.072804 734A 5.079768 735A 5.096126 736A 5.117520 737A 5.135347 738A 5.137195 739A 5.159938 740A 5.191359 741A 5.198184 742A 5.212781 743A 5.228299 744A 5.239452 745A 5.248728 746A 5.272255 747A 5.278411 748A 5.311032 749A 5.320097 750A 5.340577 751A 5.350767 752A 5.367748 753A 5.393590 754A 5.429418 755A 5.463430 756A 5.473665 757A 5.486955 758A 5.508555 759A 5.511872 760A 5.512208 761A 5.541490 762A 5.558255 763A 5.567335 764A 5.597310 765A 5.624985 766A 5.641781 767A 5.666072 768A 5.684064 769A 5.720869 770A 5.755815 771A 5.783376 772A 5.813807 773A 5.835711 774A 5.936045 775A 5.953790 776A 5.977966 777A 6.005147 778A 6.051108 779A 6.071781 780A 6.099742 781A 6.119073 782A 6.151253 783A 6.154575 784A 6.182858 785A 6.222970 786A 6.258182 787A 6.271268 788A 6.287097 789A 6.314861 790A 6.359357 791A 6.373750 792A 6.411437 793A 6.445914 794A 6.500799 795A 6.737037 796A 15.556160 797A 15.696064 798A 16.550637 799A 17.024646 800A 17.469396 801A 17.580373 802A 18.210324 803A 18.514526 804A 18.945172 805A 20.296982 Beta Occupied: 1A -14.840242 2A -14.833439 3A -10.685477 4A -10.653708 5A -10.652921 6A -10.592476 7A -10.579210 8A -10.534114 9A -10.531922 10A -10.485221 11A -1.460374 12A -1.331457 13A -1.168705 14A -1.149311 15A -1.102330 16A -1.057242 17A -1.013537 18A -0.983759 19A -0.967045 20A -0.914186 21A -0.875734 22A -0.856925 23A -0.830768 24A -0.823737 25A -0.815403 26A -0.799530 27A -0.784652 28A -0.778827 29A -0.736342 30A -0.725917 31A -0.722013 32A -0.697528 33A -0.668649 34A -0.649858 35A -0.640825 36A -0.623495 37A -0.600379 Beta Virtual: 38A -0.557716 39A -0.351222 40A -0.321129 41A -0.260016 42A -0.240900 43A -0.234695 44A -0.230389 45A -0.219667 46A -0.215905 47A -0.211081 48A -0.206115 49A -0.193547 50A -0.186990 51A -0.182194 52A -0.176980 53A -0.175315 54A -0.164222 55A -0.155160 56A -0.152157 57A -0.148510 58A -0.146331 59A -0.141486 60A -0.137036 61A -0.136460 62A -0.126872 63A -0.121079 64A -0.119446 65A -0.114479 66A -0.111479 67A -0.109855 68A -0.106027 69A -0.104844 70A -0.101879 71A -0.097315 72A -0.095240 73A -0.092529 74A -0.086634 75A -0.086206 76A -0.083943 77A -0.082069 78A -0.077063 79A -0.073335 80A -0.070803 81A -0.068070 82A -0.066805 83A -0.065443 84A -0.061950 85A -0.060014 86A -0.056008 87A -0.055080 88A -0.050373 89A -0.047249 90A -0.043594 91A -0.041352 92A -0.038430 93A -0.035398 94A -0.030696 95A -0.026676 96A -0.024020 97A -0.019553 98A -0.016524 99A -0.011810 100A -0.007165 101A -0.006300 102A 0.000287 103A 0.001332 104A 0.002241 105A 0.007150 106A 0.011713 107A 0.015060 108A 0.015741 109A 0.020202 110A 0.022293 111A 0.024940 112A 0.028709 113A 0.036243 114A 0.038469 115A 0.043250 116A 0.044405 117A 0.046367 118A 0.054550 119A 0.056953 120A 0.063976 121A 0.064855 122A 0.072233 123A 0.074772 124A 0.076299 125A 0.076905 126A 0.079098 127A 0.083493 128A 0.090772 129A 0.092242 130A 0.099254 131A 0.102135 132A 0.105179 133A 0.109018 134A 0.109758 135A 0.114470 136A 0.117750 137A 0.120919 138A 0.121370 139A 0.125252 140A 0.126510 141A 0.133217 142A 0.135847 143A 0.137104 144A 0.140596 145A 0.141544 146A 0.144470 147A 0.151561 148A 0.155605 149A 0.157960 150A 0.161434 151A 0.163580 152A 0.170452 153A 0.172572 154A 0.173781 155A 0.177799 156A 0.183692 157A 0.185297 158A 0.191315 159A 0.194042 160A 0.194339 161A 0.203344 162A 0.204050 163A 0.207219 164A 0.207839 165A 0.215927 166A 0.220824 167A 0.223308 168A 0.225570 169A 0.228170 170A 0.233980 171A 0.237417 172A 0.240827 173A 0.243918 174A 0.247864 175A 0.254138 176A 0.256206 177A 0.258851 178A 0.265236 179A 0.268000 180A 0.278493 181A 0.279796 182A 0.281597 183A 0.288855 184A 0.290170 185A 0.294903 186A 0.297855 187A 0.304973 188A 0.310837 189A 0.311228 190A 0.315173 191A 0.317343 192A 0.319463 193A 0.321814 194A 0.329510 195A 0.335981 196A 0.338829 197A 0.343007 198A 0.347216 199A 0.348402 200A 0.355885 201A 0.364253 202A 0.365916 203A 0.377496 204A 0.378151 205A 0.381328 206A 0.382979 207A 0.393321 208A 0.397182 209A 0.403366 210A 0.409401 211A 0.412871 212A 0.418075 213A 0.430566 214A 0.433013 215A 0.436279 216A 0.443751 217A 0.450376 218A 0.452967 219A 0.462070 220A 0.467653 221A 0.470585 222A 0.474324 223A 0.478923 224A 0.485833 225A 0.490233 226A 0.495297 227A 0.500908 228A 0.505590 229A 0.509322 230A 0.513533 231A 0.516524 232A 0.518248 233A 0.527033 234A 0.529409 235A 0.532977 236A 0.538934 237A 0.543991 238A 0.545746 239A 0.550497 240A 0.555769 241A 0.562121 242A 0.566882 243A 0.568220 244A 0.575732 245A 0.580775 246A 0.583531 247A 0.587939 248A 0.589336 249A 0.590954 250A 0.598736 251A 0.601272 252A 0.606495 253A 0.611824 254A 0.619869 255A 0.620669 256A 0.627042 257A 0.629410 258A 0.635170 259A 0.642932 260A 0.646502 261A 0.653275 262A 0.654830 263A 0.661076 264A 0.668101 265A 0.672633 266A 0.673830 267A 0.680619 268A 0.681553 269A 0.689672 270A 0.690226 271A 0.694161 272A 0.700251 273A 0.710881 274A 0.718415 275A 0.723594 276A 0.727479 277A 0.731364 278A 0.736222 279A 0.740110 280A 0.747130 281A 0.751707 282A 0.756116 283A 0.765271 284A 0.766825 285A 0.769916 286A 0.771368 287A 0.774788 288A 0.785224 289A 0.789547 290A 0.793525 291A 0.797141 292A 0.802923 293A 0.805082 294A 0.809814 295A 0.812860 296A 0.819559 297A 0.831397 298A 0.834183 299A 0.834882 300A 0.846144 301A 0.852980 302A 0.862244 303A 0.865507 304A 0.869705 305A 0.871801 306A 0.880035 307A 0.887715 308A 0.889154 309A 0.894030 310A 0.903280 311A 0.906792 312A 0.913142 313A 0.914890 314A 0.922123 315A 0.927497 316A 0.928772 317A 0.938773 318A 0.941137 319A 0.950199 320A 0.957251 321A 0.961296 322A 0.964345 323A 0.965880 324A 0.973920 325A 0.977899 326A 0.983312 327A 0.988553 328A 0.999556 329A 1.002308 330A 1.008146 331A 1.015908 332A 1.018841 333A 1.021990 334A 1.031389 335A 1.039138 336A 1.040727 337A 1.044446 338A 1.051613 339A 1.053183 340A 1.066530 341A 1.067872 342A 1.080266 343A 1.085674 344A 1.087386 345A 1.092608 346A 1.099756 347A 1.104386 348A 1.111519 349A 1.118445 350A 1.123932 351A 1.127808 352A 1.132103 353A 1.139452 354A 1.149911 355A 1.157373 356A 1.163525 357A 1.169927 358A 1.178083 359A 1.182636 360A 1.188189 361A 1.195040 362A 1.203195 363A 1.204285 364A 1.209433 365A 1.224777 366A 1.225690 367A 1.232655 368A 1.234820 369A 1.239542 370A 1.250372 371A 1.252293 372A 1.256965 373A 1.263341 374A 1.264701 375A 1.266946 376A 1.283096 377A 1.286575 378A 1.292925 379A 1.302750 380A 1.306665 381A 1.314345 382A 1.319920 383A 1.321146 384A 1.326783 385A 1.330980 386A 1.339352 387A 1.340663 388A 1.344679 389A 1.349224 390A 1.359134 391A 1.363207 392A 1.369693 393A 1.374349 394A 1.382191 395A 1.392846 396A 1.398802 397A 1.400137 398A 1.401297 399A 1.409655 400A 1.417260 401A 1.420756 402A 1.424479 403A 1.427844 404A 1.445279 405A 1.449477 406A 1.459797 407A 1.468074 408A 1.475683 409A 1.482027 410A 1.493691 411A 1.495249 412A 1.502995 413A 1.505142 414A 1.511512 415A 1.519482 416A 1.522401 417A 1.533176 418A 1.539936 419A 1.548259 420A 1.556195 421A 1.561693 422A 1.568340 423A 1.573201 424A 1.583240 425A 1.586411 426A 1.605526 427A 1.614526 428A 1.625894 429A 1.629436 430A 1.634228 431A 1.643419 432A 1.649958 433A 1.667308 434A 1.668484 435A 1.671593 436A 1.686073 437A 1.692173 438A 1.704788 439A 1.712104 440A 1.720836 441A 1.727583 442A 1.740370 443A 1.742929 444A 1.747818 445A 1.758981 446A 1.764617 447A 1.770432 448A 1.777039 449A 1.783550 450A 1.793314 451A 1.798727 452A 1.813117 453A 1.825592 454A 1.836565 455A 1.843626 456A 1.849401 457A 1.855270 458A 1.867768 459A 1.873793 460A 1.885789 461A 1.894526 462A 1.899657 463A 1.906354 464A 1.913746 465A 1.928930 466A 1.944651 467A 1.950989 468A 1.962400 469A 1.972031 470A 1.989609 471A 1.994748 472A 2.005621 473A 2.014217 474A 2.026387 475A 2.032955 476A 2.055913 477A 2.059973 478A 2.070644 479A 2.076362 480A 2.080564 481A 2.093695 482A 2.097982 483A 2.117404 484A 2.128310 485A 2.144256 486A 2.155740 487A 2.177380 488A 2.181571 489A 2.191438 490A 2.210803 491A 2.232215 492A 2.244542 493A 2.257201 494A 2.268678 495A 2.281911 496A 2.299356 497A 2.329515 498A 2.348369 499A 2.371024 500A 2.417635 501A 2.431698 502A 2.478740 503A 2.513207 504A 2.525915 505A 2.536466 506A 2.587985 507A 2.624461 508A 2.640216 509A 2.647647 510A 2.676705 511A 2.686129 512A 2.743062 513A 2.744150 514A 2.760516 515A 2.770130 516A 2.784519 517A 2.805360 518A 2.817278 519A 2.852191 520A 2.854152 521A 2.865944 522A 2.877391 523A 2.891103 524A 2.894515 525A 2.906436 526A 2.914860 527A 2.918581 528A 2.925028 529A 2.944619 530A 2.951366 531A 2.967044 532A 2.971107 533A 2.993217 534A 2.996695 535A 3.019429 536A 3.024725 537A 3.030071 538A 3.036318 539A 3.047241 540A 3.065025 541A 3.068903 542A 3.084092 543A 3.089460 544A 3.093098 545A 3.102231 546A 3.109991 547A 3.123997 548A 3.131794 549A 3.140548 550A 3.151166 551A 3.155541 552A 3.160168 553A 3.174760 554A 3.184973 555A 3.193112 556A 3.198451 557A 3.205356 558A 3.210103 559A 3.214528 560A 3.223045 561A 3.228190 562A 3.242031 563A 3.255763 564A 3.262005 565A 3.270902 566A 3.278510 567A 3.284360 568A 3.296557 569A 3.301045 570A 3.305116 571A 3.309293 572A 3.314870 573A 3.333051 574A 3.338022 575A 3.341753 576A 3.359004 577A 3.366445 578A 3.371167 579A 3.372293 580A 3.384859 581A 3.389993 582A 3.395665 583A 3.406838 584A 3.408906 585A 3.418741 586A 3.432574 587A 3.440684 588A 3.444150 589A 3.461851 590A 3.476738 591A 3.483690 592A 3.501181 593A 3.507862 594A 3.513489 595A 3.516933 596A 3.527598 597A 3.530827 598A 3.538746 599A 3.552686 600A 3.557358 601A 3.565562 602A 3.576789 603A 3.578676 604A 3.594398 605A 3.603293 606A 3.615813 607A 3.622522 608A 3.634573 609A 3.640886 610A 3.648165 611A 3.660502 612A 3.665724 613A 3.676204 614A 3.684387 615A 3.693475 616A 3.697553 617A 3.702959 618A 3.710558 619A 3.720454 620A 3.734522 621A 3.743679 622A 3.761933 623A 3.769494 624A 3.791657 625A 3.803460 626A 3.813522 627A 3.824900 628A 3.832876 629A 3.841396 630A 3.851061 631A 3.861490 632A 3.874152 633A 3.887612 634A 3.898576 635A 3.924102 636A 3.927342 637A 3.929919 638A 3.944322 639A 3.952374 640A 3.959840 641A 3.979811 642A 3.988623 643A 4.002611 644A 4.009929 645A 4.023643 646A 4.031801 647A 4.041115 648A 4.046148 649A 4.061701 650A 4.088997 651A 4.101581 652A 4.115056 653A 4.118471 654A 4.135103 655A 4.138368 656A 4.155479 657A 4.167040 658A 4.176304 659A 4.188648 660A 4.190168 661A 4.218232 662A 4.226126 663A 4.248443 664A 4.256385 665A 4.257500 666A 4.267814 667A 4.274362 668A 4.285758 669A 4.308688 670A 4.316992 671A 4.330244 672A 4.334924 673A 4.340739 674A 4.357911 675A 4.369402 676A 4.390085 677A 4.398018 678A 4.406359 679A 4.412131 680A 4.414153 681A 4.443096 682A 4.450160 683A 4.462018 684A 4.475013 685A 4.496528 686A 4.504287 687A 4.520503 688A 4.532018 689A 4.538351 690A 4.561260 691A 4.568002 692A 4.578904 693A 4.583016 694A 4.600895 695A 4.614273 696A 4.623727 697A 4.636086 698A 4.644971 699A 4.656986 700A 4.681360 701A 4.687939 702A 4.696228 703A 4.705463 704A 4.719546 705A 4.727074 706A 4.743048 707A 4.747776 708A 4.762928 709A 4.777909 710A 4.795624 711A 4.815238 712A 4.829080 713A 4.844064 714A 4.847350 715A 4.862336 716A 4.874602 717A 4.879017 718A 4.895217 719A 4.906292 720A 4.926288 721A 4.930871 722A 4.947126 723A 4.966218 724A 4.969164 725A 4.981657 726A 4.990714 727A 5.014001 728A 5.035939 729A 5.038099 730A 5.042874 731A 5.058691 732A 5.061914 733A 5.074083 734A 5.082853 735A 5.097616 736A 5.119167 737A 5.136758 738A 5.139041 739A 5.162288 740A 5.192960 741A 5.200101 742A 5.214476 743A 5.230573 744A 5.241069 745A 5.250508 746A 5.273689 747A 5.281124 748A 5.313366 749A 5.320665 750A 5.345291 751A 5.353468 752A 5.369576 753A 5.394860 754A 5.432596 755A 5.465736 756A 5.475075 757A 5.489270 758A 5.510737 759A 5.513458 760A 5.514899 761A 5.542282 762A 5.563321 763A 5.569882 764A 5.598825 765A 5.625575 766A 5.642761 767A 5.670141 768A 5.686447 769A 5.724762 770A 5.757731 771A 5.786687 772A 5.814472 773A 5.836484 774A 5.937080 775A 5.955069 776A 5.979456 777A 6.009709 778A 6.055084 779A 6.073076 780A 6.102915 781A 6.124943 782A 6.151862 783A 6.155365 784A 6.183387 785A 6.224252 786A 6.262002 787A 6.274529 788A 6.292266 789A 6.316088 790A 6.360452 791A 6.376026 792A 6.412319 793A 6.448982 794A 6.501957 795A 6.738222 796A 15.558127 797A 15.699157 798A 16.551456 799A 17.025958 800A 17.470926 801A 17.582010 802A 18.212676 803A 18.516143 804A 18.947757 805A 20.299378 Final Occupation by Irrep: A DOCC [ 37 ] SOCC [ 1 ] NA [ 38 ] NB [ 37 ] @DF-UKS Final Energy: -422.27586812769653 => Energetics <= Nuclear Repulsion Energy = 542.8946446703497486 One-Electron Energy = -1619.6936000227929071 Two-Electron Energy = 701.4111747522996438 DFT Exchange-Correlation Energy = -46.8880875275531466 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -422.2758681276965262 UHF NO Occupations: HONO-2 : 36 A 1.9994556 HONO-1 : 37 A 1.9983708 HONO-0 : 38 A 1.0000000 LUNO+0 : 39 A 0.0016292 LUNO+1 : 40 A 0.0005444 LUNO+2 : 41 A 0.0004338 LUNO+3 : 42 A 0.0001693 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -181.2971647 185.0174713 3.7203066 Dipole Y : 55.1515390 -57.4210150 -2.2694760 Dipole Z : -337.9860068 346.8015125 8.8155058 Magnitude : 9.8338367 ------------------------------------------------------------------------------------ *** tstop() called on cpn3221 at Mon Jan 26 13:01:28 2026 Module time: user time = 5330.45 seconds = 88.84 minutes system time = 56.47 seconds = 0.94 minutes total time = 116 seconds = 1.93 minutes Total time: user time = 16087.98 seconds = 268.13 minutes system time = 197.31 seconds = 3.29 minutes total time = 359 seconds = 5.98 minutes => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on cpn3221 *** at Mon Jan 26 13:01:28 2026 => Loading Basis Set <= Name: ANONYMOUSF3AA6F0A Role: ORBITAL Keyword: BASIS atoms 1-3, 9, 12, 15, 19, 22, 26-28, 34, 37, 40, 44, 47 entry C line 239 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 4, 8, 29, 33 entry N line 285 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25, 30-32, 35-36, 38-39, 41-43, 45-46, 48-50 entry H line 40 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 51 entry RN line 34 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/mb-set.gbs --------------------------------------------------------- SAPT(DFT): delta HF Dimer --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 48 Threads, 238418 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 2, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.904636944279 -0.339816174373 -1.873644324339 12.000000000000 C -0.265361225721 -0.959817014373 -2.173639744339 12.000000000000 C -0.695361525721 0.980183515627 -1.243643254339 12.000000000000 N 0.584637254279 0.870184815627 -1.343645544339 14.003074004430 H 1.854633894279 -0.829815944373 -1.943644014339 1.007825032230 H -0.345363055721 -1.949816784373 -2.573645084339 1.007825032230 H -1.275363355721 1.920184055627 -0.993647064339 1.007825032230 N -1.215365805721 -0.119818774373 -1.763643704339 14.003074004430 C -2.585360915721 -0.529816714373 -1.973642794339 12.000000000000 H -2.545360005721 -1.639817324373 -1.983644934339 1.007825032230 H -3.165362745721 -0.129817094373 -1.113642184339 1.007825032230 C -3.135363975721 -0.169816104373 -3.333643404339 12.000000000000 H -2.595363055721 -0.729815564373 -4.143640964339 1.007825032230 H -4.155360615721 -0.589816174373 -3.413641424339 1.007825032230 C 1.554638474279 1.880183135627 -0.913641424339 12.000000000000 H 1.644634804279 2.710184965627 -1.683641874339 1.007825032230 H 1.324635114279 2.430184285627 0.086354765661 1.007825032230 H 2.574635114279 1.430184285627 -0.903643094339 1.007825032230 C -3.255366715721 1.230183515627 -3.773645844339 12.000000000000 H -2.185367025721 1.570183675627 -3.783644164339 1.007825032230 H -3.855365195721 1.850182445627 -3.023642034339 1.007825032230 C -3.975360305721 1.230183515627 -5.163645234339 12.000000000000 H -3.645366105721 0.390183365627 -5.773642034339 1.007825032230 H -5.065364275721 1.120182905627 -5.083643404339 1.007825032230 H -3.955363665721 2.180182375627 -5.783640354339 1.007825032230 C -0.035365495721 -1.549817164373 1.086354765661 12.000000000000 C 1.264637554279 -1.299815264373 1.416356595661 12.000000000000 C 0.004635414279 -0.979817474373 3.166356595661 12.000000000000 N -0.815364275721 -1.269816484373 2.166356595661 14.003074004430 H -0.385363975721 -1.929818234373 0.066358125661 1.007825032230 H 2.164631454279 -1.399815644373 0.816358125661 1.007825032230 H -0.265361225721 -0.659815874373 4.146359955661 1.007825032230 N 1.274639694279 -0.979817474373 2.786359345661 14.003074004430 C 2.514637554279 -0.829815944373 3.596356905661 12.000000000000 H 2.234638774279 -0.489817704373 4.626355675661 1.007825032230 H 3.094639384279 -1.739817704373 3.696355375661 1.007825032230 C 3.504635414279 0.200182835627 3.066358125661 12.000000000000 H 4.174641214279 0.510184205627 3.906354455661 1.007825032230 H 4.264637554279 -0.339816174373 2.386357815661 1.007825032230 C -2.245364585721 -1.639817324373 2.196355375661 12.000000000000 H -2.695369155721 -1.619816864373 1.206357515661 1.007825032230 H -2.285365495721 -2.739815794373 2.416356595661 1.007825032230 H -2.925364885721 -1.149817554373 2.936353235661 1.007825032230 C 2.924641214279 1.440182605627 2.526357205661 12.000000000000 H 2.394634804279 2.040182985627 3.336354765661 1.007825032230 H 2.204632364279 1.160181915627 1.726357965661 1.007825032230 C 3.824635114279 2.320183675627 1.756352935661 12.000000000000 H 4.714634504279 2.620182905627 2.346356905661 1.007825032230 H 4.124638164279 1.860184585627 0.796357665661 1.007825032230 H 3.334644874279 3.270184435627 1.576360255661 1.007825032230 Gh(RN) 0.000005304279 0.000010115627 -0.000021714339 222.017578200000 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e RN BASIS ANONYMOUSF3AA6F0A 669a0deb9aa7766e604a77f7ce41d558d1aac249 Running in c1 symmetry. Rotational constants: A = 0.01787 B = 0.00553 C = 0.00462 [cm^-1] Rotational constants: A = 535.63987 B = 165.93071 C = 138.37233 [MHz] Nuclear repulsion = 1641.675520190901807 Charge = 2 Multiplicity = 1 Electrons = 152 Nalpha = 76 Nbeta = 76 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== -AO BASIS SET INFORMATION: Name = ANONYMOUSF3AA6F0A Blend = AUG-CC-PVTZ + MB-SET Total number of shells = 565 Number of primitives = 945 Number of AO = 1908 Number of SO = 1659 Maximum AM = 3 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 19s 6p 3d 2f // 5s 4p 3d 2f 2 C 19s 6p 3d 2f // 5s 4p 3d 2f 3 C 19s 6p 3d 2f // 5s 4p 3d 2f 4 N 19s 6p 3d 2f // 5s 4p 3d 2f 5 H 6s 3p 2d // 4s 3p 2d 6 H 6s 3p 2d // 4s 3p 2d 7 H 6s 3p 2d // 4s 3p 2d 8 N 19s 6p 3d 2f // 5s 4p 3d 2f 9 C 19s 6p 3d 2f // 5s 4p 3d 2f 10 H 6s 3p 2d // 4s 3p 2d 11 H 6s 3p 2d // 4s 3p 2d 12 C 19s 6p 3d 2f // 5s 4p 3d 2f 13 H 6s 3p 2d // 4s 3p 2d 14 H 6s 3p 2d // 4s 3p 2d 15 C 19s 6p 3d 2f // 5s 4p 3d 2f 16 H 6s 3p 2d // 4s 3p 2d 17 H 6s 3p 2d // 4s 3p 2d 18 H 6s 3p 2d // 4s 3p 2d 19 C 19s 6p 3d 2f // 5s 4p 3d 2f 20 H 6s 3p 2d // 4s 3p 2d 21 H 6s 3p 2d // 4s 3p 2d 22 C 19s 6p 3d 2f // 5s 4p 3d 2f 23 H 6s 3p 2d // 4s 3p 2d 24 H 6s 3p 2d // 4s 3p 2d 25 H 6s 3p 2d // 4s 3p 2d 26 C 19s 6p 3d 2f // 5s 4p 3d 2f 27 C 19s 6p 3d 2f // 5s 4p 3d 2f 28 C 19s 6p 3d 2f // 5s 4p 3d 2f 29 N 19s 6p 3d 2f // 5s 4p 3d 2f 30 H 6s 3p 2d // 4s 3p 2d 31 H 6s 3p 2d // 4s 3p 2d 32 H 6s 3p 2d // 4s 3p 2d 33 N 19s 6p 3d 2f // 5s 4p 3d 2f 34 C 19s 6p 3d 2f // 5s 4p 3d 2f 35 H 6s 3p 2d // 4s 3p 2d 36 H 6s 3p 2d // 4s 3p 2d 37 C 19s 6p 3d 2f // 5s 4p 3d 2f 38 H 6s 3p 2d // 4s 3p 2d 39 H 6s 3p 2d // 4s 3p 2d 40 C 19s 6p 3d 2f // 5s 4p 3d 2f 41 H 6s 3p 2d // 4s 3p 2d 42 H 6s 3p 2d // 4s 3p 2d 43 H 6s 3p 2d // 4s 3p 2d 44 C 19s 6p 3d 2f // 5s 4p 3d 2f 45 H 6s 3p 2d // 4s 3p 2d 46 H 6s 3p 2d // 4s 3p 2d 47 C 19s 6p 3d 2f // 5s 4p 3d 2f 48 H 6s 3p 2d // 4s 3p 2d 49 H 6s 3p 2d // 4s 3p 2d 50 H 6s 3p 2d // 4s 3p 2d 51 RN 5s 5p 3d 2f // 5s 5p 3d 2f ==> AO Basis Functions <== [ ANONYMOUSF3AA6F0A ] spherical **** C 1 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 2 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 3 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** N 4 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** H 5 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 6 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 7 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** N 8 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** C 9 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 10 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 11 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 12 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 13 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 14 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 15 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 16 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 17 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 18 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 19 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 20 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 21 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 22 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 23 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 24 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 25 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 26 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 27 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 28 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** N 29 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** H 30 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 31 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 32 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** N 33 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** C 34 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 35 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 36 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 37 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 38 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 39 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 40 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 41 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 42 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 43 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 44 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 45 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 46 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 47 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 48 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 49 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 50 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** RN 51 S 1 1.00 3.12500000 1.00000000 S 1 1.00 1.25000000 1.00000000 S 1 1.00 0.50000000 1.00000000 S 1 1.00 0.20000000 1.00000000 S 1 1.00 0.08000000 1.00000000 P 1 1.00 3.12500000 1.00000000 P 1 1.00 1.25000000 1.00000000 P 1 1.00 0.50000000 1.00000000 P 1 1.00 0.20000000 1.00000000 P 1 1.00 0.08000000 1.00000000 D 1 1.00 0.75000000 1.00000000 D 1 1.00 0.30000000 1.00000000 D 1 1.00 0.12000000 1.00000000 F 1 1.00 0.47434165 1.00000000 F 1 1.00 0.18973666 1.00000000 **** => Loading Basis Set <= Name: ANONYMOUS10B4B062 Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 9, 12, 15, 19, 22, 26-28, 34, 37, 40, 44, 47 entry C line 162 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4, 8, 29, 33 entry N line 224 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25, 30-32, 35-36, 38-39, 41-43, 45-46, 48-50 entry H line 70 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 51 entry RN line 79 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/mb-set-ri.gbs ==> Integral Setup <== DFHelper Memory: AOs need 59.772 GiB; user supplied 174.623 GiB. SCF_SUBTYPE=INCORE selected. In-core MEM_DF algorithm will be used. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 48 Memory [MiB]: 178813 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 21.1058 Fitting Condition: 1E-10 => Auxiliary Basis Set <= -AO BASIS SET INFORMATION: Name = ANONYMOUS10B4B062 Blend = AUG-CC-PVTZ-JKFIT + MB-SET-RI Total number of shells = 1046 Number of primitives = 1046 Number of AO = 4451 Number of SO = 3586 Maximum AM = 5 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 2 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 3 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 4 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 5 H 5s 4p 3d 2f // 5s 4p 3d 2f 6 H 5s 4p 3d 2f // 5s 4p 3d 2f 7 H 5s 4p 3d 2f // 5s 4p 3d 2f 8 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 9 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 10 H 5s 4p 3d 2f // 5s 4p 3d 2f 11 H 5s 4p 3d 2f // 5s 4p 3d 2f 12 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 13 H 5s 4p 3d 2f // 5s 4p 3d 2f 14 H 5s 4p 3d 2f // 5s 4p 3d 2f 15 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 16 H 5s 4p 3d 2f // 5s 4p 3d 2f 17 H 5s 4p 3d 2f // 5s 4p 3d 2f 18 H 5s 4p 3d 2f // 5s 4p 3d 2f 19 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 20 H 5s 4p 3d 2f // 5s 4p 3d 2f 21 H 5s 4p 3d 2f // 5s 4p 3d 2f 22 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 23 H 5s 4p 3d 2f // 5s 4p 3d 2f 24 H 5s 4p 3d 2f // 5s 4p 3d 2f 25 H 5s 4p 3d 2f // 5s 4p 3d 2f 26 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 27 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 28 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 29 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 30 H 5s 4p 3d 2f // 5s 4p 3d 2f 31 H 5s 4p 3d 2f // 5s 4p 3d 2f 32 H 5s 4p 3d 2f // 5s 4p 3d 2f 33 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 34 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 35 H 5s 4p 3d 2f // 5s 4p 3d 2f 36 H 5s 4p 3d 2f // 5s 4p 3d 2f 37 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 38 H 5s 4p 3d 2f // 5s 4p 3d 2f 39 H 5s 4p 3d 2f // 5s 4p 3d 2f 40 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 41 H 5s 4p 3d 2f // 5s 4p 3d 2f 42 H 5s 4p 3d 2f // 5s 4p 3d 2f 43 H 5s 4p 3d 2f // 5s 4p 3d 2f 44 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 45 H 5s 4p 3d 2f // 5s 4p 3d 2f 46 H 5s 4p 3d 2f // 5s 4p 3d 2f 47 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 48 H 5s 4p 3d 2f // 5s 4p 3d 2f 49 H 5s 4p 3d 2f // 5s 4p 3d 2f 50 H 5s 4p 3d 2f // 5s 4p 3d 2f 51 RN 6s 6p 5d 4f 3g 2h // 6s 6p 5d 4f 3g 2h ==> AO Basis Functions <== [ ANONYMOUS10B4B062 ] spherical **** C 1 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 2 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 3 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** N 4 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** H 5 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 6 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 7 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** N 8 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** C 9 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 10 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 11 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 12 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 13 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 14 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 15 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 16 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 17 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 18 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 19 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 20 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 21 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 22 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 23 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 24 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 25 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 26 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 27 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 28 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** N 29 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** H 30 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 31 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 32 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** N 33 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** C 34 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 35 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 36 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 37 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 38 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 39 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 40 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 41 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 42 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 43 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 44 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 45 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 46 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 47 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 48 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 49 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 50 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** RN 51 S 1 1.00 8.00000000 1.00000000 S 1 1.00 3.47826000 1.00000000 S 1 1.00 1.51228000 1.00000000 S 1 1.00 0.65750000 1.00000000 S 1 1.00 0.28580000 1.00000000 S 1 1.00 0.12400000 1.00000000 P 1 1.00 8.00000000 1.00000000 P 1 1.00 3.47826000 1.00000000 P 1 1.00 1.51228000 1.00000000 P 1 1.00 0.65750000 1.00000000 P 1 1.00 0.28580000 1.00000000 P 1 1.00 0.12400000 1.00000000 D 1 1.00 5.00000000 1.00000000 D 1 1.00 2.17000000 1.00000000 D 1 1.00 0.94000000 1.00000000 D 1 1.00 0.41000000 1.00000000 D 1 1.00 0.18000000 1.00000000 F 1 1.00 3.50000000 1.00000000 F 1 1.00 1.52000000 1.00000000 F 1 1.00 0.66000000 1.00000000 F 1 1.00 0.29000000 1.00000000 G 1 1.00 2.50000000 1.00000000 G 1 1.00 1.00000000 1.00000000 G 1 1.00 0.40000000 1.00000000 H 1 1.00 1.50000000 1.00000000 H 1 1.00 0.60000000 1.00000000 **** Minimum eigenvalue in the overlap matrix is 3.0847870482E-07. Reciprocal condition number of the overlap matrix is 1.1137872158E-08. Using symmetric orthogonalization. MO non-orthonormality 2.690834e-17 ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 1659 1659 ------------------------- Total 1659 1659 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -781.01927080839528 -7.81019e+02 0.00000e+00 Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 1: -294.51635069636319 4.86503e+02 5.83841e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 2: -308.71146357373198 -1.41951e+01 1.69738e-02 ADIIS/DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 3: -646.52876802988953 -3.37817e+02 9.35955e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 4: -653.94806015834513 -7.41929e+00 9.26489e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 5: -688.31272407700533 -3.43647e+01 7.34553e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 6: -715.13687662279676 -2.68242e+01 7.30987e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 7: -810.39537124420997 -9.52585e+01 3.43888e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 8: -833.04660025787564 -2.26512e+01 2.02453e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 9: -819.76718234062901 1.32794e+01 2.53793e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 10: -840.17918265500828 -2.04120e+01 5.92846e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 11: -840.73020424771926 -5.51022e-01 2.82785e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 12: -840.84742725156889 -1.17223e-01 7.58786e-05 DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 13: -840.85760315169773 -1.01759e-02 3.07524e-05 DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 14: -840.85918991074379 -1.58676e-03 1.12636e-05 DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 15: -840.85941838624592 -2.28476e-04 3.75302e-06 DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 16: -840.85944491210012 -2.65259e-05 1.44381e-06 DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 17: -840.85944962254518 -4.71045e-06 5.12430e-07 DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 18: -840.85945045573158 -8.33186e-07 1.70869e-07 DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 19: -840.85945058836239 -1.32631e-07 7.76019e-08 DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 20: -840.85945061391033 -2.55479e-08 3.57019e-08 DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 21: -840.85945061922382 -5.31350e-09 1.27592e-08 DIIS Occupation by irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF iter 22: -840.85945061992993 -7.06109e-10 4.65201e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.918856 2A -15.918097 3A -15.910411 4A -15.905637 5A -11.604783 6A -11.601634 7A -11.545740 8A -11.539832 9A -11.536487 10A -11.533683 11A -11.532111 12A -11.529357 13A -11.519963 14A -11.517695 15A -11.448842 16A -11.433929 17A -11.433647 18A -11.424406 19A -11.408549 20A -11.389170 21A -1.688759 22A -1.661122 23A -1.532330 24A -1.515213 25A -1.332544 26A -1.322690 27A -1.307027 28A -1.304638 29A -1.256562 30A -1.251093 31A -1.208913 32A -1.187581 33A -1.124646 34A -1.122602 35A -1.097355 36A -1.095186 37A -1.075946 38A -1.071312 39A -1.019614 40A -1.010715 41A -0.975368 42A -0.973183 43A -0.948436 44A -0.931418 45A -0.910589 46A -0.901014 47A -0.897398 48A -0.891218 49A -0.884756 50A -0.877057 51A -0.866304 52A -0.863075 53A -0.853679 54A -0.846836 55A -0.841554 56A -0.828315 57A -0.814157 58A -0.808200 59A -0.799798 60A -0.793264 61A -0.789292 62A -0.783311 63A -0.758162 64A -0.725667 65A -0.719109 66A -0.702593 67A -0.700909 68A -0.694124 69A -0.679500 70A -0.670127 71A -0.666652 72A -0.663448 73A -0.659182 74A -0.642526 75A -0.614581 76A -0.608284 Virtual: 77A -0.161300 78A -0.152559 79A -0.144503 80A -0.138866 81A -0.137455 82A -0.131695 83A -0.124675 84A -0.119452 85A -0.117419 86A -0.114657 87A -0.110341 88A -0.107278 89A -0.104251 90A -0.099448 91A -0.098758 92A -0.095614 93A -0.093506 94A -0.092125 95A -0.088257 96A -0.087765 97A -0.078317 98A -0.077093 99A -0.075628 100A -0.072500 101A -0.070996 102A -0.070348 103A -0.068929 104A -0.068600 105A -0.061553 106A -0.061226 107A -0.059122 108A -0.057524 109A -0.056060 110A -0.052292 111A -0.051016 112A -0.049252 113A -0.047919 114A -0.045788 115A -0.045071 116A -0.042530 117A -0.039400 118A -0.037448 119A -0.035727 120A -0.034062 121A -0.032067 122A -0.030560 123A -0.029023 124A -0.027546 125A -0.024259 126A -0.023789 127A -0.021827 128A -0.019597 129A -0.017717 130A -0.015789 131A -0.014869 132A -0.012240 133A -0.009637 134A -0.008934 135A -0.005181 136A -0.002708 137A -0.002295 138A -0.001787 139A -0.000609 140A 0.001928 141A 0.005512 142A 0.006442 143A 0.008504 144A 0.009352 145A 0.010483 146A 0.013440 147A 0.016394 148A 0.016779 149A 0.020399 150A 0.021139 151A 0.024148 152A 0.026423 153A 0.030216 154A 0.030790 155A 0.033669 156A 0.035406 157A 0.038854 158A 0.040620 159A 0.042043 160A 0.044100 161A 0.044698 162A 0.046670 163A 0.048737 164A 0.052309 165A 0.053395 166A 0.054841 167A 0.059017 168A 0.062696 169A 0.064722 170A 0.066144 171A 0.067144 172A 0.069826 173A 0.071615 174A 0.073057 175A 0.076425 176A 0.077114 177A 0.081944 178A 0.082695 179A 0.083808 180A 0.087122 181A 0.089101 182A 0.089436 183A 0.092078 184A 0.094398 185A 0.095837 186A 0.097225 187A 0.099665 188A 0.101963 189A 0.103909 190A 0.105537 191A 0.108600 192A 0.109606 193A 0.110604 194A 0.114000 195A 0.115521 196A 0.116730 197A 0.118294 198A 0.123594 199A 0.126902 200A 0.129146 201A 0.130142 202A 0.134299 203A 0.134621 204A 0.137385 205A 0.139581 206A 0.140196 207A 0.143439 208A 0.147556 209A 0.148407 210A 0.149510 211A 0.152438 212A 0.155909 213A 0.157786 214A 0.159696 215A 0.161614 216A 0.164044 217A 0.167281 218A 0.168405 219A 0.170734 220A 0.171975 221A 0.173619 222A 0.175788 223A 0.178585 224A 0.180869 225A 0.183092 226A 0.185530 227A 0.187460 228A 0.189726 229A 0.191659 230A 0.192581 231A 0.195605 232A 0.198079 233A 0.200665 234A 0.201923 235A 0.206486 236A 0.207454 237A 0.210208 238A 0.212311 239A 0.214944 240A 0.216878 241A 0.219278 242A 0.221853 243A 0.222409 244A 0.223766 245A 0.225435 246A 0.228150 247A 0.232259 248A 0.233229 249A 0.237469 250A 0.238519 251A 0.240499 252A 0.243295 253A 0.244148 254A 0.246410 255A 0.247989 256A 0.249043 257A 0.249755 258A 0.252524 259A 0.255206 260A 0.255903 261A 0.258469 262A 0.260290 263A 0.262786 264A 0.263514 265A 0.265501 266A 0.268111 267A 0.269172 268A 0.270259 269A 0.274631 270A 0.275831 271A 0.280121 272A 0.281357 273A 0.283952 274A 0.285457 275A 0.289454 276A 0.291643 277A 0.292163 278A 0.295088 279A 0.297122 280A 0.297995 281A 0.299554 282A 0.302164 283A 0.302772 284A 0.303725 285A 0.305428 286A 0.308451 287A 0.309877 288A 0.311402 289A 0.314659 290A 0.316962 291A 0.318169 292A 0.320388 293A 0.321619 294A 0.324669 295A 0.326218 296A 0.326859 297A 0.329862 298A 0.330189 299A 0.334530 300A 0.336322 301A 0.337013 302A 0.339810 303A 0.341728 304A 0.344821 305A 0.344893 306A 0.345813 307A 0.348472 308A 0.351330 309A 0.353445 310A 0.355382 311A 0.357642 312A 0.358538 313A 0.361177 314A 0.362362 315A 0.364559 316A 0.367890 317A 0.369942 318A 0.370939 319A 0.373484 320A 0.375425 321A 0.378034 322A 0.381335 323A 0.383234 324A 0.383782 325A 0.386188 326A 0.389348 327A 0.391451 328A 0.393748 329A 0.396569 330A 0.397790 331A 0.400193 332A 0.402761 333A 0.404311 334A 0.406134 335A 0.410234 336A 0.411477 337A 0.414919 338A 0.417328 339A 0.419019 340A 0.419815 341A 0.423060 342A 0.427742 343A 0.428656 344A 0.434780 345A 0.436225 346A 0.438433 347A 0.439171 348A 0.441096 349A 0.444828 350A 0.446369 351A 0.448567 352A 0.451774 353A 0.452299 354A 0.454925 355A 0.455675 356A 0.458272 357A 0.461351 358A 0.464143 359A 0.465690 360A 0.469268 361A 0.472970 362A 0.473525 363A 0.476611 364A 0.477962 365A 0.480057 366A 0.484573 367A 0.487540 368A 0.490235 369A 0.491189 370A 0.496809 371A 0.497824 372A 0.500974 373A 0.503360 374A 0.505944 375A 0.507791 376A 0.510628 377A 0.514275 378A 0.515776 379A 0.517606 380A 0.521768 381A 0.523367 382A 0.526799 383A 0.529698 384A 0.531572 385A 0.534823 386A 0.537585 387A 0.539205 388A 0.542577 389A 0.545950 390A 0.547925 391A 0.550452 392A 0.551316 393A 0.557305 394A 0.560514 395A 0.562365 396A 0.564520 397A 0.567563 398A 0.572431 399A 0.572882 400A 0.574955 401A 0.577929 402A 0.582509 403A 0.584279 404A 0.586862 405A 0.587843 406A 0.590957 407A 0.593565 408A 0.597709 409A 0.600563 410A 0.602538 411A 0.607985 412A 0.613695 413A 0.614978 414A 0.618571 415A 0.624285 416A 0.624798 417A 0.627112 418A 0.630813 419A 0.630969 420A 0.633911 421A 0.641625 422A 0.643301 423A 0.646398 424A 0.649973 425A 0.655499 426A 0.655965 427A 0.657953 428A 0.661496 429A 0.663046 430A 0.665798 431A 0.670212 432A 0.672684 433A 0.673866 434A 0.674758 435A 0.678005 436A 0.679531 437A 0.684737 438A 0.688868 439A 0.691030 440A 0.693409 441A 0.696250 442A 0.698190 443A 0.700998 444A 0.702832 445A 0.704764 446A 0.707201 447A 0.707867 448A 0.712281 449A 0.717085 450A 0.720174 451A 0.722465 452A 0.724721 453A 0.726710 454A 0.730029 455A 0.731294 456A 0.733593 457A 0.736762 458A 0.738670 459A 0.739583 460A 0.746315 461A 0.748110 462A 0.750179 463A 0.751299 464A 0.754670 465A 0.754964 466A 0.755850 467A 0.757908 468A 0.760616 469A 0.764202 470A 0.766168 471A 0.770194 472A 0.772842 473A 0.774519 474A 0.775156 475A 0.776873 476A 0.779905 477A 0.782188 478A 0.786170 479A 0.788746 480A 0.790676 481A 0.793642 482A 0.795424 483A 0.796265 484A 0.798365 485A 0.801897 486A 0.805618 487A 0.808369 488A 0.811159 489A 0.813346 490A 0.816025 491A 0.817376 492A 0.820978 493A 0.821953 494A 0.824897 495A 0.827942 496A 0.832913 497A 0.836609 498A 0.837899 499A 0.839335 500A 0.842190 501A 0.844758 502A 0.850416 503A 0.851720 504A 0.852652 505A 0.857150 506A 0.858579 507A 0.861103 508A 0.863388 509A 0.865975 510A 0.867010 511A 0.873941 512A 0.875716 513A 0.878808 514A 0.880937 515A 0.883842 516A 0.885861 517A 0.888113 518A 0.890368 519A 0.891141 520A 0.896438 521A 0.899062 522A 0.900575 523A 0.907353 524A 0.909002 525A 0.910554 526A 0.911323 527A 0.913229 528A 0.914615 529A 0.920575 530A 0.922877 531A 0.925750 532A 0.927240 533A 0.932724 534A 0.935034 535A 0.936690 536A 0.937283 537A 0.939449 538A 0.947377 539A 0.948422 540A 0.950680 541A 0.954433 542A 0.955137 543A 0.957419 544A 0.960563 545A 0.963093 546A 0.966952 547A 0.968690 548A 0.974494 549A 0.975204 550A 0.977631 551A 0.980654 552A 0.983157 553A 0.985153 554A 0.987751 555A 0.988527 556A 0.990724 557A 0.992998 558A 0.995209 559A 0.995703 560A 0.998633 561A 1.001447 562A 1.004149 563A 1.007846 564A 1.008824 565A 1.013528 566A 1.015208 567A 1.017084 568A 1.021062 569A 1.022195 570A 1.028452 571A 1.030808 572A 1.032303 573A 1.037230 574A 1.040133 575A 1.043305 576A 1.043733 577A 1.045409 578A 1.049703 579A 1.052131 580A 1.056193 581A 1.060394 582A 1.062402 583A 1.065147 584A 1.067104 585A 1.070865 586A 1.073436 587A 1.076001 588A 1.077536 589A 1.079051 590A 1.085758 591A 1.086939 592A 1.088087 593A 1.093721 594A 1.098089 595A 1.100021 596A 1.101032 597A 1.105007 598A 1.108274 599A 1.110611 600A 1.112334 601A 1.114868 602A 1.117702 603A 1.124206 604A 1.126971 605A 1.128894 606A 1.130899 607A 1.132603 608A 1.136287 609A 1.138864 610A 1.141142 611A 1.144419 612A 1.148388 613A 1.153030 614A 1.154503 615A 1.158687 616A 1.160398 617A 1.163692 618A 1.164869 619A 1.166338 620A 1.170582 621A 1.174220 622A 1.177368 623A 1.181155 624A 1.182709 625A 1.184191 626A 1.185629 627A 1.188332 628A 1.192629 629A 1.196218 630A 1.201427 631A 1.201678 632A 1.206170 633A 1.207029 634A 1.213017 635A 1.215881 636A 1.217907 637A 1.220890 638A 1.223925 639A 1.228994 640A 1.233941 641A 1.237390 642A 1.240010 643A 1.242357 644A 1.244132 645A 1.246912 646A 1.250610 647A 1.253029 648A 1.258157 649A 1.260651 650A 1.265521 651A 1.268236 652A 1.270909 653A 1.273511 654A 1.280978 655A 1.283930 656A 1.285590 657A 1.287065 658A 1.289811 659A 1.296821 660A 1.300862 661A 1.302367 662A 1.304550 663A 1.308768 664A 1.311877 665A 1.316307 666A 1.317403 667A 1.322873 668A 1.325864 669A 1.327651 670A 1.328696 671A 1.332238 672A 1.336299 673A 1.339088 674A 1.341813 675A 1.344387 676A 1.346362 677A 1.354064 678A 1.355751 679A 1.360631 680A 1.361624 681A 1.364864 682A 1.366959 683A 1.370346 684A 1.372055 685A 1.374692 686A 1.378996 687A 1.382986 688A 1.386099 689A 1.387404 690A 1.392849 691A 1.393640 692A 1.398872 693A 1.402095 694A 1.403644 695A 1.405683 696A 1.409044 697A 1.413610 698A 1.415537 699A 1.420695 700A 1.422242 701A 1.426655 702A 1.428522 703A 1.433901 704A 1.439472 705A 1.440250 706A 1.442352 707A 1.446776 708A 1.450311 709A 1.453834 710A 1.455523 711A 1.456271 712A 1.463775 713A 1.465763 714A 1.467451 715A 1.470684 716A 1.476268 717A 1.477213 718A 1.481110 719A 1.482131 720A 1.486396 721A 1.491668 722A 1.492526 723A 1.496923 724A 1.502149 725A 1.504786 726A 1.505886 727A 1.509618 728A 1.513931 729A 1.516679 730A 1.522529 731A 1.526123 732A 1.528631 733A 1.529735 734A 1.534224 735A 1.535826 736A 1.536535 737A 1.540150 738A 1.542909 739A 1.546574 740A 1.551179 741A 1.554595 742A 1.557053 743A 1.560370 744A 1.562499 745A 1.565136 746A 1.566057 747A 1.569820 748A 1.570958 749A 1.574817 750A 1.577644 751A 1.580861 752A 1.583961 753A 1.585776 754A 1.587448 755A 1.591999 756A 1.594826 757A 1.598965 758A 1.601129 759A 1.609335 760A 1.610099 761A 1.612381 762A 1.613281 763A 1.615977 764A 1.620040 765A 1.626856 766A 1.627263 767A 1.632046 768A 1.633119 769A 1.635043 770A 1.640700 771A 1.645667 772A 1.648370 773A 1.650413 774A 1.654078 775A 1.656735 776A 1.661043 777A 1.663492 778A 1.664981 779A 1.670952 780A 1.673712 781A 1.676847 782A 1.680733 783A 1.682571 784A 1.688252 785A 1.690841 786A 1.692214 787A 1.695483 788A 1.702189 789A 1.704128 790A 1.705316 791A 1.708778 792A 1.710170 793A 1.715620 794A 1.717584 795A 1.719440 796A 1.724960 797A 1.726698 798A 1.729185 799A 1.733357 800A 1.737082 801A 1.741076 802A 1.745577 803A 1.747834 804A 1.750583 805A 1.752273 806A 1.754610 807A 1.759311 808A 1.760680 809A 1.763845 810A 1.765379 811A 1.774582 812A 1.777712 813A 1.784350 814A 1.786659 815A 1.789301 816A 1.790960 817A 1.794258 818A 1.797373 819A 1.798905 820A 1.805852 821A 1.807955 822A 1.811129 823A 1.812059 824A 1.817292 825A 1.821023 826A 1.825887 827A 1.828719 828A 1.831912 829A 1.833862 830A 1.835949 831A 1.840474 832A 1.843983 833A 1.847609 834A 1.851469 835A 1.854121 836A 1.857862 837A 1.860542 838A 1.865043 839A 1.867801 840A 1.873069 841A 1.875812 842A 1.877570 843A 1.881659 844A 1.887946 845A 1.889468 846A 1.896646 847A 1.897607 848A 1.899312 849A 1.902290 850A 1.905640 851A 1.910768 852A 1.917632 853A 1.921305 854A 1.923580 855A 1.929304 856A 1.932511 857A 1.936365 858A 1.940309 859A 1.942893 860A 1.946092 861A 1.946477 862A 1.948331 863A 1.955646 864A 1.962324 865A 1.967598 866A 1.969638 867A 1.974776 868A 1.981658 869A 1.983006 870A 1.989378 871A 1.995862 872A 1.998317 873A 2.000884 874A 2.003657 875A 2.007658 876A 2.010550 877A 2.014880 878A 2.015994 879A 2.022216 880A 2.027607 881A 2.028161 882A 2.031885 883A 2.040679 884A 2.045138 885A 2.047611 886A 2.055622 887A 2.058311 888A 2.060519 889A 2.067163 890A 2.069014 891A 2.069982 892A 2.074653 893A 2.080997 894A 2.083667 895A 2.084802 896A 2.091188 897A 2.096056 898A 2.099356 899A 2.104931 900A 2.107465 901A 2.108981 902A 2.115276 903A 2.120191 904A 2.122754 905A 2.130912 906A 2.137097 907A 2.138209 908A 2.140288 909A 2.142376 910A 2.146700 911A 2.150691 912A 2.159194 913A 2.161550 914A 2.166838 915A 2.167921 916A 2.171164 917A 2.177644 918A 2.179267 919A 2.186501 920A 2.186852 921A 2.190732 922A 2.195146 923A 2.198289 924A 2.209357 925A 2.213455 926A 2.217363 927A 2.223503 928A 2.225593 929A 2.226593 930A 2.231765 931A 2.235289 932A 2.241620 933A 2.245115 934A 2.245544 935A 2.253160 936A 2.260869 937A 2.264999 938A 2.268986 939A 2.273296 940A 2.275557 941A 2.276863 942A 2.279361 943A 2.289532 944A 2.294462 945A 2.297903 946A 2.306302 947A 2.313268 948A 2.316780 949A 2.327487 950A 2.328186 951A 2.339496 952A 2.347848 953A 2.350148 954A 2.353967 955A 2.358405 956A 2.359370 957A 2.366300 958A 2.371742 959A 2.379484 960A 2.384529 961A 2.387349 962A 2.399005 963A 2.401532 964A 2.404619 965A 2.407704 966A 2.416484 967A 2.419420 968A 2.431634 969A 2.432975 970A 2.437287 971A 2.447867 972A 2.451218 973A 2.454248 974A 2.461802 975A 2.469467 976A 2.473479 977A 2.475207 978A 2.479519 979A 2.486238 980A 2.496772 981A 2.503212 982A 2.508564 983A 2.511194 984A 2.519592 985A 2.522524 986A 2.533399 987A 2.538413 988A 2.542501 989A 2.550243 990A 2.552294 991A 2.554666 992A 2.562831 993A 2.569258 994A 2.573942 995A 2.581441 996A 2.599603 997A 2.606118 998A 2.611478 999A 2.619691 1000A 2.625957 1001A 2.629317 1002A 2.640306 1003A 2.649629 1004A 2.652474 1005A 2.660832 1006A 2.669477 1007A 2.682767 1008A 2.690809 1009A 2.695173 1010A 2.700778 1011A 2.716704 1012A 2.725768 1013A 2.745578 1014A 2.748203 1015A 2.755164 1016A 2.762361 1017A 2.772449 1018A 2.782673 1019A 2.790720 1020A 2.803505 1021A 2.815846 1022A 2.832752 1023A 2.843270 1024A 2.855600 1025A 2.856137 1026A 2.882480 1027A 2.899802 1028A 2.901460 1029A 2.908212 1030A 2.923871 1031A 2.938431 1032A 2.956056 1033A 2.972681 1034A 2.981652 1035A 3.000888 1036A 3.028260 1037A 3.035457 1038A 3.050893 1039A 3.055710 1040A 3.070286 1041A 3.103362 1042A 3.116638 1043A 3.121395 1044A 3.140245 1045A 3.145045 1046A 3.159881 1047A 3.164151 1048A 3.178396 1049A 3.180793 1050A 3.197963 1051A 3.209544 1052A 3.216020 1053A 3.227569 1054A 3.239395 1055A 3.245821 1056A 3.251218 1057A 3.262802 1058A 3.277992 1059A 3.288474 1060A 3.289955 1061A 3.297295 1062A 3.298822 1063A 3.307868 1064A 3.313629 1065A 3.322504 1066A 3.327347 1067A 3.332392 1068A 3.338409 1069A 3.346502 1070A 3.347948 1071A 3.354664 1072A 3.361360 1073A 3.367267 1074A 3.372770 1075A 3.381561 1076A 3.389492 1077A 3.393564 1078A 3.395931 1079A 3.399943 1080A 3.404236 1081A 3.413722 1082A 3.417320 1083A 3.423165 1084A 3.430511 1085A 3.435538 1086A 3.446320 1087A 3.448715 1088A 3.451995 1089A 3.454913 1090A 3.465339 1091A 3.470421 1092A 3.475514 1093A 3.479934 1094A 3.485575 1095A 3.489015 1096A 3.493115 1097A 3.500005 1098A 3.507809 1099A 3.516937 1100A 3.521318 1101A 3.525950 1102A 3.531285 1103A 3.537065 1104A 3.538708 1105A 3.539702 1106A 3.546290 1107A 3.552643 1108A 3.557511 1109A 3.560611 1110A 3.567895 1111A 3.569106 1112A 3.573529 1113A 3.580402 1114A 3.584330 1115A 3.586862 1116A 3.593733 1117A 3.597498 1118A 3.598534 1119A 3.604450 1120A 3.611253 1121A 3.614203 1122A 3.615366 1123A 3.620926 1124A 3.625687 1125A 3.629271 1126A 3.631530 1127A 3.633999 1128A 3.636633 1129A 3.643453 1130A 3.648918 1131A 3.650215 1132A 3.657074 1133A 3.659359 1134A 3.665464 1135A 3.667721 1136A 3.670177 1137A 3.675060 1138A 3.677778 1139A 3.680923 1140A 3.689432 1141A 3.693092 1142A 3.694421 1143A 3.703133 1144A 3.703721 1145A 3.710373 1146A 3.712762 1147A 3.715003 1148A 3.718549 1149A 3.725630 1150A 3.732291 1151A 3.735006 1152A 3.736915 1153A 3.740675 1154A 3.746335 1155A 3.752527 1156A 3.754618 1157A 3.758212 1158A 3.759260 1159A 3.762060 1160A 3.767382 1161A 3.771239 1162A 3.775162 1163A 3.780868 1164A 3.782860 1165A 3.785352 1166A 3.793524 1167A 3.797553 1168A 3.798781 1169A 3.801489 1170A 3.806732 1171A 3.807737 1172A 3.810566 1173A 3.812825 1174A 3.820666 1175A 3.823821 1176A 3.829673 1177A 3.836127 1178A 3.840935 1179A 3.842022 1180A 3.846588 1181A 3.847621 1182A 3.853985 1183A 3.858794 1184A 3.859998 1185A 3.866911 1186A 3.868486 1187A 3.873544 1188A 3.882628 1189A 3.885778 1190A 3.888214 1191A 3.893970 1192A 3.896208 1193A 3.903794 1194A 3.906920 1195A 3.908699 1196A 3.913238 1197A 3.916348 1198A 3.917374 1199A 3.919203 1200A 3.930699 1201A 3.932502 1202A 3.935835 1203A 3.936624 1204A 3.941567 1205A 3.949288 1206A 3.950503 1207A 3.953489 1208A 3.958009 1209A 3.968483 1210A 3.970342 1211A 3.975567 1212A 3.980349 1213A 3.980702 1214A 3.987075 1215A 3.988526 1216A 3.989358 1217A 3.996268 1218A 4.002743 1219A 4.009858 1220A 4.011602 1221A 4.016100 1222A 4.019857 1223A 4.023792 1224A 4.030257 1225A 4.032491 1226A 4.042744 1227A 4.045019 1228A 4.050161 1229A 4.052933 1230A 4.058745 1231A 4.059655 1232A 4.066257 1233A 4.074696 1234A 4.077934 1235A 4.081602 1236A 4.084980 1237A 4.089004 1238A 4.090300 1239A 4.094897 1240A 4.102184 1241A 4.109551 1242A 4.112608 1243A 4.117433 1244A 4.122254 1245A 4.123911 1246A 4.130109 1247A 4.133966 1248A 4.137824 1249A 4.141400 1250A 4.146415 1251A 4.149843 1252A 4.152658 1253A 4.156222 1254A 4.158362 1255A 4.164216 1256A 4.167443 1257A 4.173225 1258A 4.178251 1259A 4.182210 1260A 4.188028 1261A 4.191278 1262A 4.194159 1263A 4.198513 1264A 4.205175 1265A 4.210255 1266A 4.219473 1267A 4.224926 1268A 4.226151 1269A 4.230000 1270A 4.238500 1271A 4.243458 1272A 4.244712 1273A 4.248867 1274A 4.254104 1275A 4.257618 1276A 4.265049 1277A 4.267728 1278A 4.276818 1279A 4.278105 1280A 4.283448 1281A 4.288180 1282A 4.292337 1283A 4.295620 1284A 4.308501 1285A 4.309913 1286A 4.312160 1287A 4.318414 1288A 4.320596 1289A 4.325009 1290A 4.333354 1291A 4.338305 1292A 4.345274 1293A 4.348726 1294A 4.353790 1295A 4.357906 1296A 4.364955 1297A 4.372984 1298A 4.373952 1299A 4.379832 1300A 4.384571 1301A 4.386354 1302A 4.393122 1303A 4.397693 1304A 4.399286 1305A 4.405980 1306A 4.408835 1307A 4.421428 1308A 4.424044 1309A 4.431152 1310A 4.438883 1311A 4.444740 1312A 4.452504 1313A 4.456089 1314A 4.457781 1315A 4.467843 1316A 4.471576 1317A 4.471905 1318A 4.481760 1319A 4.484510 1320A 4.495697 1321A 4.501419 1322A 4.503908 1323A 4.508752 1324A 4.514422 1325A 4.514921 1326A 4.525486 1327A 4.527535 1328A 4.530404 1329A 4.535084 1330A 4.546319 1331A 4.552841 1332A 4.557225 1333A 4.561216 1334A 4.569888 1335A 4.576095 1336A 4.579286 1337A 4.586604 1338A 4.590722 1339A 4.599930 1340A 4.603874 1341A 4.608678 1342A 4.611457 1343A 4.621996 1344A 4.637784 1345A 4.642327 1346A 4.645607 1347A 4.653457 1348A 4.660542 1349A 4.662875 1350A 4.670298 1351A 4.673839 1352A 4.680547 1353A 4.686160 1354A 4.690445 1355A 4.694286 1356A 4.697296 1357A 4.702553 1358A 4.708861 1359A 4.712348 1360A 4.719146 1361A 4.726516 1362A 4.731284 1363A 4.735279 1364A 4.736677 1365A 4.744072 1366A 4.748136 1367A 4.753686 1368A 4.760823 1369A 4.763549 1370A 4.764878 1371A 4.771349 1372A 4.772965 1373A 4.785152 1374A 4.790502 1375A 4.792615 1376A 4.798307 1377A 4.801974 1378A 4.805778 1379A 4.811460 1380A 4.821362 1381A 4.822647 1382A 4.830937 1383A 4.840557 1384A 4.845404 1385A 4.850187 1386A 4.857290 1387A 4.863641 1388A 4.869773 1389A 4.873380 1390A 4.878384 1391A 4.883293 1392A 4.889551 1393A 4.899058 1394A 4.901407 1395A 4.911400 1396A 4.915176 1397A 4.922534 1398A 4.927174 1399A 4.933158 1400A 4.936902 1401A 4.945777 1402A 4.953741 1403A 4.958051 1404A 4.961669 1405A 4.963665 1406A 4.973825 1407A 4.983531 1408A 4.990241 1409A 4.995732 1410A 5.000434 1411A 5.007024 1412A 5.009410 1413A 5.019368 1414A 5.021919 1415A 5.025159 1416A 5.031198 1417A 5.036180 1418A 5.042691 1419A 5.056625 1420A 5.059977 1421A 5.064379 1422A 5.071057 1423A 5.075137 1424A 5.083141 1425A 5.086495 1426A 5.096915 1427A 5.100560 1428A 5.111956 1429A 5.114598 1430A 5.117760 1431A 5.127849 1432A 5.135345 1433A 5.136036 1434A 5.143681 1435A 5.152271 1436A 5.160580 1437A 5.165732 1438A 5.170845 1439A 5.171910 1440A 5.174968 1441A 5.184757 1442A 5.193111 1443A 5.195100 1444A 5.202568 1445A 5.204503 1446A 5.208303 1447A 5.214127 1448A 5.219631 1449A 5.223099 1450A 5.228685 1451A 5.233161 1452A 5.243669 1453A 5.246737 1454A 5.250980 1455A 5.253205 1456A 5.258942 1457A 5.264667 1458A 5.274631 1459A 5.282355 1460A 5.293155 1461A 5.297998 1462A 5.303894 1463A 5.315385 1464A 5.318124 1465A 5.324595 1466A 5.329521 1467A 5.334450 1468A 5.343098 1469A 5.347584 1470A 5.356616 1471A 5.361701 1472A 5.368527 1473A 5.372165 1474A 5.375132 1475A 5.383963 1476A 5.388428 1477A 5.397463 1478A 5.400782 1479A 5.404559 1480A 5.414656 1481A 5.418991 1482A 5.422129 1483A 5.429743 1484A 5.435610 1485A 5.437867 1486A 5.445323 1487A 5.463046 1488A 5.463764 1489A 5.467479 1490A 5.474014 1491A 5.477466 1492A 5.484961 1493A 5.500618 1494A 5.504314 1495A 5.513220 1496A 5.517790 1497A 5.529843 1498A 5.536281 1499A 5.542559 1500A 5.549359 1501A 5.561765 1502A 5.570542 1503A 5.578347 1504A 5.588929 1505A 5.593677 1506A 5.598658 1507A 5.602872 1508A 5.617749 1509A 5.626388 1510A 5.637891 1511A 5.642579 1512A 5.645876 1513A 5.660784 1514A 5.665007 1515A 5.669113 1516A 5.675956 1517A 5.681218 1518A 5.693060 1519A 5.699219 1520A 5.709465 1521A 5.715370 1522A 5.729410 1523A 5.735871 1524A 5.739301 1525A 5.749208 1526A 5.755465 1527A 5.767283 1528A 5.772900 1529A 5.781861 1530A 5.788374 1531A 5.801247 1532A 5.806248 1533A 5.809815 1534A 5.818742 1535A 5.838318 1536A 5.847448 1537A 5.852153 1538A 5.858612 1539A 5.869899 1540A 5.877302 1541A 5.892453 1542A 5.894420 1543A 5.906553 1544A 5.917532 1545A 5.923409 1546A 5.928188 1547A 5.935019 1548A 5.946514 1549A 5.950409 1550A 5.956836 1551A 5.966663 1552A 5.975273 1553A 5.984212 1554A 5.990624 1555A 6.007778 1556A 6.011614 1557A 6.019182 1558A 6.027497 1559A 6.030451 1560A 6.040442 1561A 6.055390 1562A 6.064172 1563A 6.076672 1564A 6.081728 1565A 6.094265 1566A 6.099028 1567A 6.116028 1568A 6.135916 1569A 6.141113 1570A 6.155597 1571A 6.158181 1572A 6.177317 1573A 6.188975 1574A 6.195148 1575A 6.209898 1576A 6.211552 1577A 6.218056 1578A 6.225999 1579A 6.236433 1580A 6.251072 1581A 6.270741 1582A 6.300459 1583A 6.346580 1584A 6.362990 1585A 6.377167 1586A 6.398006 1587A 6.421958 1588A 6.448677 1589A 6.482968 1590A 6.494867 1591A 6.520939 1592A 6.527016 1593A 6.546966 1594A 6.554834 1595A 6.580640 1596A 6.589825 1597A 6.608338 1598A 6.616694 1599A 6.627784 1600A 6.633254 1601A 6.663423 1602A 6.666342 1603A 6.678335 1604A 6.687200 1605A 6.696421 1606A 6.704853 1607A 6.713356 1608A 6.726912 1609A 6.744515 1610A 6.756894 1611A 6.762635 1612A 6.777045 1613A 6.782878 1614A 6.815690 1615A 6.827504 1616A 6.848167 1617A 6.871805 1618A 6.891782 1619A 6.910639 1620A 6.920598 1621A 6.928134 1622A 6.940307 1623A 6.944034 1624A 6.961872 1625A 7.009596 1626A 7.024166 1627A 7.041464 1628A 7.051733 1629A 7.082618 1630A 7.138949 1631A 7.178050 1632A 7.201443 1633A 7.216776 1634A 7.311337 1635A 7.414631 1636A 12.215450 1637A 13.711241 1638A 13.836289 1639A 14.294246 1640A 17.091444 1641A 17.418870 1642A 17.709474 1643A 18.323279 1644A 18.354248 1645A 18.432058 1646A 18.496546 1647A 18.707892 1648A 18.762492 1649A 18.887152 1650A 18.998235 1651A 19.602994 1652A 19.857196 1653A 20.237703 1654A 20.519031 1655A 21.262067 1656A 21.946638 1657A 22.034957 1658A 22.693777 1659A 24.865761 Final Occupation by Irrep: A DOCC [ 76 ] NA [ 76 ] NB [ 76 ] @DF-RHF Final Energy: -840.85945061992993 => Energetics <= Nuclear Repulsion Energy = 1641.6755201909018069 One-Electron Energy = -4362.2264572922204025 Two-Electron Energy = 1879.6914864813886652 Total Energy = -840.8594506199299303 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.9497641 -1.1639317 -0.2141676 Dipole Y : -9.4506769 8.5571131 -0.8935638 Dipole Z : 7.3631239 -5.7468304 1.6162935 Magnitude : 1.8592280 ------------------------------------------------------------------------------------ *** tstop() called on cpn3221 at Mon Jan 26 13:03:44 2026 Module time: user time = 5153.02 seconds = 85.88 minutes system time = 198.80 seconds = 3.31 minutes total time = 136 seconds = 2.27 minutes Total time: user time = 21241.02 seconds = 354.02 minutes system time = 396.12 seconds = 6.60 minutes total time = 495 seconds = 8.25 minutes => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on cpn3221 *** at Mon Jan 26 13:03:44 2026 => Loading Basis Set <= Name: ANONYMOUSF3AA6F0A Role: ORBITAL Keyword: BASIS atoms 1-3, 9, 12, 15, 19, 22, 26-28, 34, 37, 40, 44, 47 entry C line 239 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 4, 8, 29, 33 entry N line 285 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25, 30-32, 35-36, 38-39, 41-43, 45-46, 48-50 entry H line 40 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 51 entry RN line 34 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/mb-set.gbs --------------------------------------------------------- SAPT(DFT): delta HF Monomer A --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 48 Threads, 238418 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.904636944279 -0.339816174373 -1.873644324339 12.000000000000 C -0.265361225721 -0.959817014373 -2.173639744339 12.000000000000 C -0.695361525721 0.980183515627 -1.243643254339 12.000000000000 N 0.584637254279 0.870184815627 -1.343645544339 14.003074004430 H 1.854633894279 -0.829815944373 -1.943644014339 1.007825032230 H -0.345363055721 -1.949816784373 -2.573645084339 1.007825032230 H -1.275363355721 1.920184055627 -0.993647064339 1.007825032230 N -1.215365805721 -0.119818774373 -1.763643704339 14.003074004430 C -2.585360915721 -0.529816714373 -1.973642794339 12.000000000000 H -2.545360005721 -1.639817324373 -1.983644934339 1.007825032230 H -3.165362745721 -0.129817094373 -1.113642184339 1.007825032230 C -3.135363975721 -0.169816104373 -3.333643404339 12.000000000000 H -2.595363055721 -0.729815564373 -4.143640964339 1.007825032230 H -4.155360615721 -0.589816174373 -3.413641424339 1.007825032230 C 1.554638474279 1.880183135627 -0.913641424339 12.000000000000 H 1.644634804279 2.710184965627 -1.683641874339 1.007825032230 H 1.324635114279 2.430184285627 0.086354765661 1.007825032230 H 2.574635114279 1.430184285627 -0.903643094339 1.007825032230 C -3.255366715721 1.230183515627 -3.773645844339 12.000000000000 H -2.185367025721 1.570183675627 -3.783644164339 1.007825032230 H -3.855365195721 1.850182445627 -3.023642034339 1.007825032230 C -3.975360305721 1.230183515627 -5.163645234339 12.000000000000 H -3.645366105721 0.390183365627 -5.773642034339 1.007825032230 H -5.065364275721 1.120182905627 -5.083643404339 1.007825032230 H -3.955363665721 2.180182375627 -5.783640354339 1.007825032230 Gh(C) -0.035365495721 -1.549817164373 1.086354765661 12.000000000000 Gh(C) 1.264637554279 -1.299815264373 1.416356595661 12.000000000000 Gh(C) 0.004635414279 -0.979817474373 3.166356595661 12.000000000000 Gh(N) -0.815364275721 -1.269816484373 2.166356595661 14.003074004430 Gh(H) -0.385363975721 -1.929818234373 0.066358125661 1.007825032230 Gh(H) 2.164631454279 -1.399815644373 0.816358125661 1.007825032230 Gh(H) -0.265361225721 -0.659815874373 4.146359955661 1.007825032230 Gh(N) 1.274639694279 -0.979817474373 2.786359345661 14.003074004430 Gh(C) 2.514637554279 -0.829815944373 3.596356905661 12.000000000000 Gh(H) 2.234638774279 -0.489817704373 4.626355675661 1.007825032230 Gh(H) 3.094639384279 -1.739817704373 3.696355375661 1.007825032230 Gh(C) 3.504635414279 0.200182835627 3.066358125661 12.000000000000 Gh(H) 4.174641214279 0.510184205627 3.906354455661 1.007825032230 Gh(H) 4.264637554279 -0.339816174373 2.386357815661 1.007825032230 Gh(C) -2.245364585721 -1.639817324373 2.196355375661 12.000000000000 Gh(H) -2.695369155721 -1.619816864373 1.206357515661 1.007825032230 Gh(H) -2.285365495721 -2.739815794373 2.416356595661 1.007825032230 Gh(H) -2.925364885721 -1.149817554373 2.936353235661 1.007825032230 Gh(C) 2.924641214279 1.440182605627 2.526357205661 12.000000000000 Gh(H) 2.394634804279 2.040182985627 3.336354765661 1.007825032230 Gh(H) 2.204632364279 1.160181915627 1.726357965661 1.007825032230 Gh(C) 3.824635114279 2.320183675627 1.756352935661 12.000000000000 Gh(H) 4.714634504279 2.620182905627 2.346356905661 1.007825032230 Gh(H) 4.124638164279 1.860184585627 0.796357665661 1.007825032230 Gh(H) 3.334644874279 3.270184435627 1.576360255661 1.007825032230 Gh(RN) 0.000005304279 0.000010115627 -0.000021714339 222.017578200000 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e RN BASIS ANONYMOUSF3AA6F0A 669a0deb9aa7766e604a77f7ce41d558d1aac249 Running in c1 symmetry. Rotational constants: A = 0.01787 B = 0.00553 C = 0.00462 [cm^-1] Rotational constants: A = 535.63987 B = 165.93071 C = 138.37233 [MHz] Nuclear repulsion = 545.931771027168452 Charge = 1 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== -AO BASIS SET INFORMATION: Name = ANONYMOUSF3AA6F0A Blend = AUG-CC-PVTZ + MB-SET Total number of shells = 565 Number of primitives = 945 Number of AO = 1908 Number of SO = 1659 Maximum AM = 3 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 19s 6p 3d 2f // 5s 4p 3d 2f 2 C 19s 6p 3d 2f // 5s 4p 3d 2f 3 C 19s 6p 3d 2f // 5s 4p 3d 2f 4 N 19s 6p 3d 2f // 5s 4p 3d 2f 5 H 6s 3p 2d // 4s 3p 2d 6 H 6s 3p 2d // 4s 3p 2d 7 H 6s 3p 2d // 4s 3p 2d 8 N 19s 6p 3d 2f // 5s 4p 3d 2f 9 C 19s 6p 3d 2f // 5s 4p 3d 2f 10 H 6s 3p 2d // 4s 3p 2d 11 H 6s 3p 2d // 4s 3p 2d 12 C 19s 6p 3d 2f // 5s 4p 3d 2f 13 H 6s 3p 2d // 4s 3p 2d 14 H 6s 3p 2d // 4s 3p 2d 15 C 19s 6p 3d 2f // 5s 4p 3d 2f 16 H 6s 3p 2d // 4s 3p 2d 17 H 6s 3p 2d // 4s 3p 2d 18 H 6s 3p 2d // 4s 3p 2d 19 C 19s 6p 3d 2f // 5s 4p 3d 2f 20 H 6s 3p 2d // 4s 3p 2d 21 H 6s 3p 2d // 4s 3p 2d 22 C 19s 6p 3d 2f // 5s 4p 3d 2f 23 H 6s 3p 2d // 4s 3p 2d 24 H 6s 3p 2d // 4s 3p 2d 25 H 6s 3p 2d // 4s 3p 2d 26 C 19s 6p 3d 2f // 5s 4p 3d 2f 27 C 19s 6p 3d 2f // 5s 4p 3d 2f 28 C 19s 6p 3d 2f // 5s 4p 3d 2f 29 N 19s 6p 3d 2f // 5s 4p 3d 2f 30 H 6s 3p 2d // 4s 3p 2d 31 H 6s 3p 2d // 4s 3p 2d 32 H 6s 3p 2d // 4s 3p 2d 33 N 19s 6p 3d 2f // 5s 4p 3d 2f 34 C 19s 6p 3d 2f // 5s 4p 3d 2f 35 H 6s 3p 2d // 4s 3p 2d 36 H 6s 3p 2d // 4s 3p 2d 37 C 19s 6p 3d 2f // 5s 4p 3d 2f 38 H 6s 3p 2d // 4s 3p 2d 39 H 6s 3p 2d // 4s 3p 2d 40 C 19s 6p 3d 2f // 5s 4p 3d 2f 41 H 6s 3p 2d // 4s 3p 2d 42 H 6s 3p 2d // 4s 3p 2d 43 H 6s 3p 2d // 4s 3p 2d 44 C 19s 6p 3d 2f // 5s 4p 3d 2f 45 H 6s 3p 2d // 4s 3p 2d 46 H 6s 3p 2d // 4s 3p 2d 47 C 19s 6p 3d 2f // 5s 4p 3d 2f 48 H 6s 3p 2d // 4s 3p 2d 49 H 6s 3p 2d // 4s 3p 2d 50 H 6s 3p 2d // 4s 3p 2d 51 RN 5s 5p 3d 2f // 5s 5p 3d 2f ==> AO Basis Functions <== [ ANONYMOUSF3AA6F0A ] spherical **** C 1 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 2 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 3 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** N 4 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** H 5 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 6 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 7 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** N 8 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** C 9 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 10 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 11 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 12 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 13 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 14 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 15 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 16 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 17 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 18 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 19 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 20 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 21 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 22 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 23 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 24 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 25 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 26 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 27 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 28 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** N 29 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** H 30 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 31 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 32 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** N 33 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** C 34 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 35 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 36 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 37 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 38 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 39 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 40 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 41 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 42 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 43 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 44 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 45 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 46 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 47 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 48 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 49 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 50 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** RN 51 S 1 1.00 3.12500000 1.00000000 S 1 1.00 1.25000000 1.00000000 S 1 1.00 0.50000000 1.00000000 S 1 1.00 0.20000000 1.00000000 S 1 1.00 0.08000000 1.00000000 P 1 1.00 3.12500000 1.00000000 P 1 1.00 1.25000000 1.00000000 P 1 1.00 0.50000000 1.00000000 P 1 1.00 0.20000000 1.00000000 P 1 1.00 0.08000000 1.00000000 D 1 1.00 0.75000000 1.00000000 D 1 1.00 0.30000000 1.00000000 D 1 1.00 0.12000000 1.00000000 F 1 1.00 0.47434165 1.00000000 F 1 1.00 0.18973666 1.00000000 **** => Loading Basis Set <= Name: ANONYMOUS10B4B062 Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 9, 12, 15, 19, 22, 26-28, 34, 37, 40, 44, 47 entry C line 162 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4, 8, 29, 33 entry N line 224 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25, 30-32, 35-36, 38-39, 41-43, 45-46, 48-50 entry H line 70 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 51 entry RN line 79 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/mb-set-ri.gbs Using user-supplied JK object. Re-using passed JK object instead of rebuilding ==> Integral Setup <== Minimum eigenvalue in the overlap matrix is 3.0847870482E-07. Reciprocal condition number of the overlap matrix is 1.1137872158E-08. Using symmetric orthogonalization. MO non-orthonormality 2.690834e-17 ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 1659 1659 ------------------------- Total 1659 1659 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -410.56214884758992 -4.10562e+02 0.00000e+00 Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 1: -128.95184413261478 2.81610e+02 4.00598e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 2: -274.31573951790136 -1.45364e+02 9.45851e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 3: -363.49061099499187 -8.91749e+01 5.39934e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 4: -383.61736749481315 -2.01268e+01 4.31919e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 5: -381.11756116959162 2.49981e+00 3.97556e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 6: -408.54985342392206 -2.74323e+01 2.15856e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 7: -419.10575499977301 -1.05559e+01 9.13688e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 8: -420.28025934810148 -1.17450e+00 3.25682e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 9: -420.45678581157478 -1.76526e-01 9.83168e-05 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 10: -420.47406052340438 -1.72747e-02 3.70996e-05 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 11: -420.47664516185989 -2.58464e-03 1.23799e-05 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 12: -420.47696640217134 -3.21240e-04 4.28999e-06 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 13: -420.47701788810764 -5.14859e-05 1.56468e-06 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 14: -420.47702604623521 -8.15813e-06 5.17133e-07 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 15: -420.47702682124543 -7.75010e-07 1.96435e-07 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 16: -420.47702692923622 -1.07991e-07 7.27329e-08 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 17: -420.47702694987248 -2.06363e-08 2.48620e-08 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 18: -420.47702695276860 -2.89612e-09 1.11850e-08 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 19: -420.47702695337512 -6.06519e-10 3.17653e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.827114 2A -15.813498 3A -11.509749 4A -11.449622 5A -11.437805 6A -11.436100 7A -11.431368 8A -11.358184 9A -11.355238 10A -11.327724 11A -1.595672 12A -1.440101 13A -1.242533 14A -1.219156 15A -1.169697 16A -1.105114 17A -1.033567 18A -1.017651 19A -0.984115 20A -0.933983 21A -0.888123 22A -0.854646 23A -0.816827 24A -0.806633 25A -0.794223 26A -0.772238 27A -0.762050 28A -0.748616 29A -0.720840 30A -0.706141 31A -0.702232 32A -0.648677 33A -0.630055 34A -0.619957 35A -0.598640 36A -0.584172 37A -0.572380 38A -0.517370 Virtual: 39A -0.078323 40A -0.069293 41A -0.064829 42A -0.058771 43A -0.045944 44A -0.045632 45A -0.044045 46A -0.041685 47A -0.039737 48A -0.036197 49A -0.026905 50A -0.024146 51A -0.022775 52A -0.021783 53A -0.019367 54A -0.017745 55A -0.014652 56A -0.009946 57A -0.007251 58A -0.005371 59A -0.004296 60A -0.001774 61A 0.000642 62A 0.002599 63A 0.004183 64A 0.005109 65A 0.008598 66A 0.011373 67A 0.014508 68A 0.015659 69A 0.016657 70A 0.019067 71A 0.020777 72A 0.022188 73A 0.023509 74A 0.026240 75A 0.027151 76A 0.031530 77A 0.033128 78A 0.033836 79A 0.034946 80A 0.038273 81A 0.042436 82A 0.043414 83A 0.046580 84A 0.046988 85A 0.048072 86A 0.050915 87A 0.053444 88A 0.054640 89A 0.056817 90A 0.058764 91A 0.061352 92A 0.063145 93A 0.065810 94A 0.067101 95A 0.070270 96A 0.072880 97A 0.073834 98A 0.074536 99A 0.079399 100A 0.080463 101A 0.083771 102A 0.086629 103A 0.087865 104A 0.089727 105A 0.091591 106A 0.091888 107A 0.093405 108A 0.098222 109A 0.099873 110A 0.100008 111A 0.100816 112A 0.102900 113A 0.108061 114A 0.111243 115A 0.113761 116A 0.116208 117A 0.117822 118A 0.118332 119A 0.119271 120A 0.124218 121A 0.126023 122A 0.128798 123A 0.130034 124A 0.131932 125A 0.133817 126A 0.137153 127A 0.140029 128A 0.141864 129A 0.143338 130A 0.148692 131A 0.150056 132A 0.150978 133A 0.152090 134A 0.154296 135A 0.157880 136A 0.161260 137A 0.162232 138A 0.163024 139A 0.166502 140A 0.168690 141A 0.172042 142A 0.173336 143A 0.174082 144A 0.177664 145A 0.181252 146A 0.182726 147A 0.184248 148A 0.187399 149A 0.190565 150A 0.194771 151A 0.195636 152A 0.198095 153A 0.200942 154A 0.202006 155A 0.204724 156A 0.207247 157A 0.208587 158A 0.215013 159A 0.215978 160A 0.222075 161A 0.222993 162A 0.224763 163A 0.228642 164A 0.231028 165A 0.232795 166A 0.234357 167A 0.236038 168A 0.240300 169A 0.241087 170A 0.243922 171A 0.246787 172A 0.247741 173A 0.250284 174A 0.254230 175A 0.254701 176A 0.257632 177A 0.260960 178A 0.264735 179A 0.265969 180A 0.266927 181A 0.268600 182A 0.270025 183A 0.274930 184A 0.275901 185A 0.280894 186A 0.281838 187A 0.283014 188A 0.284190 189A 0.286444 190A 0.290622 191A 0.292566 192A 0.295609 193A 0.297486 194A 0.300333 195A 0.301342 196A 0.301497 197A 0.303928 198A 0.304808 199A 0.308575 200A 0.308807 201A 0.312322 202A 0.314764 203A 0.315685 204A 0.319058 205A 0.320904 206A 0.323023 207A 0.324879 208A 0.326250 209A 0.326785 210A 0.329955 211A 0.332591 212A 0.334294 213A 0.335427 214A 0.339434 215A 0.339887 216A 0.343311 217A 0.346494 218A 0.348095 219A 0.349482 220A 0.350109 221A 0.354362 222A 0.357321 223A 0.358173 224A 0.361963 225A 0.363085 226A 0.365418 227A 0.366449 228A 0.367798 229A 0.370684 230A 0.373534 231A 0.375230 232A 0.378109 233A 0.382239 234A 0.384181 235A 0.385697 236A 0.388165 237A 0.390424 238A 0.390781 239A 0.392680 240A 0.394303 241A 0.394858 242A 0.396887 243A 0.397599 244A 0.398488 245A 0.404727 246A 0.407244 247A 0.410308 248A 0.410972 249A 0.411618 250A 0.415046 251A 0.417589 252A 0.420928 253A 0.421920 254A 0.424520 255A 0.427459 256A 0.428640 257A 0.430926 258A 0.433310 259A 0.435298 260A 0.437884 261A 0.440356 262A 0.441516 263A 0.445434 264A 0.446112 265A 0.447493 266A 0.451323 267A 0.451964 268A 0.453826 269A 0.455247 270A 0.459413 271A 0.460025 272A 0.463350 273A 0.466168 274A 0.468202 275A 0.470607 276A 0.471062 277A 0.472424 278A 0.474658 279A 0.479187 280A 0.480318 281A 0.484017 282A 0.485599 283A 0.489282 284A 0.491318 285A 0.494380 286A 0.495274 287A 0.497238 288A 0.499664 289A 0.505644 290A 0.507192 291A 0.510343 292A 0.514786 293A 0.517346 294A 0.518535 295A 0.521547 296A 0.523919 297A 0.524456 298A 0.526025 299A 0.528600 300A 0.532213 301A 0.537247 302A 0.538807 303A 0.542697 304A 0.544648 305A 0.546930 306A 0.548992 307A 0.551125 308A 0.553950 309A 0.557412 310A 0.562223 311A 0.565726 312A 0.567159 313A 0.568871 314A 0.571640 315A 0.574378 316A 0.575285 317A 0.579682 318A 0.581719 319A 0.584838 320A 0.586532 321A 0.588507 322A 0.590299 323A 0.594420 324A 0.594922 325A 0.595991 326A 0.601232 327A 0.605039 328A 0.606942 329A 0.608211 330A 0.610675 331A 0.614098 332A 0.617561 333A 0.618361 334A 0.619819 335A 0.623146 336A 0.626624 337A 0.629324 338A 0.633249 339A 0.633891 340A 0.636175 341A 0.639927 342A 0.641295 343A 0.645205 344A 0.646697 345A 0.649147 346A 0.653826 347A 0.656653 348A 0.657043 349A 0.659682 350A 0.663426 351A 0.665537 352A 0.665899 353A 0.669460 354A 0.672762 355A 0.677802 356A 0.680363 357A 0.680595 358A 0.684297 359A 0.688065 360A 0.689215 361A 0.692543 362A 0.695886 363A 0.696187 364A 0.698890 365A 0.702751 366A 0.706538 367A 0.709613 368A 0.712010 369A 0.714399 370A 0.719352 371A 0.722527 372A 0.726369 373A 0.728611 374A 0.729938 375A 0.732676 376A 0.735819 377A 0.736868 378A 0.745698 379A 0.746742 380A 0.748474 381A 0.752291 382A 0.753239 383A 0.756682 384A 0.759570 385A 0.762970 386A 0.763481 387A 0.765936 388A 0.768696 389A 0.772134 390A 0.773324 391A 0.775280 392A 0.779442 393A 0.783297 394A 0.785700 395A 0.789508 396A 0.791689 397A 0.791934 398A 0.794882 399A 0.796960 400A 0.800410 401A 0.801868 402A 0.803553 403A 0.805661 404A 0.808477 405A 0.810523 406A 0.816444 407A 0.816713 408A 0.822668 409A 0.824171 410A 0.829430 411A 0.830513 412A 0.831957 413A 0.837662 414A 0.839587 415A 0.841306 416A 0.842134 417A 0.843932 418A 0.847172 419A 0.849670 420A 0.851845 421A 0.853858 422A 0.860553 423A 0.864934 424A 0.868385 425A 0.870754 426A 0.872945 427A 0.874412 428A 0.876297 429A 0.879707 430A 0.882669 431A 0.885193 432A 0.888869 433A 0.892511 434A 0.895585 435A 0.898541 436A 0.901569 437A 0.907800 438A 0.909539 439A 0.911826 440A 0.914793 441A 0.916533 442A 0.919185 443A 0.922220 444A 0.929137 445A 0.929271 446A 0.931653 447A 0.936920 448A 0.939042 449A 0.942646 450A 0.944627 451A 0.947750 452A 0.951059 453A 0.954502 454A 0.957226 455A 0.959972 456A 0.963482 457A 0.965905 458A 0.969267 459A 0.971981 460A 0.974667 461A 0.979219 462A 0.979751 463A 0.982142 464A 0.989300 465A 0.989869 466A 0.993227 467A 0.999929 468A 1.000467 469A 1.002997 470A 1.005533 471A 1.008566 472A 1.010050 473A 1.012826 474A 1.018505 475A 1.020807 476A 1.023740 477A 1.026996 478A 1.030314 479A 1.032233 480A 1.035121 481A 1.037039 482A 1.040736 483A 1.040911 484A 1.044199 485A 1.046684 486A 1.051107 487A 1.054527 488A 1.056153 489A 1.057221 490A 1.060748 491A 1.064452 492A 1.067344 493A 1.071041 494A 1.072129 495A 1.075178 496A 1.077429 497A 1.079519 498A 1.081557 499A 1.087243 500A 1.089636 501A 1.094221 502A 1.097720 503A 1.098990 504A 1.100224 505A 1.102727 506A 1.104545 507A 1.106177 508A 1.108655 509A 1.110313 510A 1.113723 511A 1.114979 512A 1.117828 513A 1.121007 514A 1.127730 515A 1.130460 516A 1.131317 517A 1.135063 518A 1.138429 519A 1.140427 520A 1.142231 521A 1.146267 522A 1.148603 523A 1.151743 524A 1.152971 525A 1.155780 526A 1.157201 527A 1.157717 528A 1.161516 529A 1.166541 530A 1.169139 531A 1.173841 532A 1.174881 533A 1.175317 534A 1.179665 535A 1.185161 536A 1.186878 537A 1.189778 538A 1.191101 539A 1.195534 540A 1.196741 541A 1.201390 542A 1.204007 543A 1.207295 544A 1.209122 545A 1.212635 546A 1.213774 547A 1.216881 548A 1.219050 549A 1.221772 550A 1.224047 551A 1.224764 552A 1.228623 553A 1.232845 554A 1.235034 555A 1.238537 556A 1.239505 557A 1.242879 558A 1.246369 559A 1.249196 560A 1.250118 561A 1.252443 562A 1.253649 563A 1.261409 564A 1.262409 565A 1.266090 566A 1.268539 567A 1.271012 568A 1.274103 569A 1.279613 570A 1.281511 571A 1.281975 572A 1.283637 573A 1.289929 574A 1.290658 575A 1.296155 576A 1.297569 577A 1.299475 578A 1.300317 579A 1.307222 580A 1.308885 581A 1.312816 582A 1.314237 583A 1.317712 584A 1.320169 585A 1.323510 586A 1.327148 587A 1.331371 588A 1.332082 589A 1.334546 590A 1.336451 591A 1.340459 592A 1.342625 593A 1.344862 594A 1.350261 595A 1.352499 596A 1.354489 597A 1.355452 598A 1.362847 599A 1.365512 600A 1.369075 601A 1.372173 602A 1.374137 603A 1.374171 604A 1.381743 605A 1.384661 606A 1.387533 607A 1.392120 608A 1.393880 609A 1.394634 610A 1.401237 611A 1.404702 612A 1.409292 613A 1.410775 614A 1.413265 615A 1.418444 616A 1.422122 617A 1.423912 618A 1.424529 619A 1.427870 620A 1.429940 621A 1.435536 622A 1.437940 623A 1.440295 624A 1.445986 625A 1.448611 626A 1.453107 627A 1.453776 628A 1.455945 629A 1.460029 630A 1.462348 631A 1.467610 632A 1.470023 633A 1.473053 634A 1.477375 635A 1.479387 636A 1.481271 637A 1.486213 638A 1.489395 639A 1.490700 640A 1.492643 641A 1.494710 642A 1.497765 643A 1.505332 644A 1.507562 645A 1.508571 646A 1.510395 647A 1.514863 648A 1.519364 649A 1.523077 650A 1.527921 651A 1.530364 652A 1.532592 653A 1.535128 654A 1.540499 655A 1.542822 656A 1.548295 657A 1.551679 658A 1.552745 659A 1.553536 660A 1.558568 661A 1.560038 662A 1.561870 663A 1.564321 664A 1.566995 665A 1.572248 666A 1.575414 667A 1.578763 668A 1.581034 669A 1.585678 670A 1.587460 671A 1.592234 672A 1.592902 673A 1.600426 674A 1.601166 675A 1.604490 676A 1.608085 677A 1.612606 678A 1.617576 679A 1.618547 680A 1.619828 681A 1.623504 682A 1.625763 683A 1.631472 684A 1.633088 685A 1.635983 686A 1.636912 687A 1.641216 688A 1.642858 689A 1.644053 690A 1.648655 691A 1.652313 692A 1.656817 693A 1.661376 694A 1.663649 695A 1.666323 696A 1.672270 697A 1.674230 698A 1.678854 699A 1.681075 700A 1.682858 701A 1.684293 702A 1.687950 703A 1.690767 704A 1.697895 705A 1.699646 706A 1.701617 707A 1.704812 708A 1.713254 709A 1.716227 710A 1.719588 711A 1.725078 712A 1.726169 713A 1.728078 714A 1.731284 715A 1.737288 716A 1.739745 717A 1.745021 718A 1.745373 719A 1.748912 720A 1.752624 721A 1.753849 722A 1.758107 723A 1.760390 724A 1.767801 725A 1.772087 726A 1.773425 727A 1.775395 728A 1.779499 729A 1.780112 730A 1.783069 731A 1.789583 732A 1.790198 733A 1.794012 734A 1.799528 735A 1.800248 736A 1.805360 737A 1.809182 738A 1.812801 739A 1.816953 740A 1.820787 741A 1.824263 742A 1.826494 743A 1.830375 744A 1.835142 745A 1.838422 746A 1.839332 747A 1.844034 748A 1.848039 749A 1.850247 750A 1.856005 751A 1.857964 752A 1.863079 753A 1.868300 754A 1.870866 755A 1.874569 756A 1.878935 757A 1.882935 758A 1.886667 759A 1.888743 760A 1.891472 761A 1.895580 762A 1.898191 763A 1.900680 764A 1.903985 765A 1.906910 766A 1.908076 767A 1.911072 768A 1.916817 769A 1.921052 770A 1.925490 771A 1.928009 772A 1.929708 773A 1.936557 774A 1.941616 775A 1.942968 776A 1.944970 777A 1.951851 778A 1.956416 779A 1.961363 780A 1.965824 781A 1.969233 782A 1.970573 783A 1.974988 784A 1.978497 785A 1.980994 786A 1.982328 787A 1.989778 788A 1.990820 789A 1.992403 790A 1.994036 791A 2.005170 792A 2.009061 793A 2.009374 794A 2.010833 795A 2.020960 796A 2.022912 797A 2.025537 798A 2.030320 799A 2.033545 800A 2.037059 801A 2.038482 802A 2.043545 803A 2.048262 804A 2.054408 805A 2.056798 806A 2.060341 807A 2.062446 808A 2.065986 809A 2.072631 810A 2.075040 811A 2.077967 812A 2.080402 813A 2.083318 814A 2.088096 815A 2.091404 816A 2.096235 817A 2.099128 818A 2.100833 819A 2.109523 820A 2.109912 821A 2.116206 822A 2.120019 823A 2.125454 824A 2.128965 825A 2.134290 826A 2.137926 827A 2.141269 828A 2.145816 829A 2.150191 830A 2.152883 831A 2.154098 832A 2.159339 833A 2.161265 834A 2.164120 835A 2.170254 836A 2.172411 837A 2.173780 838A 2.185094 839A 2.187223 840A 2.192070 841A 2.193731 842A 2.195806 843A 2.200660 844A 2.202688 845A 2.204680 846A 2.212535 847A 2.217081 848A 2.221075 849A 2.223816 850A 2.226990 851A 2.231674 852A 2.233626 853A 2.234928 854A 2.238802 855A 2.243529 856A 2.255764 857A 2.257393 858A 2.260240 859A 2.266044 860A 2.268780 861A 2.273150 862A 2.278689 863A 2.281741 864A 2.286134 865A 2.287528 866A 2.290785 867A 2.296731 868A 2.300663 869A 2.308223 870A 2.309207 871A 2.313611 872A 2.315970 873A 2.323939 874A 2.327032 875A 2.333444 876A 2.335443 877A 2.341874 878A 2.347656 879A 2.349043 880A 2.356233 881A 2.364031 882A 2.368782 883A 2.372835 884A 2.379225 885A 2.383448 886A 2.387655 887A 2.389087 888A 2.398373 889A 2.400983 890A 2.405170 891A 2.410355 892A 2.414960 893A 2.422626 894A 2.424606 895A 2.430182 896A 2.435260 897A 2.444052 898A 2.445966 899A 2.451528 900A 2.455188 901A 2.460510 902A 2.465751 903A 2.468626 904A 2.476414 905A 2.485414 906A 2.486752 907A 2.493520 908A 2.495833 909A 2.499094 910A 2.501644 911A 2.507745 912A 2.515299 913A 2.520729 914A 2.523497 915A 2.528963 916A 2.532903 917A 2.542233 918A 2.546253 919A 2.550313 920A 2.555603 921A 2.557878 922A 2.562866 923A 2.565812 924A 2.573875 925A 2.576503 926A 2.586359 927A 2.591978 928A 2.595887 929A 2.600424 930A 2.607619 931A 2.611592 932A 2.618566 933A 2.622041 934A 2.625404 935A 2.629252 936A 2.635377 937A 2.645489 938A 2.649065 939A 2.655058 940A 2.661088 941A 2.669586 942A 2.677015 943A 2.679940 944A 2.688839 945A 2.694727 946A 2.699684 947A 2.706602 948A 2.713925 949A 2.727387 950A 2.733530 951A 2.735221 952A 2.738330 953A 2.741544 954A 2.753694 955A 2.757354 956A 2.758843 957A 2.772166 958A 2.774491 959A 2.780524 960A 2.794367 961A 2.797335 962A 2.809361 963A 2.811875 964A 2.817944 965A 2.822983 966A 2.833686 967A 2.837626 968A 2.843963 969A 2.846649 970A 2.858769 971A 2.861542 972A 2.875752 973A 2.878844 974A 2.887815 975A 2.894001 976A 2.907837 977A 2.918034 978A 2.920858 979A 2.924955 980A 2.931602 981A 2.936220 982A 2.945977 983A 2.951012 984A 2.955255 985A 2.959942 986A 2.971508 987A 2.980626 988A 2.986168 989A 2.987706 990A 2.999467 991A 3.007553 992A 3.033678 993A 3.036074 994A 3.049703 995A 3.055746 996A 3.060178 997A 3.072672 998A 3.082717 999A 3.103839 1000A 3.104901 1001A 3.122592 1002A 3.137407 1003A 3.145063 1004A 3.156152 1005A 3.160494 1006A 3.167837 1007A 3.181358 1008A 3.198765 1009A 3.203308 1010A 3.219682 1011A 3.238559 1012A 3.240806 1013A 3.253956 1014A 3.263220 1015A 3.267781 1016A 3.275301 1017A 3.281432 1018A 3.295734 1019A 3.310873 1020A 3.320724 1021A 3.332150 1022A 3.339375 1023A 3.351177 1024A 3.356781 1025A 3.370214 1026A 3.377555 1027A 3.380651 1028A 3.388805 1029A 3.402255 1030A 3.403758 1031A 3.408649 1032A 3.416922 1033A 3.426428 1034A 3.430081 1035A 3.438959 1036A 3.454733 1037A 3.462935 1038A 3.477112 1039A 3.483803 1040A 3.491810 1041A 3.496226 1042A 3.509066 1043A 3.518395 1044A 3.530179 1045A 3.536290 1046A 3.541010 1047A 3.552787 1048A 3.555289 1049A 3.560902 1050A 3.572534 1051A 3.578555 1052A 3.586600 1053A 3.591608 1054A 3.599589 1055A 3.604355 1056A 3.617081 1057A 3.621789 1058A 3.630363 1059A 3.643532 1060A 3.651718 1061A 3.655872 1062A 3.663045 1063A 3.670325 1064A 3.679537 1065A 3.682929 1066A 3.688629 1067A 3.692866 1068A 3.700504 1069A 3.706250 1070A 3.716619 1071A 3.725193 1072A 3.728061 1073A 3.738230 1074A 3.746149 1075A 3.751393 1076A 3.753403 1077A 3.771335 1078A 3.778232 1079A 3.778467 1080A 3.782658 1081A 3.794317 1082A 3.797773 1083A 3.807723 1084A 3.812036 1085A 3.818956 1086A 3.825349 1087A 3.834239 1088A 3.838200 1089A 3.839680 1090A 3.846384 1091A 3.853828 1092A 3.858453 1093A 3.867924 1094A 3.872040 1095A 3.876907 1096A 3.881865 1097A 3.887442 1098A 3.893403 1099A 3.900346 1100A 3.907690 1101A 3.920402 1102A 3.921714 1103A 3.929544 1104A 3.940095 1105A 3.944184 1106A 3.946132 1107A 3.953904 1108A 3.963177 1109A 3.965583 1110A 3.966553 1111A 3.974869 1112A 3.984118 1113A 3.989163 1114A 3.998152 1115A 4.002406 1116A 4.009776 1117A 4.019568 1118A 4.022932 1119A 4.028143 1120A 4.037173 1121A 4.043648 1122A 4.047326 1123A 4.053651 1124A 4.059132 1125A 4.065156 1126A 4.068752 1127A 4.074627 1128A 4.081255 1129A 4.085683 1130A 4.092972 1131A 4.098135 1132A 4.100760 1133A 4.106590 1134A 4.117085 1135A 4.118784 1136A 4.128884 1137A 4.133456 1138A 4.135217 1139A 4.142303 1140A 4.144957 1141A 4.153226 1142A 4.159636 1143A 4.163243 1144A 4.169613 1145A 4.172939 1146A 4.180147 1147A 4.182580 1148A 4.184073 1149A 4.190093 1150A 4.194395 1151A 4.195099 1152A 4.208901 1153A 4.210526 1154A 4.221384 1155A 4.224030 1156A 4.227709 1157A 4.232331 1158A 4.234288 1159A 4.240499 1160A 4.246391 1161A 4.249343 1162A 4.252838 1163A 4.260085 1164A 4.263379 1165A 4.272560 1166A 4.274112 1167A 4.285403 1168A 4.286997 1169A 4.289350 1170A 4.292580 1171A 4.296781 1172A 4.302470 1173A 4.313065 1174A 4.317921 1175A 4.322241 1176A 4.327313 1177A 4.332321 1178A 4.334284 1179A 4.341269 1180A 4.347885 1181A 4.357563 1182A 4.360981 1183A 4.365065 1184A 4.367630 1185A 4.374471 1186A 4.378890 1187A 4.385015 1188A 4.389190 1189A 4.389881 1190A 4.398656 1191A 4.402537 1192A 4.408859 1193A 4.416217 1194A 4.419406 1195A 4.421675 1196A 4.431351 1197A 4.439287 1198A 4.445073 1199A 4.451289 1200A 4.455486 1201A 4.459066 1202A 4.464546 1203A 4.465884 1204A 4.472729 1205A 4.476331 1206A 4.482012 1207A 4.493338 1208A 4.497563 1209A 4.503229 1210A 4.505663 1211A 4.514248 1212A 4.519861 1213A 4.520280 1214A 4.521607 1215A 4.530652 1216A 4.533515 1217A 4.539282 1218A 4.549275 1219A 4.552990 1220A 4.556656 1221A 4.560287 1222A 4.564980 1223A 4.571728 1224A 4.580146 1225A 4.588679 1226A 4.591388 1227A 4.595520 1228A 4.601418 1229A 4.602085 1230A 4.604827 1231A 4.613679 1232A 4.615004 1233A 4.621056 1234A 4.623855 1235A 4.632390 1236A 4.647715 1237A 4.653119 1238A 4.659132 1239A 4.665216 1240A 4.667547 1241A 4.669372 1242A 4.675847 1243A 4.688092 1244A 4.694098 1245A 4.695263 1246A 4.706301 1247A 4.710568 1248A 4.717305 1249A 4.721156 1250A 4.725735 1251A 4.730876 1252A 4.734356 1253A 4.743156 1254A 4.748747 1255A 4.753677 1256A 4.756516 1257A 4.761779 1258A 4.768751 1259A 4.769278 1260A 4.778856 1261A 4.781514 1262A 4.782680 1263A 4.791461 1264A 4.799512 1265A 4.801414 1266A 4.810638 1267A 4.819991 1268A 4.820643 1269A 4.823192 1270A 4.827534 1271A 4.832897 1272A 4.836304 1273A 4.839026 1274A 4.845348 1275A 4.849634 1276A 4.858185 1277A 4.862913 1278A 4.865675 1279A 4.869344 1280A 4.872351 1281A 4.878784 1282A 4.881810 1283A 4.888709 1284A 4.891562 1285A 4.900874 1286A 4.903877 1287A 4.909624 1288A 4.912867 1289A 4.921545 1290A 4.928114 1291A 4.930880 1292A 4.938071 1293A 4.939984 1294A 4.941479 1295A 4.948700 1296A 4.955501 1297A 4.962785 1298A 4.964571 1299A 4.970845 1300A 4.973068 1301A 4.978075 1302A 4.983707 1303A 4.987737 1304A 5.000336 1305A 5.004359 1306A 5.008112 1307A 5.010057 1308A 5.013892 1309A 5.015558 1310A 5.024493 1311A 5.030413 1312A 5.034914 1313A 5.036574 1314A 5.039768 1315A 5.046688 1316A 5.051452 1317A 5.058140 1318A 5.059775 1319A 5.065805 1320A 5.074834 1321A 5.085588 1322A 5.089814 1323A 5.090217 1324A 5.100939 1325A 5.104827 1326A 5.107645 1327A 5.113575 1328A 5.118521 1329A 5.124990 1330A 5.127273 1331A 5.130904 1332A 5.138428 1333A 5.142296 1334A 5.150613 1335A 5.162009 1336A 5.172244 1337A 5.173627 1338A 5.176586 1339A 5.185978 1340A 5.191139 1341A 5.191738 1342A 5.200623 1343A 5.210228 1344A 5.212655 1345A 5.216442 1346A 5.224458 1347A 5.230631 1348A 5.236176 1349A 5.239872 1350A 5.251189 1351A 5.257981 1352A 5.261024 1353A 5.264121 1354A 5.267313 1355A 5.273918 1356A 5.278971 1357A 5.283383 1358A 5.292682 1359A 5.294810 1360A 5.297157 1361A 5.299456 1362A 5.311276 1363A 5.314006 1364A 5.320241 1365A 5.328119 1366A 5.334150 1367A 5.338549 1368A 5.341670 1369A 5.345366 1370A 5.354305 1371A 5.356591 1372A 5.364665 1373A 5.370961 1374A 5.379276 1375A 5.386881 1376A 5.392730 1377A 5.401656 1378A 5.411013 1379A 5.415274 1380A 5.420655 1381A 5.427853 1382A 5.432592 1383A 5.436972 1384A 5.441106 1385A 5.445219 1386A 5.448414 1387A 5.457845 1388A 5.462362 1389A 5.468338 1390A 5.473783 1391A 5.475757 1392A 5.479848 1393A 5.487889 1394A 5.494295 1395A 5.496646 1396A 5.502872 1397A 5.508745 1398A 5.513188 1399A 5.523106 1400A 5.528631 1401A 5.530720 1402A 5.535127 1403A 5.537604 1404A 5.548655 1405A 5.551186 1406A 5.561767 1407A 5.569912 1408A 5.574947 1409A 5.582772 1410A 5.592551 1411A 5.599130 1412A 5.610183 1413A 5.614076 1414A 5.615652 1415A 5.624564 1416A 5.631105 1417A 5.641184 1418A 5.647359 1419A 5.660686 1420A 5.669018 1421A 5.671531 1422A 5.672538 1423A 5.681476 1424A 5.687385 1425A 5.695252 1426A 5.706288 1427A 5.714002 1428A 5.719185 1429A 5.726869 1430A 5.735322 1431A 5.737894 1432A 5.746324 1433A 5.759315 1434A 5.763765 1435A 5.768653 1436A 5.774304 1437A 5.777531 1438A 5.786338 1439A 5.786965 1440A 5.791497 1441A 5.796453 1442A 5.814448 1443A 5.818643 1444A 5.822855 1445A 5.823875 1446A 5.829804 1447A 5.836465 1448A 5.860336 1449A 5.868742 1450A 5.871563 1451A 5.886172 1452A 5.887159 1453A 5.897991 1454A 5.902658 1455A 5.909017 1456A 5.919374 1457A 5.931392 1458A 5.941793 1459A 5.942410 1460A 5.952310 1461A 5.959451 1462A 5.971945 1463A 5.973469 1464A 5.987380 1465A 5.993673 1466A 5.998522 1467A 6.005145 1468A 6.014928 1469A 6.018674 1470A 6.024721 1471A 6.035076 1472A 6.044403 1473A 6.049467 1474A 6.056797 1475A 6.062245 1476A 6.072577 1477A 6.078756 1478A 6.084889 1479A 6.099386 1480A 6.103521 1481A 6.113084 1482A 6.121951 1483A 6.127424 1484A 6.142167 1485A 6.147138 1486A 6.148741 1487A 6.160636 1488A 6.173893 1489A 6.179125 1490A 6.185754 1491A 6.198182 1492A 6.212680 1493A 6.217945 1494A 6.228007 1495A 6.243991 1496A 6.249236 1497A 6.256241 1498A 6.263678 1499A 6.276937 1500A 6.286954 1501A 6.296570 1502A 6.303898 1503A 6.312914 1504A 6.330900 1505A 6.351055 1506A 6.364402 1507A 6.380394 1508A 6.427615 1509A 6.448634 1510A 6.451620 1511A 6.497725 1512A 6.528941 1513A 6.530426 1514A 6.556778 1515A 6.560354 1516A 6.579325 1517A 6.593883 1518A 6.613489 1519A 6.622667 1520A 6.628860 1521A 6.651615 1522A 6.674116 1523A 6.680428 1524A 6.686865 1525A 6.705211 1526A 6.720280 1527A 6.730483 1528A 6.750757 1529A 6.758690 1530A 6.768505 1531A 6.770100 1532A 6.788180 1533A 6.796461 1534A 6.807592 1535A 6.818863 1536A 6.825799 1537A 6.842634 1538A 6.848127 1539A 6.867028 1540A 6.881356 1541A 6.899456 1542A 6.904279 1543A 6.933448 1544A 6.943490 1545A 6.962189 1546A 6.974874 1547A 6.987525 1548A 6.998685 1549A 7.003561 1550A 7.018233 1551A 7.033178 1552A 7.041582 1553A 7.058513 1554A 7.078661 1555A 7.098423 1556A 7.104416 1557A 7.123908 1558A 7.133868 1559A 7.157546 1560A 7.168327 1561A 7.175848 1562A 7.203007 1563A 7.220024 1564A 7.243424 1565A 7.248945 1566A 7.283977 1567A 7.299662 1568A 7.319242 1569A 7.331357 1570A 7.392243 1571A 7.436108 1572A 7.443113 1573A 7.499734 1574A 7.503412 1575A 7.561187 1576A 7.578223 1577A 7.632549 1578A 7.668931 1579A 7.698465 1580A 7.713366 1581A 7.729554 1582A 7.750094 1583A 7.764144 1584A 7.797301 1585A 7.801941 1586A 7.813185 1587A 7.823405 1588A 7.863210 1589A 7.893785 1590A 7.913560 1591A 7.929707 1592A 7.976878 1593A 7.995710 1594A 8.047490 1595A 8.090822 1596A 8.113854 1597A 8.185077 1598A 8.195525 1599A 8.237100 1600A 8.296661 1601A 8.312473 1602A 8.365819 1603A 8.381044 1604A 8.427095 1605A 8.456816 1606A 8.491467 1607A 8.512933 1608A 8.528865 1609A 8.594156 1610A 8.632365 1611A 8.718220 1612A 8.885721 1613A 9.001275 1614A 9.164288 1615A 9.194576 1616A 9.237171 1617A 9.265457 1618A 9.668654 1619A 9.836755 1620A 9.875178 1621A 10.016787 1622A 10.495299 1623A 10.551940 1624A 10.622847 1625A 10.677125 1626A 10.766081 1627A 10.860504 1628A 10.964532 1629A 11.744031 1630A 11.965406 1631A 12.160645 1632A 12.212208 1633A 12.344284 1634A 12.403550 1635A 12.922670 1636A 13.073394 1637A 13.840856 1638A 13.961332 1639A 14.447405 1640A 17.483770 1641A 18.476049 1642A 18.549213 1643A 18.916097 1644A 19.068899 1645A 19.716451 1646A 20.325425 1647A 21.358339 1648A 22.770550 1649A 24.945345 1650A 54.147252 1651A 54.524647 1652A 54.871660 1653A 55.159112 1654A 55.802202 1655A 56.146841 1656A 57.363698 1657A 60.756094 1658A 64.467718 1659A 65.598910 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF Final Energy: -420.47702695337512 => Energetics <= Nuclear Repulsion Energy = 545.9317710271684518 One-Electron Energy = -1637.9539804048943097 Two-Electron Energy = 671.5451824243507417 Total Energy = -420.4770269533751161 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 185.1475539 -186.1814030 -1.0338491 Dipole Y : -65.0645772 65.9781281 0.9135509 Dipole Z : 349.2302729 -352.5483430 -3.3180701 Magnitude : 3.5934674 ------------------------------------------------------------------------------------ *** tstop() called on cpn3221 at Mon Jan 26 13:04:54 2026 Module time: user time = 2961.70 seconds = 49.36 minutes system time = 91.16 seconds = 1.52 minutes total time = 70 seconds = 1.17 minutes Total time: user time = 24202.72 seconds = 403.38 minutes system time = 487.28 seconds = 8.12 minutes total time = 565 seconds = 9.42 minutes => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on cpn3221 *** at Mon Jan 26 13:04:54 2026 => Loading Basis Set <= Name: ANONYMOUSF3AA6F0A Role: ORBITAL Keyword: BASIS atoms 1-3, 9, 12, 15, 19, 22, 26-28, 34, 37, 40, 44, 47 entry C line 239 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 4, 8, 29, 33 entry N line 285 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25, 30-32, 35-36, 38-39, 41-43, 45-46, 48-50 entry H line 40 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 51 entry RN line 34 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/mb-set.gbs --------------------------------------------------------- SAPT(DFT): delta HF Monomer B --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 48 Threads, 238418 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.904636944279 -0.339816174373 -1.873644324339 12.000000000000 Gh(C) -0.265361225721 -0.959817014373 -2.173639744339 12.000000000000 Gh(C) -0.695361525721 0.980183515627 -1.243643254339 12.000000000000 Gh(N) 0.584637254279 0.870184815627 -1.343645544339 14.003074004430 Gh(H) 1.854633894279 -0.829815944373 -1.943644014339 1.007825032230 Gh(H) -0.345363055721 -1.949816784373 -2.573645084339 1.007825032230 Gh(H) -1.275363355721 1.920184055627 -0.993647064339 1.007825032230 Gh(N) -1.215365805721 -0.119818774373 -1.763643704339 14.003074004430 Gh(C) -2.585360915721 -0.529816714373 -1.973642794339 12.000000000000 Gh(H) -2.545360005721 -1.639817324373 -1.983644934339 1.007825032230 Gh(H) -3.165362745721 -0.129817094373 -1.113642184339 1.007825032230 Gh(C) -3.135363975721 -0.169816104373 -3.333643404339 12.000000000000 Gh(H) -2.595363055721 -0.729815564373 -4.143640964339 1.007825032230 Gh(H) -4.155360615721 -0.589816174373 -3.413641424339 1.007825032230 Gh(C) 1.554638474279 1.880183135627 -0.913641424339 12.000000000000 Gh(H) 1.644634804279 2.710184965627 -1.683641874339 1.007825032230 Gh(H) 1.324635114279 2.430184285627 0.086354765661 1.007825032230 Gh(H) 2.574635114279 1.430184285627 -0.903643094339 1.007825032230 Gh(C) -3.255366715721 1.230183515627 -3.773645844339 12.000000000000 Gh(H) -2.185367025721 1.570183675627 -3.783644164339 1.007825032230 Gh(H) -3.855365195721 1.850182445627 -3.023642034339 1.007825032230 Gh(C) -3.975360305721 1.230183515627 -5.163645234339 12.000000000000 Gh(H) -3.645366105721 0.390183365627 -5.773642034339 1.007825032230 Gh(H) -5.065364275721 1.120182905627 -5.083643404339 1.007825032230 Gh(H) -3.955363665721 2.180182375627 -5.783640354339 1.007825032230 C -0.035365495721 -1.549817164373 1.086354765661 12.000000000000 C 1.264637554279 -1.299815264373 1.416356595661 12.000000000000 C 0.004635414279 -0.979817474373 3.166356595661 12.000000000000 N -0.815364275721 -1.269816484373 2.166356595661 14.003074004430 H -0.385363975721 -1.929818234373 0.066358125661 1.007825032230 H 2.164631454279 -1.399815644373 0.816358125661 1.007825032230 H -0.265361225721 -0.659815874373 4.146359955661 1.007825032230 N 1.274639694279 -0.979817474373 2.786359345661 14.003074004430 C 2.514637554279 -0.829815944373 3.596356905661 12.000000000000 H 2.234638774279 -0.489817704373 4.626355675661 1.007825032230 H 3.094639384279 -1.739817704373 3.696355375661 1.007825032230 C 3.504635414279 0.200182835627 3.066358125661 12.000000000000 H 4.174641214279 0.510184205627 3.906354455661 1.007825032230 H 4.264637554279 -0.339816174373 2.386357815661 1.007825032230 C -2.245364585721 -1.639817324373 2.196355375661 12.000000000000 H -2.695369155721 -1.619816864373 1.206357515661 1.007825032230 H -2.285365495721 -2.739815794373 2.416356595661 1.007825032230 H -2.925364885721 -1.149817554373 2.936353235661 1.007825032230 C 2.924641214279 1.440182605627 2.526357205661 12.000000000000 H 2.394634804279 2.040182985627 3.336354765661 1.007825032230 H 2.204632364279 1.160181915627 1.726357965661 1.007825032230 C 3.824635114279 2.320183675627 1.756352935661 12.000000000000 H 4.714634504279 2.620182905627 2.346356905661 1.007825032230 H 4.124638164279 1.860184585627 0.796357665661 1.007825032230 H 3.334644874279 3.270184435627 1.576360255661 1.007825032230 Gh(RN) 0.000005304279 0.000010115627 -0.000021714339 222.017578200000 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e RN BASIS ANONYMOUSF3AA6F0A 669a0deb9aa7766e604a77f7ce41d558d1aac249 Running in c1 symmetry. Rotational constants: A = 0.01787 B = 0.00553 C = 0.00462 [cm^-1] Rotational constants: A = 535.63987 B = 165.93071 C = 138.37233 [MHz] Nuclear repulsion = 542.894644670349749 Charge = 1 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== -AO BASIS SET INFORMATION: Name = ANONYMOUSF3AA6F0A Blend = AUG-CC-PVTZ + MB-SET Total number of shells = 565 Number of primitives = 945 Number of AO = 1908 Number of SO = 1659 Maximum AM = 3 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 19s 6p 3d 2f // 5s 4p 3d 2f 2 C 19s 6p 3d 2f // 5s 4p 3d 2f 3 C 19s 6p 3d 2f // 5s 4p 3d 2f 4 N 19s 6p 3d 2f // 5s 4p 3d 2f 5 H 6s 3p 2d // 4s 3p 2d 6 H 6s 3p 2d // 4s 3p 2d 7 H 6s 3p 2d // 4s 3p 2d 8 N 19s 6p 3d 2f // 5s 4p 3d 2f 9 C 19s 6p 3d 2f // 5s 4p 3d 2f 10 H 6s 3p 2d // 4s 3p 2d 11 H 6s 3p 2d // 4s 3p 2d 12 C 19s 6p 3d 2f // 5s 4p 3d 2f 13 H 6s 3p 2d // 4s 3p 2d 14 H 6s 3p 2d // 4s 3p 2d 15 C 19s 6p 3d 2f // 5s 4p 3d 2f 16 H 6s 3p 2d // 4s 3p 2d 17 H 6s 3p 2d // 4s 3p 2d 18 H 6s 3p 2d // 4s 3p 2d 19 C 19s 6p 3d 2f // 5s 4p 3d 2f 20 H 6s 3p 2d // 4s 3p 2d 21 H 6s 3p 2d // 4s 3p 2d 22 C 19s 6p 3d 2f // 5s 4p 3d 2f 23 H 6s 3p 2d // 4s 3p 2d 24 H 6s 3p 2d // 4s 3p 2d 25 H 6s 3p 2d // 4s 3p 2d 26 C 19s 6p 3d 2f // 5s 4p 3d 2f 27 C 19s 6p 3d 2f // 5s 4p 3d 2f 28 C 19s 6p 3d 2f // 5s 4p 3d 2f 29 N 19s 6p 3d 2f // 5s 4p 3d 2f 30 H 6s 3p 2d // 4s 3p 2d 31 H 6s 3p 2d // 4s 3p 2d 32 H 6s 3p 2d // 4s 3p 2d 33 N 19s 6p 3d 2f // 5s 4p 3d 2f 34 C 19s 6p 3d 2f // 5s 4p 3d 2f 35 H 6s 3p 2d // 4s 3p 2d 36 H 6s 3p 2d // 4s 3p 2d 37 C 19s 6p 3d 2f // 5s 4p 3d 2f 38 H 6s 3p 2d // 4s 3p 2d 39 H 6s 3p 2d // 4s 3p 2d 40 C 19s 6p 3d 2f // 5s 4p 3d 2f 41 H 6s 3p 2d // 4s 3p 2d 42 H 6s 3p 2d // 4s 3p 2d 43 H 6s 3p 2d // 4s 3p 2d 44 C 19s 6p 3d 2f // 5s 4p 3d 2f 45 H 6s 3p 2d // 4s 3p 2d 46 H 6s 3p 2d // 4s 3p 2d 47 C 19s 6p 3d 2f // 5s 4p 3d 2f 48 H 6s 3p 2d // 4s 3p 2d 49 H 6s 3p 2d // 4s 3p 2d 50 H 6s 3p 2d // 4s 3p 2d 51 RN 5s 5p 3d 2f // 5s 5p 3d 2f ==> AO Basis Functions <== [ ANONYMOUSF3AA6F0A ] spherical **** C 1 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 2 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 3 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** N 4 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** H 5 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 6 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 7 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** N 8 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** C 9 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 10 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 11 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 12 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 13 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 14 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 15 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 16 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 17 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 18 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 19 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 20 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 21 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 22 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 23 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 24 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 25 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 26 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 27 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 28 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** N 29 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** H 30 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 31 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 32 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** N 33 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** C 34 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 35 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 36 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 37 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 38 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 39 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 40 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 41 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 42 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 43 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 44 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 45 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 46 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 47 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 48 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 49 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 50 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** RN 51 S 1 1.00 3.12500000 1.00000000 S 1 1.00 1.25000000 1.00000000 S 1 1.00 0.50000000 1.00000000 S 1 1.00 0.20000000 1.00000000 S 1 1.00 0.08000000 1.00000000 P 1 1.00 3.12500000 1.00000000 P 1 1.00 1.25000000 1.00000000 P 1 1.00 0.50000000 1.00000000 P 1 1.00 0.20000000 1.00000000 P 1 1.00 0.08000000 1.00000000 D 1 1.00 0.75000000 1.00000000 D 1 1.00 0.30000000 1.00000000 D 1 1.00 0.12000000 1.00000000 F 1 1.00 0.47434165 1.00000000 F 1 1.00 0.18973666 1.00000000 **** => Loading Basis Set <= Name: ANONYMOUS10B4B062 Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 9, 12, 15, 19, 22, 26-28, 34, 37, 40, 44, 47 entry C line 162 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4, 8, 29, 33 entry N line 224 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25, 30-32, 35-36, 38-39, 41-43, 45-46, 48-50 entry H line 70 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 51 entry RN line 79 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/mb-set-ri.gbs Using user-supplied JK object. Re-using passed JK object instead of rebuilding ==> Integral Setup <== Minimum eigenvalue in the overlap matrix is 3.0847870482E-07. Reciprocal condition number of the overlap matrix is 1.1137872158E-08. Using symmetric orthogonalization. MO non-orthonormality 2.690834e-17 ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 1659 1659 ------------------------- Total 1659 1659 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -410.20760771456440 -4.10208e+02 0.00000e+00 Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 1: -78.79537447966769 3.31412e+02 6.00726e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 2: -264.10472491771498 -1.85309e+02 9.86282e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 3: -374.33399152934709 -1.10229e+02 5.04734e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 4: -324.41872467388731 4.99153e+01 5.40832e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 5: -375.94807856587653 -5.15294e+01 3.56114e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 6: -362.10487613431440 1.38432e+01 4.52055e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 7: -419.97668566462158 -5.78718e+01 5.24742e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 8: -420.44315709481941 -4.66471e-01 1.59393e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 9: -420.47645165782637 -3.32946e-02 4.98556e-05 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 10: -420.48035155035495 -3.89989e-03 1.50134e-05 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 11: -420.48090632249858 -5.54772e-04 5.31680e-06 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 12: -420.48097517406399 -6.88516e-05 2.00014e-06 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 13: -420.48099478958352 -1.96155e-05 9.29436e-07 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 14: -420.48099859523711 -3.80565e-06 3.84088e-07 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 15: -420.48099956411102 -9.68874e-07 1.17702e-07 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 16: -420.48099963869157 -7.45806e-08 4.72933e-08 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 17: -420.48099964510783 -6.41626e-09 1.71144e-08 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF iter 18: -420.48099964649941 -1.39158e-09 6.58556e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.826198 2A -15.820007 3A -11.514037 4A -11.449843 5A -11.443789 6A -11.443505 7A -11.435936 8A -11.365217 9A -11.341978 10A -11.315567 11A -1.568758 12A -1.424117 13A -1.233819 14A -1.212716 15A -1.165293 16A -1.119347 17A -1.031613 18A -1.002976 19A -0.982494 20A -0.928654 21A -0.885646 22A -0.839931 23A -0.810808 24A -0.799739 25A -0.783903 26A -0.776878 27A -0.758499 28A -0.754232 29A -0.722532 30A -0.711620 31A -0.700622 32A -0.671385 33A -0.635878 34A -0.611706 35A -0.590057 36A -0.581411 37A -0.568078 38A -0.515206 Virtual: 39A -0.077848 40A -0.068804 41A -0.064446 42A -0.059435 43A -0.046117 44A -0.045128 45A -0.043331 46A -0.040248 47A -0.039297 48A -0.029856 49A -0.024591 50A -0.023298 51A -0.022732 52A -0.019973 53A -0.019212 54A -0.016380 55A -0.015624 56A -0.010051 57A -0.007382 58A -0.004725 59A -0.000884 60A 0.000317 61A 0.001841 62A 0.003034 63A 0.005851 64A 0.007816 65A 0.009940 66A 0.011792 67A 0.013824 68A 0.016543 69A 0.018402 70A 0.018646 71A 0.020910 72A 0.024583 73A 0.026866 74A 0.028619 75A 0.030375 76A 0.032742 77A 0.034747 78A 0.038679 79A 0.039636 80A 0.040640 81A 0.044142 82A 0.045803 83A 0.047734 84A 0.048607 85A 0.050298 86A 0.053714 87A 0.055822 88A 0.056473 89A 0.058208 90A 0.061239 91A 0.063528 92A 0.066873 93A 0.068535 94A 0.070157 95A 0.071784 96A 0.072863 97A 0.075235 98A 0.076736 99A 0.079071 100A 0.080473 101A 0.083852 102A 0.085580 103A 0.089999 104A 0.093365 105A 0.093749 106A 0.094594 107A 0.095981 108A 0.098911 109A 0.100199 110A 0.103870 111A 0.105953 112A 0.108259 113A 0.109021 114A 0.110840 115A 0.112312 116A 0.114438 117A 0.118123 118A 0.119533 119A 0.122413 120A 0.124110 121A 0.125692 122A 0.128627 123A 0.131019 124A 0.132590 125A 0.137504 126A 0.139099 127A 0.140558 128A 0.145505 129A 0.146554 130A 0.147978 131A 0.150126 132A 0.152167 133A 0.156851 134A 0.157072 135A 0.158727 136A 0.163483 137A 0.164657 138A 0.167243 139A 0.169705 140A 0.171256 141A 0.173845 142A 0.175662 143A 0.177090 144A 0.180505 145A 0.182191 146A 0.185529 147A 0.188746 148A 0.193254 149A 0.194632 150A 0.195580 151A 0.198020 152A 0.203107 153A 0.203960 154A 0.209339 155A 0.210134 156A 0.212792 157A 0.214081 158A 0.217869 159A 0.221611 160A 0.222419 161A 0.226822 162A 0.227541 163A 0.230171 164A 0.232667 165A 0.234880 166A 0.238257 167A 0.238985 168A 0.242668 169A 0.244815 170A 0.249779 171A 0.250634 172A 0.251069 173A 0.253266 174A 0.256092 175A 0.256986 176A 0.257914 177A 0.261126 178A 0.263231 179A 0.266572 180A 0.268281 181A 0.270459 182A 0.271016 183A 0.272003 184A 0.273466 185A 0.277677 186A 0.279411 187A 0.280132 188A 0.285024 189A 0.287776 190A 0.290778 191A 0.293233 192A 0.294761 193A 0.296255 194A 0.298213 195A 0.300340 196A 0.301902 197A 0.304443 198A 0.307194 199A 0.309950 200A 0.311744 201A 0.312744 202A 0.318029 203A 0.319727 204A 0.320757 205A 0.324329 206A 0.324910 207A 0.326917 208A 0.328277 209A 0.331464 210A 0.334290 211A 0.336048 212A 0.339048 213A 0.340362 214A 0.342046 215A 0.346831 216A 0.348879 217A 0.349017 218A 0.349739 219A 0.353240 220A 0.353723 221A 0.356743 222A 0.358601 223A 0.360521 224A 0.364084 225A 0.364579 226A 0.365979 227A 0.369565 228A 0.371857 229A 0.373719 230A 0.376227 231A 0.377429 232A 0.381187 233A 0.382217 234A 0.386074 235A 0.387553 236A 0.391293 237A 0.392567 238A 0.393727 239A 0.395457 240A 0.396696 241A 0.397117 242A 0.400551 243A 0.402270 244A 0.405116 245A 0.406325 246A 0.408040 247A 0.410639 248A 0.412823 249A 0.417135 250A 0.420202 251A 0.422434 252A 0.423354 253A 0.424977 254A 0.427993 255A 0.429738 256A 0.431838 257A 0.435592 258A 0.438143 259A 0.440010 260A 0.442474 261A 0.443346 262A 0.445686 263A 0.447519 264A 0.452327 265A 0.454468 266A 0.455545 267A 0.456290 268A 0.459217 269A 0.461258 270A 0.462070 271A 0.464023 272A 0.471568 273A 0.472186 274A 0.476930 275A 0.480126 276A 0.482062 277A 0.483607 278A 0.485095 279A 0.487014 280A 0.488701 281A 0.491763 282A 0.493765 283A 0.495402 284A 0.496608 285A 0.499404 286A 0.503420 287A 0.505352 288A 0.508739 289A 0.510074 290A 0.514109 291A 0.515544 292A 0.518683 293A 0.522620 294A 0.523621 295A 0.525730 296A 0.529641 297A 0.531176 298A 0.534973 299A 0.536389 300A 0.539438 301A 0.541249 302A 0.542238 303A 0.545513 304A 0.546252 305A 0.548402 306A 0.553444 307A 0.554271 308A 0.556429 309A 0.558501 310A 0.561817 311A 0.567051 312A 0.567789 313A 0.570591 314A 0.572347 315A 0.575483 316A 0.576351 317A 0.578227 318A 0.579358 319A 0.580978 320A 0.587544 321A 0.590250 322A 0.593547 323A 0.596608 324A 0.598278 325A 0.600478 326A 0.602597 327A 0.604876 328A 0.606884 329A 0.608357 330A 0.610892 331A 0.614976 332A 0.615838 333A 0.619138 334A 0.621423 335A 0.623985 336A 0.627066 337A 0.628630 338A 0.629728 339A 0.634514 340A 0.639475 341A 0.640395 342A 0.645528 343A 0.646599 344A 0.648925 345A 0.649825 346A 0.651194 347A 0.652701 348A 0.657859 349A 0.660085 350A 0.663230 351A 0.665003 352A 0.668319 353A 0.672175 354A 0.673695 355A 0.677297 356A 0.678734 357A 0.681035 358A 0.682089 359A 0.685289 360A 0.691648 361A 0.693158 362A 0.695200 363A 0.697846 364A 0.702041 365A 0.706783 366A 0.707938 367A 0.709680 368A 0.711245 369A 0.715218 370A 0.718030 371A 0.722182 372A 0.722822 373A 0.724890 374A 0.729666 375A 0.734328 376A 0.734889 377A 0.737258 378A 0.740311 379A 0.749344 380A 0.749945 381A 0.752361 382A 0.755672 383A 0.759465 384A 0.760817 385A 0.762114 386A 0.765362 387A 0.770138 388A 0.770809 389A 0.774096 390A 0.779568 391A 0.781298 392A 0.782066 393A 0.784067 394A 0.787850 395A 0.789375 396A 0.793028 397A 0.796275 398A 0.801113 399A 0.802809 400A 0.804291 401A 0.809853 402A 0.810986 403A 0.817033 404A 0.818291 405A 0.820079 406A 0.823288 407A 0.826417 408A 0.830262 409A 0.832090 410A 0.833179 411A 0.836371 412A 0.837907 413A 0.841116 414A 0.845111 415A 0.846868 416A 0.851199 417A 0.855630 418A 0.856978 419A 0.860128 420A 0.863767 421A 0.864495 422A 0.867546 423A 0.870403 424A 0.873214 425A 0.875332 426A 0.877106 427A 0.883820 428A 0.885977 429A 0.890371 430A 0.892182 431A 0.893344 432A 0.895815 433A 0.897382 434A 0.900481 435A 0.905358 436A 0.906744 437A 0.910682 438A 0.916612 439A 0.918420 440A 0.919616 441A 0.924916 442A 0.929704 443A 0.931715 444A 0.936402 445A 0.937333 446A 0.939677 447A 0.945946 448A 0.946671 449A 0.947238 450A 0.954243 451A 0.957410 452A 0.958169 453A 0.962037 454A 0.963691 455A 0.969239 456A 0.971776 457A 0.974518 458A 0.975506 459A 0.980203 460A 0.980633 461A 0.984434 462A 0.986492 463A 0.989069 464A 0.991472 465A 0.996918 466A 0.999149 467A 1.001528 468A 1.003652 469A 1.009649 470A 1.011801 471A 1.012448 472A 1.014424 473A 1.020525 474A 1.022804 475A 1.024850 476A 1.027563 477A 1.030178 478A 1.032179 479A 1.034376 480A 1.036092 481A 1.037764 482A 1.042738 483A 1.047062 484A 1.048499 485A 1.050684 486A 1.052481 487A 1.058690 488A 1.059784 489A 1.063096 490A 1.065695 491A 1.068184 492A 1.069877 493A 1.074560 494A 1.076585 495A 1.080238 496A 1.082403 497A 1.083383 498A 1.086968 499A 1.089600 500A 1.090785 501A 1.096005 502A 1.098288 503A 1.101192 504A 1.105037 505A 1.107367 506A 1.108729 507A 1.111291 508A 1.113295 509A 1.115547 510A 1.117574 511A 1.121172 512A 1.122505 513A 1.125443 514A 1.127835 515A 1.130528 516A 1.134712 517A 1.136360 518A 1.139987 519A 1.142832 520A 1.145028 521A 1.147710 522A 1.147888 523A 1.151324 524A 1.158245 525A 1.160705 526A 1.163119 527A 1.164994 528A 1.168257 529A 1.169923 530A 1.176028 531A 1.176847 532A 1.179001 533A 1.180564 534A 1.184420 535A 1.189750 536A 1.191648 537A 1.193480 538A 1.194540 539A 1.197796 540A 1.200461 541A 1.202076 542A 1.206968 543A 1.209531 544A 1.211333 545A 1.214088 546A 1.218065 547A 1.218879 548A 1.219728 549A 1.222143 550A 1.229292 551A 1.232857 552A 1.235471 553A 1.237769 554A 1.239664 555A 1.245119 556A 1.248446 557A 1.252844 558A 1.253462 559A 1.257152 560A 1.259024 561A 1.263368 562A 1.265496 563A 1.266460 564A 1.270788 565A 1.274545 566A 1.275249 567A 1.277724 568A 1.280267 569A 1.281547 570A 1.285347 571A 1.287143 572A 1.293100 573A 1.297014 574A 1.297825 575A 1.298563 576A 1.299548 577A 1.305423 578A 1.307502 579A 1.309265 580A 1.312314 581A 1.312594 582A 1.316598 583A 1.318729 584A 1.322145 585A 1.323990 586A 1.326072 587A 1.330977 588A 1.335291 589A 1.338855 590A 1.342836 591A 1.344829 592A 1.348069 593A 1.353232 594A 1.357471 595A 1.358322 596A 1.360348 597A 1.364149 598A 1.367428 599A 1.370564 600A 1.373631 601A 1.375292 602A 1.379618 603A 1.383218 604A 1.385316 605A 1.388029 606A 1.390641 607A 1.392562 608A 1.397118 609A 1.398037 610A 1.402932 611A 1.408527 612A 1.409934 613A 1.415346 614A 1.417884 615A 1.419106 616A 1.419420 617A 1.426361 618A 1.428650 619A 1.432171 620A 1.433303 621A 1.436382 622A 1.440067 623A 1.444294 624A 1.445302 625A 1.448665 626A 1.451028 627A 1.451913 628A 1.456320 629A 1.458949 630A 1.461981 631A 1.468153 632A 1.471095 633A 1.473030 634A 1.474538 635A 1.476713 636A 1.480042 637A 1.482791 638A 1.486509 639A 1.490824 640A 1.492540 641A 1.494328 642A 1.497812 643A 1.504058 644A 1.507142 645A 1.511658 646A 1.513350 647A 1.514855 648A 1.515929 649A 1.519196 650A 1.522842 651A 1.529888 652A 1.531581 653A 1.533708 654A 1.535449 655A 1.538627 656A 1.542225 657A 1.543439 658A 1.548952 659A 1.551282 660A 1.554575 661A 1.558972 662A 1.562248 663A 1.565912 664A 1.571291 665A 1.573705 666A 1.576898 667A 1.578813 668A 1.583902 669A 1.587375 670A 1.591679 671A 1.593792 672A 1.595585 673A 1.597990 674A 1.602728 675A 1.606991 676A 1.609501 677A 1.615761 678A 1.617591 679A 1.619616 680A 1.622096 681A 1.630109 682A 1.630495 683A 1.632182 684A 1.635231 685A 1.641303 686A 1.644860 687A 1.647059 688A 1.651695 689A 1.656267 690A 1.658659 691A 1.663560 692A 1.665498 693A 1.666996 694A 1.667914 695A 1.671870 696A 1.672681 697A 1.676399 698A 1.682229 699A 1.684605 700A 1.685599 701A 1.687368 702A 1.694959 703A 1.698154 704A 1.701915 705A 1.702193 706A 1.705260 707A 1.707504 708A 1.715690 709A 1.719477 710A 1.723589 711A 1.724548 712A 1.730424 713A 1.734049 714A 1.736816 715A 1.738013 716A 1.742512 717A 1.744268 718A 1.747304 719A 1.750641 720A 1.754637 721A 1.760629 722A 1.762847 723A 1.764989 724A 1.768830 725A 1.772800 726A 1.779129 727A 1.781057 728A 1.782935 729A 1.783106 730A 1.786154 731A 1.790799 732A 1.794802 733A 1.799495 734A 1.803166 735A 1.806068 736A 1.812241 737A 1.815839 738A 1.819801 739A 1.823976 740A 1.827306 741A 1.832370 742A 1.833306 743A 1.839136 744A 1.842887 745A 1.844669 746A 1.848749 747A 1.851024 748A 1.853180 749A 1.856182 750A 1.857270 751A 1.863682 752A 1.864462 753A 1.869149 754A 1.871991 755A 1.876129 756A 1.877723 757A 1.886391 758A 1.890958 759A 1.892281 760A 1.892675 761A 1.895990 762A 1.899090 763A 1.903136 764A 1.904556 765A 1.910694 766A 1.917621 767A 1.919510 768A 1.920321 769A 1.925532 770A 1.930771 771A 1.935296 772A 1.941413 773A 1.945208 774A 1.948195 775A 1.949504 776A 1.953217 777A 1.959024 778A 1.959836 779A 1.960203 780A 1.967268 781A 1.971311 782A 1.973527 783A 1.984264 784A 1.987598 785A 1.991113 786A 1.993308 787A 1.995748 788A 1.996105 789A 2.000740 790A 2.005720 791A 2.008769 792A 2.011615 793A 2.013958 794A 2.015692 795A 2.021185 796A 2.026027 797A 2.031625 798A 2.035440 799A 2.039858 800A 2.042659 801A 2.048385 802A 2.053515 803A 2.056519 804A 2.062576 805A 2.065490 806A 2.068763 807A 2.072460 808A 2.075524 809A 2.079629 810A 2.084588 811A 2.087805 812A 2.095004 813A 2.097873 814A 2.101953 815A 2.103128 816A 2.109384 817A 2.114377 818A 2.117969 819A 2.120448 820A 2.124459 821A 2.127621 822A 2.134375 823A 2.136211 824A 2.139889 825A 2.146768 826A 2.149191 827A 2.153669 828A 2.156317 829A 2.161690 830A 2.163705 831A 2.171997 832A 2.172982 833A 2.176787 834A 2.181028 835A 2.184174 836A 2.189296 837A 2.192229 838A 2.195735 839A 2.198950 840A 2.201584 841A 2.203134 842A 2.207562 843A 2.210600 844A 2.213424 845A 2.219481 846A 2.223948 847A 2.225165 848A 2.237347 849A 2.242179 850A 2.243824 851A 2.246510 852A 2.247630 853A 2.255109 854A 2.262924 855A 2.265032 856A 2.267275 857A 2.271804 858A 2.273466 859A 2.279288 860A 2.281431 861A 2.286699 862A 2.290440 863A 2.293462 864A 2.303986 865A 2.306106 866A 2.310617 867A 2.313043 868A 2.319385 869A 2.326367 870A 2.331938 871A 2.338039 872A 2.341525 873A 2.344394 874A 2.349406 875A 2.351544 876A 2.359143 877A 2.360476 878A 2.363229 879A 2.364771 880A 2.373984 881A 2.376508 882A 2.386476 883A 2.390715 884A 2.391131 885A 2.395806 886A 2.404582 887A 2.406930 888A 2.409964 889A 2.415139 890A 2.418798 891A 2.422446 892A 2.426291 893A 2.434722 894A 2.435966 895A 2.444102 896A 2.447236 897A 2.451801 898A 2.457736 899A 2.462875 900A 2.468936 901A 2.471851 902A 2.477833 903A 2.479406 904A 2.484773 905A 2.489177 906A 2.494375 907A 2.496712 908A 2.505285 909A 2.510924 910A 2.516918 911A 2.517965 912A 2.524773 913A 2.529637 914A 2.537586 915A 2.539381 916A 2.541105 917A 2.543215 918A 2.552594 919A 2.554202 920A 2.559534 921A 2.562552 922A 2.567304 923A 2.576059 924A 2.584035 925A 2.588025 926A 2.593978 927A 2.596394 928A 2.602690 929A 2.608571 930A 2.616880 931A 2.619647 932A 2.625644 933A 2.629950 934A 2.631490 935A 2.637832 936A 2.647220 937A 2.648309 938A 2.651813 939A 2.656818 940A 2.661893 941A 2.668774 942A 2.674299 943A 2.683363 944A 2.691393 945A 2.695645 946A 2.703553 947A 2.708855 948A 2.710434 949A 2.716636 950A 2.725536 951A 2.729537 952A 2.734755 953A 2.743100 954A 2.749176 955A 2.751197 956A 2.756577 957A 2.765080 958A 2.768644 959A 2.775958 960A 2.779315 961A 2.797601 962A 2.806815 963A 2.807343 964A 2.815830 965A 2.824442 966A 2.827648 967A 2.836513 968A 2.838140 969A 2.841596 970A 2.846015 971A 2.852568 972A 2.858832 973A 2.874887 974A 2.883611 975A 2.891872 976A 2.898436 977A 2.904903 978A 2.907671 979A 2.916829 980A 2.925526 981A 2.932037 982A 2.937410 983A 2.942156 984A 2.958913 985A 2.962020 986A 2.970306 987A 2.971534 988A 2.992297 989A 2.997634 990A 3.005243 991A 3.007102 992A 3.023361 993A 3.032681 994A 3.041180 995A 3.061031 996A 3.063903 997A 3.079475 998A 3.088099 999A 3.092751 1000A 3.112410 1001A 3.127509 1002A 3.133758 1003A 3.148635 1004A 3.156708 1005A 3.162601 1006A 3.179622 1007A 3.188158 1008A 3.193391 1009A 3.205966 1010A 3.216181 1011A 3.234373 1012A 3.241477 1013A 3.260085 1014A 3.271442 1015A 3.278952 1016A 3.293586 1017A 3.303114 1018A 3.311092 1019A 3.316839 1020A 3.330158 1021A 3.335703 1022A 3.349593 1023A 3.358888 1024A 3.368814 1025A 3.374945 1026A 3.385851 1027A 3.393362 1028A 3.398786 1029A 3.404010 1030A 3.413571 1031A 3.434341 1032A 3.436245 1033A 3.443151 1034A 3.449179 1035A 3.455219 1036A 3.458206 1037A 3.463689 1038A 3.477711 1039A 3.481282 1040A 3.488286 1041A 3.497285 1042A 3.504441 1043A 3.510102 1044A 3.521907 1045A 3.524983 1046A 3.537570 1047A 3.548845 1048A 3.558738 1049A 3.565394 1050A 3.565705 1051A 3.576611 1052A 3.583177 1053A 3.586206 1054A 3.596720 1055A 3.601266 1056A 3.614210 1057A 3.626878 1058A 3.628543 1059A 3.639138 1060A 3.649220 1061A 3.652699 1062A 3.662656 1063A 3.668806 1064A 3.673193 1065A 3.677012 1066A 3.691937 1067A 3.701873 1068A 3.705552 1069A 3.710691 1070A 3.713220 1071A 3.722264 1072A 3.724879 1073A 3.739703 1074A 3.742350 1075A 3.747132 1076A 3.752366 1077A 3.756903 1078A 3.763277 1079A 3.764696 1080A 3.774400 1081A 3.788953 1082A 3.792095 1083A 3.794166 1084A 3.808423 1085A 3.814403 1086A 3.822682 1087A 3.826261 1088A 3.833908 1089A 3.839100 1090A 3.845820 1091A 3.857410 1092A 3.860155 1093A 3.870142 1094A 3.875698 1095A 3.888924 1096A 3.889699 1097A 3.894404 1098A 3.897889 1099A 3.904436 1100A 3.906706 1101A 3.911532 1102A 3.921967 1103A 3.923349 1104A 3.938375 1105A 3.946934 1106A 3.955911 1107A 3.962427 1108A 3.968197 1109A 3.969765 1110A 3.980774 1111A 3.991903 1112A 3.995197 1113A 3.996197 1114A 3.998296 1115A 3.999660 1116A 4.011936 1117A 4.021308 1118A 4.029822 1119A 4.033739 1120A 4.038281 1121A 4.044002 1122A 4.048898 1123A 4.052176 1124A 4.065712 1125A 4.072977 1126A 4.074347 1127A 4.082662 1128A 4.083925 1129A 4.086771 1130A 4.097059 1131A 4.100200 1132A 4.105983 1133A 4.113221 1134A 4.116694 1135A 4.119494 1136A 4.127898 1137A 4.128985 1138A 4.137868 1139A 4.139580 1140A 4.148316 1141A 4.154207 1142A 4.158411 1143A 4.163231 1144A 4.169105 1145A 4.173610 1146A 4.175229 1147A 4.184291 1148A 4.185883 1149A 4.191511 1150A 4.192248 1151A 4.200046 1152A 4.201908 1153A 4.204187 1154A 4.211897 1155A 4.215698 1156A 4.218124 1157A 4.224248 1158A 4.235845 1159A 4.239256 1160A 4.241597 1161A 4.245052 1162A 4.247719 1163A 4.256177 1164A 4.260824 1165A 4.267924 1166A 4.272302 1167A 4.285517 1168A 4.289607 1169A 4.291621 1170A 4.295902 1171A 4.296519 1172A 4.307505 1173A 4.311045 1174A 4.321761 1175A 4.326189 1176A 4.328606 1177A 4.336251 1178A 4.340037 1179A 4.345801 1180A 4.349826 1181A 4.351918 1182A 4.357544 1183A 4.361661 1184A 4.367855 1185A 4.374511 1186A 4.379470 1187A 4.385110 1188A 4.395442 1189A 4.399430 1190A 4.404661 1191A 4.410255 1192A 4.416985 1193A 4.419361 1194A 4.433563 1195A 4.435335 1196A 4.437717 1197A 4.442882 1198A 4.449938 1199A 4.456726 1200A 4.457732 1201A 4.466101 1202A 4.473781 1203A 4.476807 1204A 4.478971 1205A 4.485269 1206A 4.486521 1207A 4.493539 1208A 4.496516 1209A 4.501011 1210A 4.515035 1211A 4.517230 1212A 4.525465 1213A 4.526567 1214A 4.532180 1215A 4.538064 1216A 4.539939 1217A 4.542846 1218A 4.551425 1219A 4.553711 1220A 4.558958 1221A 4.569912 1222A 4.575495 1223A 4.577849 1224A 4.585474 1225A 4.591406 1226A 4.596453 1227A 4.599187 1228A 4.604839 1229A 4.609189 1230A 4.616274 1231A 4.616320 1232A 4.621205 1233A 4.624344 1234A 4.630828 1235A 4.643689 1236A 4.649742 1237A 4.652118 1238A 4.662174 1239A 4.664315 1240A 4.676014 1241A 4.680448 1242A 4.687307 1243A 4.689368 1244A 4.695280 1245A 4.700470 1246A 4.704153 1247A 4.705123 1248A 4.712526 1249A 4.717609 1250A 4.728852 1251A 4.731663 1252A 4.743309 1253A 4.744650 1254A 4.753571 1255A 4.757791 1256A 4.762762 1257A 4.766411 1258A 4.771511 1259A 4.773826 1260A 4.786387 1261A 4.788473 1262A 4.793082 1263A 4.799662 1264A 4.801488 1265A 4.806161 1266A 4.811715 1267A 4.814911 1268A 4.816218 1269A 4.823971 1270A 4.831749 1271A 4.832500 1272A 4.836453 1273A 4.842746 1274A 4.847458 1275A 4.853564 1276A 4.857439 1277A 4.862527 1278A 4.869430 1279A 4.873846 1280A 4.874996 1281A 4.883684 1282A 4.885127 1283A 4.889535 1284A 4.892262 1285A 4.895596 1286A 4.901870 1287A 4.910068 1288A 4.915452 1289A 4.916163 1290A 4.921965 1291A 4.926196 1292A 4.931131 1293A 4.933731 1294A 4.941718 1295A 4.944803 1296A 4.958440 1297A 4.962024 1298A 4.964970 1299A 4.977778 1300A 4.980499 1301A 4.985847 1302A 4.994355 1303A 5.003369 1304A 5.006804 1305A 5.008248 1306A 5.012417 1307A 5.013494 1308A 5.017445 1309A 5.025656 1310A 5.035171 1311A 5.039259 1312A 5.042557 1313A 5.052225 1314A 5.055894 1315A 5.064697 1316A 5.069969 1317A 5.074320 1318A 5.077027 1319A 5.082631 1320A 5.089918 1321A 5.090584 1322A 5.104216 1323A 5.107072 1324A 5.114422 1325A 5.120282 1326A 5.127607 1327A 5.129349 1328A 5.135588 1329A 5.143608 1330A 5.150932 1331A 5.156778 1332A 5.159085 1333A 5.168638 1334A 5.173387 1335A 5.179752 1336A 5.185525 1337A 5.188947 1338A 5.200914 1339A 5.208211 1340A 5.211498 1341A 5.215938 1342A 5.222391 1343A 5.230545 1344A 5.233193 1345A 5.235317 1346A 5.247572 1347A 5.249142 1348A 5.254185 1349A 5.255512 1350A 5.272518 1351A 5.273120 1352A 5.274552 1353A 5.280190 1354A 5.290243 1355A 5.293294 1356A 5.297520 1357A 5.301811 1358A 5.309773 1359A 5.315281 1360A 5.317223 1361A 5.323762 1362A 5.336833 1363A 5.339863 1364A 5.341013 1365A 5.346321 1366A 5.349550 1367A 5.354686 1368A 5.358168 1369A 5.364141 1370A 5.376888 1371A 5.379403 1372A 5.391931 1373A 5.398049 1374A 5.401234 1375A 5.405685 1376A 5.408395 1377A 5.414984 1378A 5.420777 1379A 5.424611 1380A 5.429848 1381A 5.434717 1382A 5.442698 1383A 5.446830 1384A 5.452449 1385A 5.452503 1386A 5.462175 1387A 5.474990 1388A 5.479788 1389A 5.484216 1390A 5.491536 1391A 5.496498 1392A 5.501669 1393A 5.504916 1394A 5.508341 1395A 5.517545 1396A 5.523417 1397A 5.525426 1398A 5.530874 1399A 5.536968 1400A 5.544648 1401A 5.551787 1402A 5.555114 1403A 5.558469 1404A 5.566288 1405A 5.573804 1406A 5.575965 1407A 5.586814 1408A 5.589458 1409A 5.595173 1410A 5.600201 1411A 5.616734 1412A 5.617677 1413A 5.624153 1414A 5.628079 1415A 5.631669 1416A 5.634462 1417A 5.639873 1418A 5.650620 1419A 5.654345 1420A 5.666902 1421A 5.672520 1422A 5.682420 1423A 5.690024 1424A 5.693072 1425A 5.700874 1426A 5.702795 1427A 5.709211 1428A 5.713391 1429A 5.726696 1430A 5.730279 1431A 5.739192 1432A 5.741996 1433A 5.744928 1434A 5.756763 1435A 5.765589 1436A 5.770367 1437A 5.772959 1438A 5.787459 1439A 5.792329 1440A 5.799331 1441A 5.802317 1442A 5.806553 1443A 5.814544 1444A 5.827905 1445A 5.830536 1446A 5.836938 1447A 5.843313 1448A 5.848446 1449A 5.860369 1450A 5.863267 1451A 5.871971 1452A 5.874031 1453A 5.880593 1454A 5.888706 1455A 5.898148 1456A 5.905642 1457A 5.910427 1458A 5.922422 1459A 5.928309 1460A 5.935862 1461A 5.938354 1462A 5.947598 1463A 5.952771 1464A 5.966333 1465A 5.975424 1466A 5.981078 1467A 5.989841 1468A 5.993187 1469A 6.005142 1470A 6.011761 1471A 6.017378 1472A 6.031104 1473A 6.036189 1474A 6.038163 1475A 6.042270 1476A 6.054216 1477A 6.066874 1478A 6.070225 1479A 6.075514 1480A 6.093597 1481A 6.097982 1482A 6.106049 1483A 6.118743 1484A 6.124181 1485A 6.137532 1486A 6.152037 1487A 6.157301 1488A 6.171002 1489A 6.174795 1490A 6.180399 1491A 6.188334 1492A 6.210466 1493A 6.215106 1494A 6.215507 1495A 6.224270 1496A 6.231380 1497A 6.242699 1498A 6.262718 1499A 6.267217 1500A 6.278066 1501A 6.294524 1502A 6.301433 1503A 6.306834 1504A 6.315748 1505A 6.330500 1506A 6.344964 1507A 6.378757 1508A 6.390496 1509A 6.412467 1510A 6.433029 1511A 6.440695 1512A 6.449528 1513A 6.467678 1514A 6.480416 1515A 6.511423 1516A 6.551462 1517A 6.575566 1518A 6.592588 1519A 6.606734 1520A 6.611583 1521A 6.627517 1522A 6.637238 1523A 6.667601 1524A 6.685710 1525A 6.698322 1526A 6.715944 1527A 6.728367 1528A 6.753936 1529A 6.756090 1530A 6.770658 1531A 6.785452 1532A 6.792446 1533A 6.796967 1534A 6.809636 1535A 6.831599 1536A 6.838726 1537A 6.845961 1538A 6.851842 1539A 6.863622 1540A 6.876086 1541A 6.886226 1542A 6.909167 1543A 6.921792 1544A 6.935909 1545A 6.949574 1546A 6.956952 1547A 6.966878 1548A 6.976976 1549A 7.000998 1550A 7.006498 1551A 7.029982 1552A 7.035971 1553A 7.048547 1554A 7.056770 1555A 7.071997 1556A 7.092289 1557A 7.097291 1558A 7.115092 1559A 7.127349 1560A 7.136089 1561A 7.145107 1562A 7.170410 1563A 7.198327 1564A 7.261235 1565A 7.272777 1566A 7.281063 1567A 7.319647 1568A 7.379986 1569A 7.390306 1570A 7.404179 1571A 7.418049 1572A 7.481812 1573A 7.524051 1574A 7.548643 1575A 7.573820 1576A 7.593505 1577A 7.613698 1578A 7.640931 1579A 7.645182 1580A 7.713817 1581A 7.736780 1582A 7.763419 1583A 7.778429 1584A 7.803645 1585A 7.813356 1586A 7.869882 1587A 7.920846 1588A 7.955237 1589A 7.981481 1590A 8.016841 1591A 8.079124 1592A 8.085892 1593A 8.095180 1594A 8.154576 1595A 8.167767 1596A 8.231229 1597A 8.274942 1598A 8.349445 1599A 8.372340 1600A 8.418308 1601A 8.445340 1602A 8.475489 1603A 8.492427 1604A 8.544118 1605A 8.557609 1606A 8.585377 1607A 8.616964 1608A 8.687015 1609A 8.714345 1610A 8.797154 1611A 8.939520 1612A 8.979555 1613A 9.071832 1614A 9.202956 1615A 9.289469 1616A 9.459045 1617A 9.596629 1618A 9.677295 1619A 9.944414 1620A 10.242246 1621A 10.358507 1622A 10.401473 1623A 10.552216 1624A 10.634689 1625A 10.821555 1626A 10.951802 1627A 11.086407 1628A 11.424644 1629A 11.650548 1630A 12.099011 1631A 12.341925 1632A 12.388973 1633A 12.469051 1634A 12.624552 1635A 13.572157 1636A 13.892710 1637A 14.009745 1638A 14.289234 1639A 14.552081 1640A 17.203033 1641A 17.830577 1642A 18.454866 1643A 18.485646 1644A 18.821081 1645A 18.958424 1646A 19.922911 1647A 20.591358 1648A 21.994569 1649A 22.119999 1650A 52.443376 1651A 54.597925 1652A 54.739927 1653A 55.719041 1654A 56.081684 1655A 57.856568 1656A 59.404471 1657A 60.065188 1658A 68.248116 1659A 73.699101 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RHF Final Energy: -420.48099964649941 => Energetics <= Nuclear Repulsion Energy = 542.8946446703497486 One-Electron Energy = -1632.0632990256499397 Two-Electron Energy = 668.6876547088006646 Total Energy = -420.4809996464994128 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -184.2708086 185.0174713 0.7466627 Dipole Y : 55.4420173 -57.4210150 -1.9789977 Dipole Z : -341.9941935 346.8015125 4.8073190 Magnitude : 5.2520713 ------------------------------------------------------------------------------------ *** tstop() called on cpn3221 at Mon Jan 26 13:06:01 2026 Module time: user time = 2804.31 seconds = 46.74 minutes system time = 88.41 seconds = 1.47 minutes total time = 67 seconds = 1.12 minutes Total time: user time = 27007.04 seconds = 450.12 minutes system time = 575.69 seconds = 9.59 minutes total time = 632 seconds = 10.53 minutes --------------------------------------------------------- SAPT(DFT): delta HF Segment by Daniel G. A. Smith and Rob Parrish --------------------------------------------------------- ==> Preparing SAPT Data Cache <== ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 48 Memory [MiB]: 178813 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 21.1058 Fitting Condition: 1E-10 => Auxiliary Basis Set <= -AO BASIS SET INFORMATION: Name = ANONYMOUS10B4B062 Blend = AUG-CC-PVTZ-JKFIT + MB-SET-RI Total number of shells = 1046 Number of primitives = 1046 Number of AO = 4451 Number of SO = 3586 Maximum AM = 5 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 2 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 3 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 4 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 5 H 5s 4p 3d 2f // 5s 4p 3d 2f 6 H 5s 4p 3d 2f // 5s 4p 3d 2f 7 H 5s 4p 3d 2f // 5s 4p 3d 2f 8 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 9 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 10 H 5s 4p 3d 2f // 5s 4p 3d 2f 11 H 5s 4p 3d 2f // 5s 4p 3d 2f 12 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 13 H 5s 4p 3d 2f // 5s 4p 3d 2f 14 H 5s 4p 3d 2f // 5s 4p 3d 2f 15 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 16 H 5s 4p 3d 2f // 5s 4p 3d 2f 17 H 5s 4p 3d 2f // 5s 4p 3d 2f 18 H 5s 4p 3d 2f // 5s 4p 3d 2f 19 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 20 H 5s 4p 3d 2f // 5s 4p 3d 2f 21 H 5s 4p 3d 2f // 5s 4p 3d 2f 22 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 23 H 5s 4p 3d 2f // 5s 4p 3d 2f 24 H 5s 4p 3d 2f // 5s 4p 3d 2f 25 H 5s 4p 3d 2f // 5s 4p 3d 2f 26 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 27 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 28 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 29 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 30 H 5s 4p 3d 2f // 5s 4p 3d 2f 31 H 5s 4p 3d 2f // 5s 4p 3d 2f 32 H 5s 4p 3d 2f // 5s 4p 3d 2f 33 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 34 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 35 H 5s 4p 3d 2f // 5s 4p 3d 2f 36 H 5s 4p 3d 2f // 5s 4p 3d 2f 37 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 38 H 5s 4p 3d 2f // 5s 4p 3d 2f 39 H 5s 4p 3d 2f // 5s 4p 3d 2f 40 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 41 H 5s 4p 3d 2f // 5s 4p 3d 2f 42 H 5s 4p 3d 2f // 5s 4p 3d 2f 43 H 5s 4p 3d 2f // 5s 4p 3d 2f 44 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 45 H 5s 4p 3d 2f // 5s 4p 3d 2f 46 H 5s 4p 3d 2f // 5s 4p 3d 2f 47 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 48 H 5s 4p 3d 2f // 5s 4p 3d 2f 49 H 5s 4p 3d 2f // 5s 4p 3d 2f 50 H 5s 4p 3d 2f // 5s 4p 3d 2f 51 RN 6s 6p 5d 4f 3g 2h // 6s 6p 5d 4f 3g 2h ==> AO Basis Functions <== [ ANONYMOUS10B4B062 ] spherical **** C 1 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 2 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 3 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** N 4 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** H 5 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 6 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 7 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** N 8 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** C 9 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 10 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 11 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 12 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 13 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 14 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 15 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 16 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 17 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 18 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 19 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 20 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 21 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 22 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 23 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 24 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 25 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 26 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 27 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 28 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** N 29 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** H 30 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 31 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 32 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** N 33 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** C 34 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 35 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 36 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 37 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 38 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 39 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 40 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 41 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 42 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 43 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 44 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 45 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 46 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 47 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 48 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 49 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 50 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** RN 51 S 1 1.00 8.00000000 1.00000000 S 1 1.00 3.47826000 1.00000000 S 1 1.00 1.51228000 1.00000000 S 1 1.00 0.65750000 1.00000000 S 1 1.00 0.28580000 1.00000000 S 1 1.00 0.12400000 1.00000000 P 1 1.00 8.00000000 1.00000000 P 1 1.00 3.47826000 1.00000000 P 1 1.00 1.51228000 1.00000000 P 1 1.00 0.65750000 1.00000000 P 1 1.00 0.28580000 1.00000000 P 1 1.00 0.12400000 1.00000000 D 1 1.00 5.00000000 1.00000000 D 1 1.00 2.17000000 1.00000000 D 1 1.00 0.94000000 1.00000000 D 1 1.00 0.41000000 1.00000000 D 1 1.00 0.18000000 1.00000000 F 1 1.00 3.50000000 1.00000000 F 1 1.00 1.52000000 1.00000000 F 1 1.00 0.66000000 1.00000000 F 1 1.00 0.29000000 1.00000000 G 1 1.00 2.50000000 1.00000000 G 1 1.00 1.00000000 1.00000000 G 1 1.00 0.40000000 1.00000000 H 1 1.00 1.50000000 1.00000000 H 1 1.00 0.60000000 1.00000000 **** ==> E10 Electostatics <== Elst10,r 88.74503634 [mEh] ==> E10 Exchange <== Exch10(S^2) 17.46035414 [mEh] Exch10 17.54039510 [mEh] ==> E20 Induction <== => Uncoupled Induction <= Ind20,u (A<-B) -4.81146082 [mEh] Ind20,u (A->B) -6.85500545 [mEh] Ind20,u -11.66646627 [mEh] Exch-Ind20,u (A<-B) 1.62657322 [mEh] Exch-Ind20,u (A->B) 3.09806703 [mEh] Exch-Ind20,u 4.72464025 [mEh] => Coupled Induction <= --------------------------------------------------- SAPT Coupled Induction Solver --------------------------------------------------- Maxiter = 20 Convergence = 1.000E-08 --------------------------------------------------- Iter (A<-B) (B->A) Time [s] --------------------------------------------------- Guess 3.199299e-01 2.815261e-01 8 1 1.087453e-01 1.030285e-01 16 2 3.637356e-02 3.265167e-02 24 3 1.023580e-02 9.585052e-03 32 4 3.610125e-03 5.178563e-03 41 5 1.161548e-03 1.798865e-03 49 6 5.548676e-04 8.010638e-04 57 7 1.906969e-04 2.194456e-04 65 8 7.335510e-05 8.006299e-05 74 9 1.992343e-05 2.633405e-05 82 10 6.410343e-06 9.438544e-06 90 11 2.157963e-06 3.392130e-06 98 12 7.567441e-07 1.384394e-06 106 13 2.496638e-07 4.266845e-07 114 14 9.283343e-08 1.539984e-07 122 15 3.534164e-08 4.340466e-08 130 16 1.097674e-08 1.353589e-08 139 17 3.601687e-09* 3.246812e-09* 147 --------------------------------------------------- Ind20,r (A<-B) -5.41107067 [mEh] Ind20,r (A->B) -7.81884340 [mEh] Ind20,r -13.22991407 [mEh] Exch-Ind20,r (A<-B) 2.21169764 [mEh] Exch-Ind20,r (A->B) 4.05040841 [mEh] Exch-Ind20,r 6.26210605 [mEh] Partial SAPT(HF) Results, to compute Delta HF (dHF) --------------------------------------------------------------------------------------------------------- Electrostatics 88.74503634 [mEh] 55.68835105 [kcal/mol] 233.00006081 [kJ/mol] Elst10,r 88.74503634 [mEh] 55.68835105 [kcal/mol] 233.00006081 [kJ/mol] Exchange 17.54039510 [mEh] 11.00676410 [kcal/mol] 46.05230099 [kJ/mol] Exch10 17.54039510 [mEh] 11.00676410 [kcal/mol] 46.05230099 [kJ/mol] Exch10(S^2) 17.46035414 [mEh] 10.95653764 [kcal/mol] 45.84215347 [kJ/mol] Induction (no dHF) -6.96780802 [mEh] -4.37236554 [kcal/mol] -18.29397744 [kJ/mol] Ind20,r -13.22991407 [mEh] -8.30189642 [kcal/mol] -34.73513462 [kJ/mol] Exch-Ind20,r 6.26210605 [mEh] 3.92953087 [kcal/mol] 16.44115718 [kJ/mol] Induction (A<-B) (no dHF) -3.19937303 [mEh] -2.00763689 [kcal/mol] -8.39995274 [kJ/mol] Induction (A->B) (no dHF) -3.76843499 [mEh] -2.36472866 [kcal/mol] -9.89402469 [kJ/mol] Subtotal SAPT(HF) 99.31762342 [mEh] 62.32274961 [kcal/mol] 260.75838435 [kJ/mol] Total HF 98.57597994 [mEh] 61.85736130 [kcal/mol] 258.81119969 [kJ/mol] Delta HF -0.74164347 [mEh] -0.46538830 [kcal/mol] -1.94718466 [kJ/mol] --------------------------------------------------------------------------------------------------------- Partial SAPT(HF) Results, alternate SAPT0-like display --------------------------------------------------------------------------------------------------------- Induction -7.70945149 [mEh] -4.83775385 [kcal/mol] -20.24116210 [kJ/mol] Ind20,r -13.22991407 [mEh] -8.30189642 [kcal/mol] -34.73513462 [kJ/mol] Exch-Ind20,r 6.26210605 [mEh] 3.92953087 [kcal/mol] 16.44115718 [kJ/mol] delta HF,r (2) -0.74164347 [mEh] -0.46538830 [kcal/mol] -1.94718466 [kJ/mol] Induction (A<-B) -3.53990970 [mEh] -2.22132687 [kcal/mol] -9.29403164 [kJ/mol] Induction (A->B) -4.16954179 [mEh] -2.61642697 [kcal/mol] -10.94713046 [kJ/mol] --------------------------------------------------------------------------------------------------------- => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on cpn3221 *** at Mon Jan 26 13:09:02 2026 => Loading Basis Set <= Name: ANONYMOUSF3AA6F0A Role: ORBITAL Keyword: BASIS atoms 1-3, 9, 12, 15, 19, 22, 26-28, 34, 37, 40, 44, 47 entry C line 239 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 4, 8, 29, 33 entry N line 285 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25, 30-32, 35-36, 38-39, 41-43, 45-46, 48-50 entry H line 40 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 51 entry RN line 34 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/mb-set.gbs --------------------------------------------------------- SAPT(DFT): DFT Monomer A --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 48 Threads, 238418 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.904636944279 -0.339816174373 -1.873644324339 12.000000000000 C -0.265361225721 -0.959817014373 -2.173639744339 12.000000000000 C -0.695361525721 0.980183515627 -1.243643254339 12.000000000000 N 0.584637254279 0.870184815627 -1.343645544339 14.003074004430 H 1.854633894279 -0.829815944373 -1.943644014339 1.007825032230 H -0.345363055721 -1.949816784373 -2.573645084339 1.007825032230 H -1.275363355721 1.920184055627 -0.993647064339 1.007825032230 N -1.215365805721 -0.119818774373 -1.763643704339 14.003074004430 C -2.585360915721 -0.529816714373 -1.973642794339 12.000000000000 H -2.545360005721 -1.639817324373 -1.983644934339 1.007825032230 H -3.165362745721 -0.129817094373 -1.113642184339 1.007825032230 C -3.135363975721 -0.169816104373 -3.333643404339 12.000000000000 H -2.595363055721 -0.729815564373 -4.143640964339 1.007825032230 H -4.155360615721 -0.589816174373 -3.413641424339 1.007825032230 C 1.554638474279 1.880183135627 -0.913641424339 12.000000000000 H 1.644634804279 2.710184965627 -1.683641874339 1.007825032230 H 1.324635114279 2.430184285627 0.086354765661 1.007825032230 H 2.574635114279 1.430184285627 -0.903643094339 1.007825032230 C -3.255366715721 1.230183515627 -3.773645844339 12.000000000000 H -2.185367025721 1.570183675627 -3.783644164339 1.007825032230 H -3.855365195721 1.850182445627 -3.023642034339 1.007825032230 C -3.975360305721 1.230183515627 -5.163645234339 12.000000000000 H -3.645366105721 0.390183365627 -5.773642034339 1.007825032230 H -5.065364275721 1.120182905627 -5.083643404339 1.007825032230 H -3.955363665721 2.180182375627 -5.783640354339 1.007825032230 Gh(C) -0.035365495721 -1.549817164373 1.086354765661 12.000000000000 Gh(C) 1.264637554279 -1.299815264373 1.416356595661 12.000000000000 Gh(C) 0.004635414279 -0.979817474373 3.166356595661 12.000000000000 Gh(N) -0.815364275721 -1.269816484373 2.166356595661 14.003074004430 Gh(H) -0.385363975721 -1.929818234373 0.066358125661 1.007825032230 Gh(H) 2.164631454279 -1.399815644373 0.816358125661 1.007825032230 Gh(H) -0.265361225721 -0.659815874373 4.146359955661 1.007825032230 Gh(N) 1.274639694279 -0.979817474373 2.786359345661 14.003074004430 Gh(C) 2.514637554279 -0.829815944373 3.596356905661 12.000000000000 Gh(H) 2.234638774279 -0.489817704373 4.626355675661 1.007825032230 Gh(H) 3.094639384279 -1.739817704373 3.696355375661 1.007825032230 Gh(C) 3.504635414279 0.200182835627 3.066358125661 12.000000000000 Gh(H) 4.174641214279 0.510184205627 3.906354455661 1.007825032230 Gh(H) 4.264637554279 -0.339816174373 2.386357815661 1.007825032230 Gh(C) -2.245364585721 -1.639817324373 2.196355375661 12.000000000000 Gh(H) -2.695369155721 -1.619816864373 1.206357515661 1.007825032230 Gh(H) -2.285365495721 -2.739815794373 2.416356595661 1.007825032230 Gh(H) -2.925364885721 -1.149817554373 2.936353235661 1.007825032230 Gh(C) 2.924641214279 1.440182605627 2.526357205661 12.000000000000 Gh(H) 2.394634804279 2.040182985627 3.336354765661 1.007825032230 Gh(H) 2.204632364279 1.160181915627 1.726357965661 1.007825032230 Gh(C) 3.824635114279 2.320183675627 1.756352935661 12.000000000000 Gh(H) 4.714634504279 2.620182905627 2.346356905661 1.007825032230 Gh(H) 4.124638164279 1.860184585627 0.796357665661 1.007825032230 Gh(H) 3.334644874279 3.270184435627 1.576360255661 1.007825032230 Gh(RN) 0.000005304279 0.000010115627 -0.000021714339 222.017578200000 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b DF_BASIS_SCF ANONYMOUS10B4B062 f98b99ddbf16b3259d01a71cc0585a7837fb9cfc H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b DF_BASIS_SCF ANONYMOUS10B4B062 f98b99ddbf16b3259d01a71cc0585a7837fb9cfc C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b DF_BASIS_SCF ANONYMOUS10B4B062 f98b99ddbf16b3259d01a71cc0585a7837fb9cfc H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b DF_BASIS_SCF ANONYMOUS10B4B062 f98b99ddbf16b3259d01a71cc0585a7837fb9cfc C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b RN BASIS ANONYMOUSF3AA6F0A 669a0deb9aa7766e604a77f7ce41d558d1aac249 DF_BASIS_SCF ANONYMOUS10B4B062 39a84d97f383973104cc075bbf168e8d5e112bf0 Running in c1 symmetry. Rotational constants: A = 0.01787 B = 0.00553 C = 0.00462 [cm^-1] Rotational constants: A = 535.63987 B = 165.93071 C = 138.37233 [MHz] Nuclear repulsion = 545.931771027168452 Charge = 1 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== -AO BASIS SET INFORMATION: Name = ANONYMOUSF3AA6F0A Blend = AUG-CC-PVTZ + MB-SET Total number of shells = 565 Number of primitives = 945 Number of AO = 1908 Number of SO = 1659 Maximum AM = 3 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 19s 6p 3d 2f // 5s 4p 3d 2f 2 C 19s 6p 3d 2f // 5s 4p 3d 2f 3 C 19s 6p 3d 2f // 5s 4p 3d 2f 4 N 19s 6p 3d 2f // 5s 4p 3d 2f 5 H 6s 3p 2d // 4s 3p 2d 6 H 6s 3p 2d // 4s 3p 2d 7 H 6s 3p 2d // 4s 3p 2d 8 N 19s 6p 3d 2f // 5s 4p 3d 2f 9 C 19s 6p 3d 2f // 5s 4p 3d 2f 10 H 6s 3p 2d // 4s 3p 2d 11 H 6s 3p 2d // 4s 3p 2d 12 C 19s 6p 3d 2f // 5s 4p 3d 2f 13 H 6s 3p 2d // 4s 3p 2d 14 H 6s 3p 2d // 4s 3p 2d 15 C 19s 6p 3d 2f // 5s 4p 3d 2f 16 H 6s 3p 2d // 4s 3p 2d 17 H 6s 3p 2d // 4s 3p 2d 18 H 6s 3p 2d // 4s 3p 2d 19 C 19s 6p 3d 2f // 5s 4p 3d 2f 20 H 6s 3p 2d // 4s 3p 2d 21 H 6s 3p 2d // 4s 3p 2d 22 C 19s 6p 3d 2f // 5s 4p 3d 2f 23 H 6s 3p 2d // 4s 3p 2d 24 H 6s 3p 2d // 4s 3p 2d 25 H 6s 3p 2d // 4s 3p 2d 26 C 19s 6p 3d 2f // 5s 4p 3d 2f 27 C 19s 6p 3d 2f // 5s 4p 3d 2f 28 C 19s 6p 3d 2f // 5s 4p 3d 2f 29 N 19s 6p 3d 2f // 5s 4p 3d 2f 30 H 6s 3p 2d // 4s 3p 2d 31 H 6s 3p 2d // 4s 3p 2d 32 H 6s 3p 2d // 4s 3p 2d 33 N 19s 6p 3d 2f // 5s 4p 3d 2f 34 C 19s 6p 3d 2f // 5s 4p 3d 2f 35 H 6s 3p 2d // 4s 3p 2d 36 H 6s 3p 2d // 4s 3p 2d 37 C 19s 6p 3d 2f // 5s 4p 3d 2f 38 H 6s 3p 2d // 4s 3p 2d 39 H 6s 3p 2d // 4s 3p 2d 40 C 19s 6p 3d 2f // 5s 4p 3d 2f 41 H 6s 3p 2d // 4s 3p 2d 42 H 6s 3p 2d // 4s 3p 2d 43 H 6s 3p 2d // 4s 3p 2d 44 C 19s 6p 3d 2f // 5s 4p 3d 2f 45 H 6s 3p 2d // 4s 3p 2d 46 H 6s 3p 2d // 4s 3p 2d 47 C 19s 6p 3d 2f // 5s 4p 3d 2f 48 H 6s 3p 2d // 4s 3p 2d 49 H 6s 3p 2d // 4s 3p 2d 50 H 6s 3p 2d // 4s 3p 2d 51 RN 5s 5p 3d 2f // 5s 5p 3d 2f ==> AO Basis Functions <== [ ANONYMOUSF3AA6F0A ] spherical **** C 1 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 2 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 3 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** N 4 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** H 5 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 6 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 7 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** N 8 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** C 9 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 10 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 11 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 12 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 13 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 14 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 15 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 16 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 17 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 18 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 19 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 20 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 21 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 22 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 23 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 24 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 25 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 26 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 27 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 28 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** N 29 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** H 30 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 31 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 32 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** N 33 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** C 34 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 35 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 36 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 37 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 38 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 39 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 40 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 41 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 42 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 43 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 44 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 45 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 46 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 47 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 48 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 49 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 50 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** RN 51 S 1 1.00 3.12500000 1.00000000 S 1 1.00 1.25000000 1.00000000 S 1 1.00 0.50000000 1.00000000 S 1 1.00 0.20000000 1.00000000 S 1 1.00 0.08000000 1.00000000 P 1 1.00 3.12500000 1.00000000 P 1 1.00 1.25000000 1.00000000 P 1 1.00 0.50000000 1.00000000 P 1 1.00 0.20000000 1.00000000 P 1 1.00 0.08000000 1.00000000 D 1 1.00 0.75000000 1.00000000 D 1 1.00 0.30000000 1.00000000 D 1 1.00 0.12000000 1.00000000 F 1 1.00 0.47434165 1.00000000 F 1 1.00 0.18973666 1.00000000 **** ==> DFT Potential <== => LibXC <= Version 7.0.0 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Asymptotic Correction <= X Functional = XC_GGA_X_LB C Functional = XC_LDA_C_VWN Bulk Shift = 0.060387 GRAC Alpha = 0.500000 GRAC Beta = 40.000000 => XC_HYB_GGA_XC_PBEH Functional <= PBEH (PBE0) C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) GGA = TRUE Meta = FALSE LRC = FALSE Alpha = 1.000000E+00 Omega = 0.000000E+00 > Parameters < => XC_GGA_X_LB Functional <= van Leeuwen & Baerends R. van Leeuwen and E. J. Baerends., Phys. Rev. A 49, 2421 (1994) (10.1103/PhysRevA.49.2421) GGA = TRUE Meta = FALSE LRC = FALSE Alpha = 7.500000E-01 Omega = 0.000000E+00 > Parameters < => XC_LDA_C_VWN Functional <= Vosko, Wilk & Nusair (VWN5) S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (10.1139/p80-159) GGA = FALSE Meta = FALSE LRC = FALSE Alpha = 1.000000E+00 Omega = 0.000000E+00 > Parameters < => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1042270 Total Blocks = 7160 Max Points = 256 Max Functions = 1247 Weights Tolerance = 1.00E-15 > Grid Details < Atom: 0, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 1, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 2, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 3, Nrad = 75, Alpha = 1.228E+00: Node: 0, R = 2.083E+01, WR = 2.334E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.709E+01, WR = 7.886E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.490E+01, WR = 4.012E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.334E+01, WR = 2.423E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.212E+01, WR = 1.608E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.112E+01, WR = 1.134E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.027E+01, WR = 8.328E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 9.532E+00, WR = 6.303E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 8.877E+00, WR = 4.878E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.289E+00, WR = 3.840E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 7.755E+00, WR = 3.064E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.267E+00, WR = 2.471E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 6.817E+00, WR = 2.010E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.401E+00, WR = 1.645E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.013E+00, WR = 1.354E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 5.650E+00, WR = 1.119E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.311E+00, WR = 9.281E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 4.992E+00, WR = 7.714E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 4.691E+00, WR = 6.423E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.407E+00, WR = 5.355E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.139E+00, WR = 4.467E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 3.886E+00, WR = 3.726E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.646E+00, WR = 3.107E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.418E+00, WR = 2.590E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.202E+00, WR = 2.156E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 2.997E+00, WR = 1.792E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 2.803E+00, WR = 1.487E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.618E+00, WR = 1.232E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.443E+00, WR = 1.018E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.277E+00, WR = 8.386E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.120E+00, WR = 6.890E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.970E+00, WR = 5.643E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.829E+00, WR = 4.605E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.695E+00, WR = 3.743E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.568E+00, WR = 3.031E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.448E+00, WR = 2.443E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.335E+00, WR = 1.959E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.228E+00, WR = 1.564E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.127E+00, WR = 1.241E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.033E+00, WR = 9.793E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 9.436E-01, WR = 7.679E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 8.601E-01, WR = 5.982E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 7.818E-01, WR = 4.626E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.086E-01, WR = 3.551E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.403E-01, WR = 2.703E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 5.767E-01, WR = 2.040E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.175E-01, WR = 1.525E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.627E-01, WR = 1.129E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.120E-01, WR = 8.265E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.653E-01, WR = 5.981E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.223E-01, WR = 4.274E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 2.830E-01, WR = 3.012E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.471E-01, WR = 2.092E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.144E-01, WR = 1.429E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.848E-01, WR = 9.593E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.582E-01, WR = 6.314E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.343E-01, WR = 4.068E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.130E-01, WR = 2.559E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 9.414E-02, WR = 1.567E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 7.757E-02, WR = 9.318E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.312E-02, WR = 5.356E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.063E-02, WR = 2.963E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 3.996E-02, WR = 1.568E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.094E-02, WR = 7.888E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.343E-02, WR = 3.736E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.727E-02, WR = 1.648E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.233E-02, WR = 6.665E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 8.462E-03, WR = 2.422E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.521E-03, WR = 7.688E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.372E-03, WR = 2.043E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.882E-03, WR = 4.262E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.214E-04, WR = 6.258E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.670E-04, WR = 5.274E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.003E-04, WR = 1.614E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.091E-05, WR = 4.159E-15, Nsphere = 302, Lsphere = 14 Atom: 4, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 5, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 6, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 7, Nrad = 75, Alpha = 1.228E+00: Node: 0, R = 2.083E+01, WR = 2.334E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.709E+01, WR = 7.886E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.490E+01, WR = 4.012E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.334E+01, WR = 2.423E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.212E+01, WR = 1.608E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.112E+01, WR = 1.134E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.027E+01, WR = 8.328E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 9.532E+00, WR = 6.303E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 8.877E+00, WR = 4.878E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.289E+00, WR = 3.840E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 7.755E+00, WR = 3.064E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.267E+00, WR = 2.471E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 6.817E+00, WR = 2.010E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.401E+00, WR = 1.645E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.013E+00, WR = 1.354E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 5.650E+00, WR = 1.119E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.311E+00, WR = 9.281E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 4.992E+00, WR = 7.714E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 4.691E+00, WR = 6.423E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.407E+00, WR = 5.355E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.139E+00, WR = 4.467E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 3.886E+00, WR = 3.726E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.646E+00, WR = 3.107E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.418E+00, WR = 2.590E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.202E+00, WR = 2.156E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 2.997E+00, WR = 1.792E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 2.803E+00, WR = 1.487E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.618E+00, WR = 1.232E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.443E+00, WR = 1.018E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.277E+00, WR = 8.386E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.120E+00, WR = 6.890E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.970E+00, WR = 5.643E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.829E+00, WR = 4.605E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.695E+00, WR = 3.743E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.568E+00, WR = 3.031E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.448E+00, WR = 2.443E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.335E+00, WR = 1.959E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.228E+00, WR = 1.564E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.127E+00, WR = 1.241E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.033E+00, WR = 9.793E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 9.436E-01, WR = 7.679E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 8.601E-01, WR = 5.982E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 7.818E-01, WR = 4.626E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.086E-01, WR = 3.551E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.403E-01, WR = 2.703E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 5.767E-01, WR = 2.040E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.175E-01, WR = 1.525E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.627E-01, WR = 1.129E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.120E-01, WR = 8.265E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.653E-01, WR = 5.981E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.223E-01, WR = 4.274E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 2.830E-01, WR = 3.012E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.471E-01, WR = 2.092E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.144E-01, WR = 1.429E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.848E-01, WR = 9.593E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.582E-01, WR = 6.314E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.343E-01, WR = 4.068E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.130E-01, WR = 2.559E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 9.414E-02, WR = 1.567E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 7.757E-02, WR = 9.318E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.312E-02, WR = 5.356E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.063E-02, WR = 2.963E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 3.996E-02, WR = 1.568E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.094E-02, WR = 7.888E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.343E-02, WR = 3.736E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.727E-02, WR = 1.648E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.233E-02, WR = 6.665E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 8.462E-03, WR = 2.422E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.521E-03, WR = 7.688E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.372E-03, WR = 2.043E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.882E-03, WR = 4.262E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.214E-04, WR = 6.258E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.670E-04, WR = 5.274E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.003E-04, WR = 1.614E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.091E-05, WR = 4.159E-15, Nsphere = 302, Lsphere = 14 Atom: 8, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 9, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 10, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 11, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 12, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 13, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 14, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 15, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 16, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 17, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 18, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 19, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 20, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 21, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 22, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 23, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 24, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 25, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 26, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 27, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 28, Nrad = 75, Alpha = 1.228E+00: Node: 0, R = 2.083E+01, WR = 2.334E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.709E+01, WR = 7.886E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.490E+01, WR = 4.012E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.334E+01, WR = 2.423E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.212E+01, WR = 1.608E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.112E+01, WR = 1.134E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.027E+01, WR = 8.328E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 9.532E+00, WR = 6.303E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 8.877E+00, WR = 4.878E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.289E+00, WR = 3.840E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 7.755E+00, WR = 3.064E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.267E+00, WR = 2.471E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 6.817E+00, WR = 2.010E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.401E+00, WR = 1.645E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.013E+00, WR = 1.354E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 5.650E+00, WR = 1.119E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.311E+00, WR = 9.281E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 4.992E+00, WR = 7.714E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 4.691E+00, WR = 6.423E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.407E+00, WR = 5.355E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.139E+00, WR = 4.467E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 3.886E+00, WR = 3.726E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.646E+00, WR = 3.107E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.418E+00, WR = 2.590E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.202E+00, WR = 2.156E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 2.997E+00, WR = 1.792E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 2.803E+00, WR = 1.487E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.618E+00, WR = 1.232E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.443E+00, WR = 1.018E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.277E+00, WR = 8.386E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.120E+00, WR = 6.890E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.970E+00, WR = 5.643E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.829E+00, WR = 4.605E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.695E+00, WR = 3.743E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.568E+00, WR = 3.031E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.448E+00, WR = 2.443E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.335E+00, WR = 1.959E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.228E+00, WR = 1.564E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.127E+00, WR = 1.241E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.033E+00, WR = 9.793E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 9.436E-01, WR = 7.679E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 8.601E-01, WR = 5.982E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 7.818E-01, WR = 4.626E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.086E-01, WR = 3.551E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.403E-01, WR = 2.703E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 5.767E-01, WR = 2.040E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.175E-01, WR = 1.525E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.627E-01, WR = 1.129E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.120E-01, WR = 8.265E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.653E-01, WR = 5.981E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.223E-01, WR = 4.274E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 2.830E-01, WR = 3.012E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.471E-01, WR = 2.092E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.144E-01, WR = 1.429E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.848E-01, WR = 9.593E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.582E-01, WR = 6.314E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.343E-01, WR = 4.068E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.130E-01, WR = 2.559E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 9.414E-02, WR = 1.567E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 7.757E-02, WR = 9.318E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.312E-02, WR = 5.356E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.063E-02, WR = 2.963E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 3.996E-02, WR = 1.568E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.094E-02, WR = 7.888E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.343E-02, WR = 3.736E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.727E-02, WR = 1.648E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.233E-02, WR = 6.665E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 8.462E-03, WR = 2.422E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.521E-03, WR = 7.688E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.372E-03, WR = 2.043E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.882E-03, WR = 4.262E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.214E-04, WR = 6.258E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.670E-04, WR = 5.274E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.003E-04, WR = 1.614E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.091E-05, WR = 4.159E-15, Nsphere = 302, Lsphere = 14 Atom: 29, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 30, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 31, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 32, Nrad = 75, Alpha = 1.228E+00: Node: 0, R = 2.083E+01, WR = 2.334E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.709E+01, WR = 7.886E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.490E+01, WR = 4.012E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.334E+01, WR = 2.423E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.212E+01, WR = 1.608E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.112E+01, WR = 1.134E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.027E+01, WR = 8.328E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 9.532E+00, WR = 6.303E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 8.877E+00, WR = 4.878E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.289E+00, WR = 3.840E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 7.755E+00, WR = 3.064E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.267E+00, WR = 2.471E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 6.817E+00, WR = 2.010E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.401E+00, WR = 1.645E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.013E+00, WR = 1.354E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 5.650E+00, WR = 1.119E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.311E+00, WR = 9.281E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 4.992E+00, WR = 7.714E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 4.691E+00, WR = 6.423E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.407E+00, WR = 5.355E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.139E+00, WR = 4.467E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 3.886E+00, WR = 3.726E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.646E+00, WR = 3.107E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.418E+00, WR = 2.590E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.202E+00, WR = 2.156E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 2.997E+00, WR = 1.792E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 2.803E+00, WR = 1.487E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.618E+00, WR = 1.232E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.443E+00, WR = 1.018E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.277E+00, WR = 8.386E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.120E+00, WR = 6.890E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.970E+00, WR = 5.643E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.829E+00, WR = 4.605E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.695E+00, WR = 3.743E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.568E+00, WR = 3.031E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.448E+00, WR = 2.443E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.335E+00, WR = 1.959E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.228E+00, WR = 1.564E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.127E+00, WR = 1.241E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.033E+00, WR = 9.793E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 9.436E-01, WR = 7.679E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 8.601E-01, WR = 5.982E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 7.818E-01, WR = 4.626E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.086E-01, WR = 3.551E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.403E-01, WR = 2.703E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 5.767E-01, WR = 2.040E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.175E-01, WR = 1.525E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.627E-01, WR = 1.129E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.120E-01, WR = 8.265E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.653E-01, WR = 5.981E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.223E-01, WR = 4.274E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 2.830E-01, WR = 3.012E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.471E-01, WR = 2.092E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.144E-01, WR = 1.429E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.848E-01, WR = 9.593E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.582E-01, WR = 6.314E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.343E-01, WR = 4.068E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.130E-01, WR = 2.559E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 9.414E-02, WR = 1.567E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 7.757E-02, WR = 9.318E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.312E-02, WR = 5.356E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.063E-02, WR = 2.963E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 3.996E-02, WR = 1.568E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.094E-02, WR = 7.888E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.343E-02, WR = 3.736E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.727E-02, WR = 1.648E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.233E-02, WR = 6.665E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 8.462E-03, WR = 2.422E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.521E-03, WR = 7.688E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.372E-03, WR = 2.043E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.882E-03, WR = 4.262E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.214E-04, WR = 6.258E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.670E-04, WR = 5.274E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.003E-04, WR = 1.614E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.091E-05, WR = 4.159E-15, Nsphere = 302, Lsphere = 14 Atom: 33, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 34, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 35, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 36, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 37, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 38, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 39, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 40, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 41, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 42, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 43, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 44, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 45, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 46, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 47, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 48, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 49, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 50, Nrad = 75, Alpha = 3.591E+00: Node: 0, R = 6.091E+01, WR = 5.835E+04, Nsphere = 302, Lsphere = 14 Node: 1, R = 4.999E+01, WR = 1.972E+04, Nsphere = 302, Lsphere = 14 Node: 2, R = 4.358E+01, WR = 1.003E+04, Nsphere = 302, Lsphere = 14 Node: 3, R = 3.901E+01, WR = 6.058E+03, Nsphere = 302, Lsphere = 14 Node: 4, R = 3.545E+01, WR = 4.022E+03, Nsphere = 302, Lsphere = 14 Node: 5, R = 3.252E+01, WR = 2.835E+03, Nsphere = 302, Lsphere = 14 Node: 6, R = 3.004E+01, WR = 2.083E+03, Nsphere = 302, Lsphere = 14 Node: 7, R = 2.787E+01, WR = 1.576E+03, Nsphere = 302, Lsphere = 14 Node: 8, R = 2.596E+01, WR = 1.220E+03, Nsphere = 302, Lsphere = 14 Node: 9, R = 2.424E+01, WR = 9.603E+02, Nsphere = 302, Lsphere = 14 Node: 10, R = 2.268E+01, WR = 7.663E+02, Nsphere = 302, Lsphere = 14 Node: 11, R = 2.125E+01, WR = 6.179E+02, Nsphere = 302, Lsphere = 14 Node: 12, R = 1.994E+01, WR = 5.025E+02, Nsphere = 302, Lsphere = 14 Node: 13, R = 1.872E+01, WR = 4.114E+02, Nsphere = 302, Lsphere = 14 Node: 14, R = 1.758E+01, WR = 3.386E+02, Nsphere = 302, Lsphere = 14 Node: 15, R = 1.652E+01, WR = 2.799E+02, Nsphere = 302, Lsphere = 14 Node: 16, R = 1.553E+01, WR = 2.321E+02, Nsphere = 302, Lsphere = 14 Node: 17, R = 1.460E+01, WR = 1.929E+02, Nsphere = 302, Lsphere = 14 Node: 18, R = 1.372E+01, WR = 1.606E+02, Nsphere = 302, Lsphere = 14 Node: 19, R = 1.289E+01, WR = 1.339E+02, Nsphere = 302, Lsphere = 14 Node: 20, R = 1.210E+01, WR = 1.117E+02, Nsphere = 302, Lsphere = 14 Node: 21, R = 1.136E+01, WR = 9.318E+01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.066E+01, WR = 7.771E+01, Nsphere = 302, Lsphere = 14 Node: 23, R = 9.995E+00, WR = 6.476E+01, Nsphere = 302, Lsphere = 14 Node: 24, R = 9.363E+00, WR = 5.391E+01, Nsphere = 302, Lsphere = 14 Node: 25, R = 8.764E+00, WR = 4.482E+01, Nsphere = 302, Lsphere = 14 Node: 26, R = 8.196E+00, WR = 3.719E+01, Nsphere = 302, Lsphere = 14 Node: 27, R = 7.656E+00, WR = 3.080E+01, Nsphere = 302, Lsphere = 14 Node: 28, R = 7.144E+00, WR = 2.545E+01, Nsphere = 302, Lsphere = 14 Node: 29, R = 6.659E+00, WR = 2.097E+01, Nsphere = 302, Lsphere = 14 Node: 30, R = 6.198E+00, WR = 1.723E+01, Nsphere = 302, Lsphere = 14 Node: 31, R = 5.761E+00, WR = 1.411E+01, Nsphere = 302, Lsphere = 14 Node: 32, R = 5.348E+00, WR = 1.151E+01, Nsphere = 302, Lsphere = 14 Node: 33, R = 4.956E+00, WR = 9.361E+00, Nsphere = 302, Lsphere = 14 Node: 34, R = 4.585E+00, WR = 7.578E+00, Nsphere = 302, Lsphere = 14 Node: 35, R = 4.234E+00, WR = 6.108E+00, Nsphere = 302, Lsphere = 14 Node: 36, R = 3.903E+00, WR = 4.900E+00, Nsphere = 302, Lsphere = 14 Node: 37, R = 3.591E+00, WR = 3.910E+00, Nsphere = 302, Lsphere = 14 Node: 38, R = 3.297E+00, WR = 3.103E+00, Nsphere = 302, Lsphere = 14 Node: 39, R = 3.020E+00, WR = 2.449E+00, Nsphere = 302, Lsphere = 14 Node: 40, R = 2.759E+00, WR = 1.920E+00, Nsphere = 302, Lsphere = 14 Node: 41, R = 2.515E+00, WR = 1.496E+00, Nsphere = 302, Lsphere = 14 Node: 42, R = 2.286E+00, WR = 1.157E+00, Nsphere = 302, Lsphere = 14 Node: 43, R = 2.072E+00, WR = 8.879E-01, Nsphere = 302, Lsphere = 14 Node: 44, R = 1.872E+00, WR = 6.760E-01, Nsphere = 302, Lsphere = 14 Node: 45, R = 1.686E+00, WR = 5.101E-01, Nsphere = 302, Lsphere = 14 Node: 46, R = 1.513E+00, WR = 3.814E-01, Nsphere = 302, Lsphere = 14 Node: 47, R = 1.353E+00, WR = 2.823E-01, Nsphere = 302, Lsphere = 14 Node: 48, R = 1.205E+00, WR = 2.067E-01, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.068E+00, WR = 1.496E-01, Nsphere = 302, Lsphere = 14 Node: 50, R = 9.426E-01, WR = 1.069E-01, Nsphere = 302, Lsphere = 14 Node: 51, R = 8.275E-01, WR = 7.532E-02, Nsphere = 302, Lsphere = 14 Node: 52, R = 7.225E-01, WR = 5.231E-02, Nsphere = 302, Lsphere = 14 Node: 53, R = 6.269E-01, WR = 3.574E-02, Nsphere = 302, Lsphere = 14 Node: 54, R = 5.404E-01, WR = 2.399E-02, Nsphere = 302, Lsphere = 14 Node: 55, R = 4.625E-01, WR = 1.579E-02, Nsphere = 302, Lsphere = 14 Node: 56, R = 3.927E-01, WR = 1.017E-02, Nsphere = 302, Lsphere = 14 Node: 57, R = 3.304E-01, WR = 6.399E-03, Nsphere = 302, Lsphere = 14 Node: 58, R = 2.753E-01, WR = 3.919E-03, Nsphere = 302, Lsphere = 14 Node: 59, R = 2.268E-01, WR = 2.330E-03, Nsphere = 302, Lsphere = 14 Node: 60, R = 1.846E-01, WR = 1.339E-03, Nsphere = 302, Lsphere = 14 Node: 61, R = 1.481E-01, WR = 7.409E-04, Nsphere = 302, Lsphere = 14 Node: 62, R = 1.168E-01, WR = 3.922E-04, Nsphere = 302, Lsphere = 14 Node: 63, R = 9.047E-02, WR = 1.972E-04, Nsphere = 302, Lsphere = 14 Node: 64, R = 6.851E-02, WR = 9.343E-05, Nsphere = 302, Lsphere = 14 Node: 65, R = 5.051E-02, WR = 4.121E-05, Nsphere = 302, Lsphere = 14 Node: 66, R = 3.606E-02, WR = 1.667E-05, Nsphere = 302, Lsphere = 14 Node: 67, R = 2.475E-02, WR = 6.057E-06, Nsphere = 302, Lsphere = 14 Node: 68, R = 1.614E-02, WR = 1.923E-06, Nsphere = 302, Lsphere = 14 Node: 69, R = 9.859E-03, WR = 5.110E-07, Nsphere = 302, Lsphere = 14 Node: 70, R = 5.502E-03, WR = 1.066E-07, Nsphere = 302, Lsphere = 14 Node: 71, R = 2.695E-03, WR = 1.565E-08, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.073E-03, WR = 1.319E-09, Nsphere = 302, Lsphere = 14 Node: 73, R = 2.933E-04, WR = 4.035E-11, Nsphere = 302, Lsphere = 14 Node: 74, R = 3.191E-05, WR = 1.040E-13, Nsphere = 302, Lsphere = 14 => Loading Basis Set <= Name: ANONYMOUS10B4B062 Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 9, 12, 15, 19, 22, 26-28, 34, 37, 40, 44, 47 entry C line 162 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4, 8, 29, 33 entry N line 224 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25, 30-32, 35-36, 38-39, 41-43, 45-46, 48-50 entry H line 70 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 51 entry RN line 79 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/mb-set-ri.gbs ==> Integral Setup <== DFHelper Memory: AOs need 59.772 GiB; user supplied 148.539 GiB. SCF_SUBTYPE=INCORE selected. In-core MEM_DF algorithm will be used. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 48 Memory [MiB]: 152103 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 21.1058 Fitting Condition: 1E-10 => Auxiliary Basis Set <= -AO BASIS SET INFORMATION: Name = ANONYMOUS10B4B062 Blend = AUG-CC-PVTZ-JKFIT + MB-SET-RI Total number of shells = 1046 Number of primitives = 1046 Number of AO = 4451 Number of SO = 3586 Maximum AM = 5 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 2 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 3 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 4 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 5 H 5s 4p 3d 2f // 5s 4p 3d 2f 6 H 5s 4p 3d 2f // 5s 4p 3d 2f 7 H 5s 4p 3d 2f // 5s 4p 3d 2f 8 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 9 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 10 H 5s 4p 3d 2f // 5s 4p 3d 2f 11 H 5s 4p 3d 2f // 5s 4p 3d 2f 12 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 13 H 5s 4p 3d 2f // 5s 4p 3d 2f 14 H 5s 4p 3d 2f // 5s 4p 3d 2f 15 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 16 H 5s 4p 3d 2f // 5s 4p 3d 2f 17 H 5s 4p 3d 2f // 5s 4p 3d 2f 18 H 5s 4p 3d 2f // 5s 4p 3d 2f 19 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 20 H 5s 4p 3d 2f // 5s 4p 3d 2f 21 H 5s 4p 3d 2f // 5s 4p 3d 2f 22 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 23 H 5s 4p 3d 2f // 5s 4p 3d 2f 24 H 5s 4p 3d 2f // 5s 4p 3d 2f 25 H 5s 4p 3d 2f // 5s 4p 3d 2f 26 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 27 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 28 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 29 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 30 H 5s 4p 3d 2f // 5s 4p 3d 2f 31 H 5s 4p 3d 2f // 5s 4p 3d 2f 32 H 5s 4p 3d 2f // 5s 4p 3d 2f 33 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 34 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 35 H 5s 4p 3d 2f // 5s 4p 3d 2f 36 H 5s 4p 3d 2f // 5s 4p 3d 2f 37 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 38 H 5s 4p 3d 2f // 5s 4p 3d 2f 39 H 5s 4p 3d 2f // 5s 4p 3d 2f 40 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 41 H 5s 4p 3d 2f // 5s 4p 3d 2f 42 H 5s 4p 3d 2f // 5s 4p 3d 2f 43 H 5s 4p 3d 2f // 5s 4p 3d 2f 44 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 45 H 5s 4p 3d 2f // 5s 4p 3d 2f 46 H 5s 4p 3d 2f // 5s 4p 3d 2f 47 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 48 H 5s 4p 3d 2f // 5s 4p 3d 2f 49 H 5s 4p 3d 2f // 5s 4p 3d 2f 50 H 5s 4p 3d 2f // 5s 4p 3d 2f 51 RN 6s 6p 5d 4f 3g 2h // 6s 6p 5d 4f 3g 2h ==> AO Basis Functions <== [ ANONYMOUS10B4B062 ] spherical **** C 1 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 2 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 3 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** N 4 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** H 5 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 6 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 7 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** N 8 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** C 9 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 10 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 11 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 12 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 13 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 14 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 15 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 16 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 17 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 18 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 19 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 20 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 21 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 22 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 23 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 24 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 25 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 26 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 27 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 28 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** N 29 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** H 30 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 31 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 32 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** N 33 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** C 34 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 35 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 36 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 37 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 38 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 39 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 40 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 41 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 42 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 43 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 44 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 45 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 46 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 47 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 48 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 49 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 50 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** RN 51 S 1 1.00 8.00000000 1.00000000 S 1 1.00 3.47826000 1.00000000 S 1 1.00 1.51228000 1.00000000 S 1 1.00 0.65750000 1.00000000 S 1 1.00 0.28580000 1.00000000 S 1 1.00 0.12400000 1.00000000 P 1 1.00 8.00000000 1.00000000 P 1 1.00 3.47826000 1.00000000 P 1 1.00 1.51228000 1.00000000 P 1 1.00 0.65750000 1.00000000 P 1 1.00 0.28580000 1.00000000 P 1 1.00 0.12400000 1.00000000 D 1 1.00 5.00000000 1.00000000 D 1 1.00 2.17000000 1.00000000 D 1 1.00 0.94000000 1.00000000 D 1 1.00 0.41000000 1.00000000 D 1 1.00 0.18000000 1.00000000 F 1 1.00 3.50000000 1.00000000 F 1 1.00 1.52000000 1.00000000 F 1 1.00 0.66000000 1.00000000 F 1 1.00 0.29000000 1.00000000 G 1 1.00 2.50000000 1.00000000 G 1 1.00 1.00000000 1.00000000 G 1 1.00 0.40000000 1.00000000 H 1 1.00 1.50000000 1.00000000 H 1 1.00 0.60000000 1.00000000 **** Cached 100.0% of DFT collocation blocks in 26.084 [GiB]. Minimum eigenvalue in the overlap matrix is 3.0847870482E-07. Reciprocal condition number of the overlap matrix is 1.1137872158E-08. Using symmetric orthogonalization. MO non-orthonormality 2.690834e-17 ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 1659 1659 ------------------------- Total 1659 1659 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -404.02644427940822 -4.04026e+02 0.00000e+00 Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 1: -95.14228921525623 3.08884e+02 2.59888e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 2: -283.75822996444055 -1.88616e+02 9.23200e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 3: -337.53262837381379 -5.37744e+01 6.81484e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 4: -335.59360337536202 1.93902e+00 6.83734e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 5: -340.87358793036867 -5.27998e+00 6.65869e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 6: -341.11436610334414 -2.40778e-01 6.65664e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 7: -341.03537213582416 7.89940e-02 6.65831e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 8: -341.26269220097248 -2.27320e-01 6.64432e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 9: -341.91862803185592 -6.55936e-01 6.62907e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 10: -341.84984473063770 6.87833e-02 6.62947e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 11: -342.06832653500976 -2.18482e-01 6.62063e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 12: -175.45138958072272 1.66617e+02 8.34035e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 13: -364.08697868683612 -1.88636e+02 5.04706e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 14: -340.51072377181777 2.35763e+01 5.51643e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 15: -376.03660744113768 -3.55259e+01 4.03768e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 16: -338.56577292613355 3.74708e+01 4.54428e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 17: -421.98820329073493 -8.34224e+01 6.87959e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 18: -422.39066451091196 -4.02461e-01 5.14922e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 19: -422.71926566665303 -3.28601e-01 1.99264e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 20: -422.76458972608430 -4.53241e-02 5.98769e-05 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 21: -422.76863357762608 -4.04385e-03 2.62818e-05 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 22: -422.76934480083793 -7.11223e-04 8.15980e-06 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 23: -422.76942881873100 -8.40179e-05 2.53521e-06 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 24: -422.76943221703459 -3.39830e-06 7.94163e-07 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 25: -422.76943339384155 -1.17681e-06 1.38059e-07 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 26: -422.76943340995882 -1.61173e-08 7.29189e-08 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 27: -422.76943343442542 -2.44666e-08 1.55828e-08 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 28: -422.76943341317599 2.12494e-08 6.21412e-09 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 29: -422.76943341704748 -3.87149e-09 2.06693e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 76.0000551260 ; deviation = 5.513e-05 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.714020 2A -14.702415 3A -10.548746 4A -10.503466 5A -10.496123 6A -10.494097 7A -10.488781 8A -10.421685 9A -10.416900 10A -10.388314 11A -1.354458 12A -1.222198 13A -1.058631 14A -1.038250 15A -0.998102 16A -0.942500 17A -0.900419 18A -0.872614 19A -0.853549 20A -0.806857 21A -0.774605 22A -0.756334 23A -0.722825 24A -0.713377 25A -0.707149 26A -0.684546 27A -0.678351 28A -0.662517 29A -0.640238 30A -0.628263 31A -0.627145 32A -0.574967 33A -0.564517 34A -0.554142 35A -0.532942 36A -0.530104 37A -0.512773 38A -0.502603 Virtual: 39A -0.242216 40A -0.206678 41A -0.200313 42A -0.183169 43A -0.180767 44A -0.170315 45A -0.164800 46A -0.160861 47A -0.156763 48A -0.144520 49A -0.143478 50A -0.139706 51A -0.131442 52A -0.127009 53A -0.120843 54A -0.117714 55A -0.112629 56A -0.110040 57A -0.102574 58A -0.100118 59A -0.095908 60A -0.091177 61A -0.087664 62A -0.086647 63A -0.082786 64A -0.081102 65A -0.077015 66A -0.071515 67A -0.070096 68A -0.069198 69A -0.066139 70A -0.060852 71A -0.059124 72A -0.058661 73A -0.056799 74A -0.054260 75A -0.053746 76A -0.049104 77A -0.047570 78A -0.044701 79A -0.043198 80A -0.041442 81A -0.038891 82A -0.036738 83A -0.036052 84A -0.035315 85A -0.033379 86A -0.031047 87A -0.027524 88A -0.026669 89A -0.023583 90A -0.023277 91A -0.021575 92A -0.019214 93A -0.017851 94A -0.016172 95A -0.012821 96A -0.010270 97A -0.008454 98A -0.007708 99A -0.005443 100A -0.003092 101A -0.001362 102A 0.000756 103A 0.002439 104A 0.004946 105A 0.006451 106A 0.009341 107A 0.010559 108A 0.011869 109A 0.013216 110A 0.016742 111A 0.018158 112A 0.018829 113A 0.020673 114A 0.022766 115A 0.023577 116A 0.026159 117A 0.028646 118A 0.029067 119A 0.031973 120A 0.032317 121A 0.035508 122A 0.037445 123A 0.039104 124A 0.040543 125A 0.042348 126A 0.043978 127A 0.045580 128A 0.046972 129A 0.049052 130A 0.050850 131A 0.053502 132A 0.054678 133A 0.056682 134A 0.057534 135A 0.059990 136A 0.062225 137A 0.063986 138A 0.065710 139A 0.069985 140A 0.071337 141A 0.073114 142A 0.074326 143A 0.077336 144A 0.078680 145A 0.080489 146A 0.082113 147A 0.083974 148A 0.087094 149A 0.087668 150A 0.091904 151A 0.095064 152A 0.096497 153A 0.097200 154A 0.100665 155A 0.101249 156A 0.103505 157A 0.104086 158A 0.106071 159A 0.107540 160A 0.109103 161A 0.113024 162A 0.113777 163A 0.118322 164A 0.120325 165A 0.122066 166A 0.123946 167A 0.126074 168A 0.129414 169A 0.131511 170A 0.133421 171A 0.134714 172A 0.138459 173A 0.141077 174A 0.141404 175A 0.145446 176A 0.146045 177A 0.149928 178A 0.152323 179A 0.153866 180A 0.156143 181A 0.158970 182A 0.159632 183A 0.162625 184A 0.164431 185A 0.166852 186A 0.167065 187A 0.171899 188A 0.174393 189A 0.175056 190A 0.175992 191A 0.179067 192A 0.180548 193A 0.183662 194A 0.186702 195A 0.189113 196A 0.189565 197A 0.192771 198A 0.195230 199A 0.196610 200A 0.199378 201A 0.200873 202A 0.202204 203A 0.204728 204A 0.208430 205A 0.209982 206A 0.212705 207A 0.214966 208A 0.216339 209A 0.217904 210A 0.218920 211A 0.220542 212A 0.223816 213A 0.225159 214A 0.228676 215A 0.230469 216A 0.230915 217A 0.235437 218A 0.237552 219A 0.239095 220A 0.240760 221A 0.241994 222A 0.243109 223A 0.248579 224A 0.249935 225A 0.251555 226A 0.252769 227A 0.254523 228A 0.256444 229A 0.260072 230A 0.261892 231A 0.264087 232A 0.265764 233A 0.268182 234A 0.269766 235A 0.271282 236A 0.272350 237A 0.275785 238A 0.276625 239A 0.277422 240A 0.280506 241A 0.283768 242A 0.287483 243A 0.288786 244A 0.290048 245A 0.290825 246A 0.292101 247A 0.295272 248A 0.296863 249A 0.298459 250A 0.300711 251A 0.303171 252A 0.304574 253A 0.306983 254A 0.308174 255A 0.310643 256A 0.312335 257A 0.313876 258A 0.316102 259A 0.317189 260A 0.320600 261A 0.322739 262A 0.324718 263A 0.326383 264A 0.331793 265A 0.334125 266A 0.335920 267A 0.337753 268A 0.341385 269A 0.342522 270A 0.344516 271A 0.347597 272A 0.348627 273A 0.351178 274A 0.355783 275A 0.357205 276A 0.361143 277A 0.362565 278A 0.363912 279A 0.365227 280A 0.367457 281A 0.369923 282A 0.371533 283A 0.374973 284A 0.378469 285A 0.379960 286A 0.381096 287A 0.384279 288A 0.387144 289A 0.388574 290A 0.391325 291A 0.393079 292A 0.395221 293A 0.397523 294A 0.399449 295A 0.400777 296A 0.404595 297A 0.406791 298A 0.409164 299A 0.411597 300A 0.414917 301A 0.416752 302A 0.417513 303A 0.422088 304A 0.423797 305A 0.425805 306A 0.428417 307A 0.432331 308A 0.434227 309A 0.437078 310A 0.439474 311A 0.441745 312A 0.443241 313A 0.446160 314A 0.450492 315A 0.452136 316A 0.457217 317A 0.457480 318A 0.462754 319A 0.464056 320A 0.466442 321A 0.467885 322A 0.469251 323A 0.473129 324A 0.476469 325A 0.479562 326A 0.480989 327A 0.482992 328A 0.485900 329A 0.490797 330A 0.491358 331A 0.493842 332A 0.496355 333A 0.497881 334A 0.503728 335A 0.507544 336A 0.509425 337A 0.511143 338A 0.512855 339A 0.513738 340A 0.517393 341A 0.518404 342A 0.523261 343A 0.523668 344A 0.526136 345A 0.529816 346A 0.535469 347A 0.535639 348A 0.535983 349A 0.537093 350A 0.540105 351A 0.541197 352A 0.543606 353A 0.548437 354A 0.550487 355A 0.551039 356A 0.555202 357A 0.557075 358A 0.559158 359A 0.561939 360A 0.564197 361A 0.565167 362A 0.567228 363A 0.572349 364A 0.573124 365A 0.576455 366A 0.581170 367A 0.582814 368A 0.583875 369A 0.586161 370A 0.589530 371A 0.590492 372A 0.591352 373A 0.593629 374A 0.595640 375A 0.599333 376A 0.602169 377A 0.605392 378A 0.607564 379A 0.609796 380A 0.612212 381A 0.614846 382A 0.616679 383A 0.617788 384A 0.619674 385A 0.626320 386A 0.628805 387A 0.630528 388A 0.635041 389A 0.635943 390A 0.641004 391A 0.641587 392A 0.641960 393A 0.644034 394A 0.647278 395A 0.649242 396A 0.653244 397A 0.655265 398A 0.657490 399A 0.658793 400A 0.663103 401A 0.664387 402A 0.665379 403A 0.668893 404A 0.671084 405A 0.673596 406A 0.675328 407A 0.679899 408A 0.683259 409A 0.684701 410A 0.686279 411A 0.687223 412A 0.693148 413A 0.696905 414A 0.699376 415A 0.701290 416A 0.703273 417A 0.707291 418A 0.707887 419A 0.711673 420A 0.711917 421A 0.715805 422A 0.720699 423A 0.721760 424A 0.725238 425A 0.726920 426A 0.730662 427A 0.732673 428A 0.735349 429A 0.735947 430A 0.740667 431A 0.744971 432A 0.745206 433A 0.750091 434A 0.751569 435A 0.756802 436A 0.758899 437A 0.762076 438A 0.763169 439A 0.766609 440A 0.770270 441A 0.771986 442A 0.775088 443A 0.776497 444A 0.777227 445A 0.780820 446A 0.787890 447A 0.791057 448A 0.794230 449A 0.795736 450A 0.798642 451A 0.800995 452A 0.803296 453A 0.805479 454A 0.809452 455A 0.811842 456A 0.816322 457A 0.819782 458A 0.822565 459A 0.826380 460A 0.829044 461A 0.831192 462A 0.836683 463A 0.837948 464A 0.840067 465A 0.840683 466A 0.845820 467A 0.849570 468A 0.853156 469A 0.853583 470A 0.855574 471A 0.857973 472A 0.861616 473A 0.862970 474A 0.864896 475A 0.867633 476A 0.872722 477A 0.877595 478A 0.880148 479A 0.882275 480A 0.882651 481A 0.886695 482A 0.889925 483A 0.896168 484A 0.900233 485A 0.901448 486A 0.904051 487A 0.906802 488A 0.908617 489A 0.911999 490A 0.917746 491A 0.918704 492A 0.920527 493A 0.925589 494A 0.932114 495A 0.934985 496A 0.937770 497A 0.938286 498A 0.939829 499A 0.941009 500A 0.943213 501A 0.948361 502A 0.951609 503A 0.952621 504A 0.956057 505A 0.957578 506A 0.959976 507A 0.967995 508A 0.971578 509A 0.975737 510A 0.976524 511A 0.978201 512A 0.980210 513A 0.980823 514A 0.986318 515A 0.987158 516A 0.989648 517A 0.991952 518A 0.997083 519A 1.000701 520A 1.004085 521A 1.007426 522A 1.012331 523A 1.014754 524A 1.016684 525A 1.017586 526A 1.021722 527A 1.023457 528A 1.027373 529A 1.030719 530A 1.031764 531A 1.035230 532A 1.036133 533A 1.036624 534A 1.039226 535A 1.043628 536A 1.046812 537A 1.047929 538A 1.050202 539A 1.052055 540A 1.055610 541A 1.056365 542A 1.057194 543A 1.063289 544A 1.066546 545A 1.070771 546A 1.071487 547A 1.075955 548A 1.076967 549A 1.079668 550A 1.082807 551A 1.084512 552A 1.090535 553A 1.091215 554A 1.092576 555A 1.099478 556A 1.100543 557A 1.102489 558A 1.107148 559A 1.108889 560A 1.112784 561A 1.114947 562A 1.117349 563A 1.117842 564A 1.122581 565A 1.125939 566A 1.129866 567A 1.132168 568A 1.133807 569A 1.135953 570A 1.140701 571A 1.142689 572A 1.145644 573A 1.146489 574A 1.152442 575A 1.154691 576A 1.158448 577A 1.160305 578A 1.162094 579A 1.164718 580A 1.169989 581A 1.171537 582A 1.172659 583A 1.174458 584A 1.177939 585A 1.179945 586A 1.186088 587A 1.186562 588A 1.192005 589A 1.195487 590A 1.197849 591A 1.202240 592A 1.204182 593A 1.205413 594A 1.208483 595A 1.213466 596A 1.217604 597A 1.218542 598A 1.220190 599A 1.223074 600A 1.227164 601A 1.231069 602A 1.232007 603A 1.237697 604A 1.238771 605A 1.239584 606A 1.241309 607A 1.245700 608A 1.248625 609A 1.250752 610A 1.251891 611A 1.257682 612A 1.259862 613A 1.262032 614A 1.265902 615A 1.268306 616A 1.270581 617A 1.274885 618A 1.277781 619A 1.279278 620A 1.283868 621A 1.285262 622A 1.287263 623A 1.295662 624A 1.297943 625A 1.299383 626A 1.300577 627A 1.303919 628A 1.307788 629A 1.309391 630A 1.312828 631A 1.316207 632A 1.318861 633A 1.320354 634A 1.322534 635A 1.325502 636A 1.327908 637A 1.329949 638A 1.332950 639A 1.335818 640A 1.341217 641A 1.342279 642A 1.343931 643A 1.345548 644A 1.350327 645A 1.353023 646A 1.354949 647A 1.357810 648A 1.361078 649A 1.363145 650A 1.366180 651A 1.369885 652A 1.372491 653A 1.375912 654A 1.378817 655A 1.381566 656A 1.386092 657A 1.388416 658A 1.391183 659A 1.394120 660A 1.397060 661A 1.400238 662A 1.401935 663A 1.404717 664A 1.407222 665A 1.412341 666A 1.414560 667A 1.415144 668A 1.418839 669A 1.420455 670A 1.421954 671A 1.426995 672A 1.429412 673A 1.430047 674A 1.432815 675A 1.434008 676A 1.436268 677A 1.441889 678A 1.448260 679A 1.450276 680A 1.453147 681A 1.458044 682A 1.458900 683A 1.459820 684A 1.466499 685A 1.466797 686A 1.470242 687A 1.471547 688A 1.475949 689A 1.479284 690A 1.482645 691A 1.483477 692A 1.485501 693A 1.493591 694A 1.496890 695A 1.499527 696A 1.503393 697A 1.505605 698A 1.506776 699A 1.510951 700A 1.513976 701A 1.515687 702A 1.518643 703A 1.525086 704A 1.526590 705A 1.527783 706A 1.529088 707A 1.534519 708A 1.538170 709A 1.540103 710A 1.546339 711A 1.550306 712A 1.555765 713A 1.557270 714A 1.561251 715A 1.562767 716A 1.569539 717A 1.571794 718A 1.574049 719A 1.576096 720A 1.580187 721A 1.582918 722A 1.583617 723A 1.588449 724A 1.592145 725A 1.595566 726A 1.598557 727A 1.604811 728A 1.606111 729A 1.608640 730A 1.612093 731A 1.615492 732A 1.617405 733A 1.620211 734A 1.627835 735A 1.628709 736A 1.630053 737A 1.632702 738A 1.638141 739A 1.641611 740A 1.642545 741A 1.648381 742A 1.650880 743A 1.654118 744A 1.657447 745A 1.662548 746A 1.664578 747A 1.666703 748A 1.674232 749A 1.674799 750A 1.679919 751A 1.681902 752A 1.688187 753A 1.694555 754A 1.700019 755A 1.700742 756A 1.704656 757A 1.710822 758A 1.711817 759A 1.714229 760A 1.715688 761A 1.719114 762A 1.720812 763A 1.725880 764A 1.728241 765A 1.731088 766A 1.734515 767A 1.740224 768A 1.745228 769A 1.747987 770A 1.751779 771A 1.756023 772A 1.759307 773A 1.762299 774A 1.764177 775A 1.768914 776A 1.774408 777A 1.779006 778A 1.785161 779A 1.788801 780A 1.790201 781A 1.794004 782A 1.794888 783A 1.798514 784A 1.804539 785A 1.807887 786A 1.813346 787A 1.816561 788A 1.821010 789A 1.822830 790A 1.825074 791A 1.830418 792A 1.831044 793A 1.833654 794A 1.838776 795A 1.844985 796A 1.848486 797A 1.853055 798A 1.856466 799A 1.858446 800A 1.864537 801A 1.867511 802A 1.872785 803A 1.875793 804A 1.879193 805A 1.885714 806A 1.887409 807A 1.890902 808A 1.893115 809A 1.896201 810A 1.898333 811A 1.901504 812A 1.906095 813A 1.910638 814A 1.914833 815A 1.916592 816A 1.919461 817A 1.922592 818A 1.930595 819A 1.933967 820A 1.936192 821A 1.939519 822A 1.941683 823A 1.951383 824A 1.957228 825A 1.957902 826A 1.959393 827A 1.964952 828A 1.965374 829A 1.967643 830A 1.972402 831A 1.978290 832A 1.982363 833A 1.984577 834A 1.988138 835A 1.994026 836A 1.996916 837A 1.999231 838A 2.002059 839A 2.005436 840A 2.008607 841A 2.011603 842A 2.013581 843A 2.024806 844A 2.028132 845A 2.030025 846A 2.032063 847A 2.036195 848A 2.041155 849A 2.044659 850A 2.053477 851A 2.054561 852A 2.056682 853A 2.059612 854A 2.065451 855A 2.071161 856A 2.072904 857A 2.078994 858A 2.079510 859A 2.083946 860A 2.088294 861A 2.091806 862A 2.093353 863A 2.103945 864A 2.104762 865A 2.106774 866A 2.117736 867A 2.118841 868A 2.120568 869A 2.124372 870A 2.133100 871A 2.136811 872A 2.139350 873A 2.141861 874A 2.144774 875A 2.153771 876A 2.162272 877A 2.164318 878A 2.170618 879A 2.173912 880A 2.179705 881A 2.183745 882A 2.192176 883A 2.194733 884A 2.198205 885A 2.199731 886A 2.208451 887A 2.213115 888A 2.218878 889A 2.221050 890A 2.225687 891A 2.232890 892A 2.233712 893A 2.238753 894A 2.245137 895A 2.248368 896A 2.250685 897A 2.257447 898A 2.263156 899A 2.276397 900A 2.282336 901A 2.285300 902A 2.290652 903A 2.294731 904A 2.298564 905A 2.307463 906A 2.312896 907A 2.316380 908A 2.319216 909A 2.321012 910A 2.332177 911A 2.335159 912A 2.341614 913A 2.345730 914A 2.348140 915A 2.349898 916A 2.361357 917A 2.371504 918A 2.372671 919A 2.378434 920A 2.389909 921A 2.392201 922A 2.395338 923A 2.402492 924A 2.411825 925A 2.415208 926A 2.419007 927A 2.424219 928A 2.428323 929A 2.437958 930A 2.441847 931A 2.449703 932A 2.451530 933A 2.456505 934A 2.464462 935A 2.467724 936A 2.472928 937A 2.480216 938A 2.484394 939A 2.490154 940A 2.498959 941A 2.500646 942A 2.502937 943A 2.518830 944A 2.521348 945A 2.527698 946A 2.535122 947A 2.537662 948A 2.541073 949A 2.552083 950A 2.556928 951A 2.559598 952A 2.568002 953A 2.576313 954A 2.581938 955A 2.585403 956A 2.587279 957A 2.593985 958A 2.600393 959A 2.608955 960A 2.617270 961A 2.625226 962A 2.627143 963A 2.637534 964A 2.649049 965A 2.660728 966A 2.663561 967A 2.670339 968A 2.673612 969A 2.691694 970A 2.702297 971A 2.708907 972A 2.720127 973A 2.721741 974A 2.728080 975A 2.732750 976A 2.744098 977A 2.752209 978A 2.755025 979A 2.763732 980A 2.766092 981A 2.777755 982A 2.786168 983A 2.795241 984A 2.805577 985A 2.811706 986A 2.815307 987A 2.822868 988A 2.837450 989A 2.844529 990A 2.850351 991A 2.856934 992A 2.865337 993A 2.875183 994A 2.877067 995A 2.885415 996A 2.888518 997A 2.892253 998A 2.906102 999A 2.913346 1000A 2.917103 1001A 2.927723 1002A 2.938682 1003A 2.950760 1004A 2.959078 1005A 2.968058 1006A 2.977256 1007A 2.977939 1008A 2.991693 1009A 2.996823 1010A 3.002455 1011A 3.007674 1012A 3.008943 1013A 3.022638 1014A 3.035623 1015A 3.043848 1016A 3.046692 1017A 3.051806 1018A 3.054412 1019A 3.060262 1020A 3.072217 1021A 3.075013 1022A 3.085931 1023A 3.090060 1024A 3.096953 1025A 3.111936 1026A 3.126273 1027A 3.129918 1028A 3.135023 1029A 3.139513 1030A 3.144353 1031A 3.153479 1032A 3.163366 1033A 3.169495 1034A 3.176064 1035A 3.183639 1036A 3.185664 1037A 3.197859 1038A 3.201901 1039A 3.206295 1040A 3.214688 1041A 3.225192 1042A 3.229779 1043A 3.231722 1044A 3.241714 1045A 3.247510 1046A 3.252965 1047A 3.257625 1048A 3.267017 1049A 3.267958 1050A 3.284919 1051A 3.288072 1052A 3.295450 1053A 3.298634 1054A 3.304867 1055A 3.308832 1056A 3.313327 1057A 3.322509 1058A 3.331316 1059A 3.337835 1060A 3.341143 1061A 3.347932 1062A 3.351958 1063A 3.358786 1064A 3.361380 1065A 3.366155 1066A 3.374829 1067A 3.376989 1068A 3.386795 1069A 3.391711 1070A 3.405981 1071A 3.416591 1072A 3.418512 1073A 3.428933 1074A 3.431873 1075A 3.435537 1076A 3.440805 1077A 3.451422 1078A 3.453316 1079A 3.462830 1080A 3.463946 1081A 3.473053 1082A 3.477975 1083A 3.479606 1084A 3.487022 1085A 3.488633 1086A 3.495240 1087A 3.504555 1088A 3.508749 1089A 3.512756 1090A 3.516955 1091A 3.525852 1092A 3.530149 1093A 3.531912 1094A 3.537511 1095A 3.543960 1096A 3.550925 1097A 3.555177 1098A 3.569715 1099A 3.575411 1100A 3.577132 1101A 3.583266 1102A 3.600001 1103A 3.602105 1104A 3.606903 1105A 3.613602 1106A 3.617488 1107A 3.629385 1108A 3.636792 1109A 3.638586 1110A 3.649440 1111A 3.652388 1112A 3.655321 1113A 3.665595 1114A 3.672452 1115A 3.684107 1116A 3.688840 1117A 3.700224 1118A 3.702674 1119A 3.705848 1120A 3.711939 1121A 3.731964 1122A 3.734523 1123A 3.738320 1124A 3.747957 1125A 3.753272 1126A 3.761274 1127A 3.775188 1128A 3.778934 1129A 3.786352 1130A 3.790467 1131A 3.799592 1132A 3.808584 1133A 3.811674 1134A 3.813965 1135A 3.822902 1136A 3.832866 1137A 3.835715 1138A 3.844585 1139A 3.853773 1140A 3.857720 1141A 3.865428 1142A 3.872322 1143A 3.885550 1144A 3.890665 1145A 3.897948 1146A 3.905518 1147A 3.911267 1148A 3.918459 1149A 3.929448 1150A 3.932579 1151A 3.944816 1152A 3.949802 1153A 3.953356 1154A 3.961726 1155A 3.964644 1156A 3.966357 1157A 3.974886 1158A 3.982165 1159A 3.984928 1160A 3.990193 1161A 3.998761 1162A 4.006383 1163A 4.009003 1164A 4.015494 1165A 4.021327 1166A 4.027421 1167A 4.035210 1168A 4.041254 1169A 4.052593 1170A 4.053879 1171A 4.059690 1172A 4.067684 1173A 4.071733 1174A 4.078988 1175A 4.084199 1176A 4.088254 1177A 4.094383 1178A 4.099028 1179A 4.102448 1180A 4.109446 1181A 4.114819 1182A 4.120704 1183A 4.128655 1184A 4.130902 1185A 4.133007 1186A 4.140388 1187A 4.148797 1188A 4.151844 1189A 4.155865 1190A 4.159127 1191A 4.168319 1192A 4.171831 1193A 4.174949 1194A 4.184101 1195A 4.188247 1196A 4.194511 1197A 4.199940 1198A 4.203562 1199A 4.209209 1200A 4.215858 1201A 4.223624 1202A 4.224577 1203A 4.237851 1204A 4.240414 1205A 4.242393 1206A 4.245001 1207A 4.253705 1208A 4.257555 1209A 4.264465 1210A 4.277580 1211A 4.280010 1212A 4.282022 1213A 4.288608 1214A 4.289862 1215A 4.298923 1216A 4.299401 1217A 4.310908 1218A 4.314583 1219A 4.322374 1220A 4.331364 1221A 4.336769 1222A 4.341183 1223A 4.346103 1224A 4.351250 1225A 4.356502 1226A 4.360657 1227A 4.364815 1228A 4.372115 1229A 4.374600 1230A 4.381372 1231A 4.384229 1232A 4.392062 1233A 4.398037 1234A 4.405029 1235A 4.409929 1236A 4.411318 1237A 4.416744 1238A 4.424129 1239A 4.429175 1240A 4.433897 1241A 4.440735 1242A 4.445034 1243A 4.446575 1244A 4.459538 1245A 4.461641 1246A 4.464698 1247A 4.465809 1248A 4.472118 1249A 4.481603 1250A 4.482629 1251A 4.487912 1252A 4.491786 1253A 4.501227 1254A 4.509075 1255A 4.516637 1256A 4.519639 1257A 4.525005 1258A 4.526075 1259A 4.531330 1260A 4.532589 1261A 4.545384 1262A 4.548280 1263A 4.556947 1264A 4.564493 1265A 4.571488 1266A 4.578706 1267A 4.581945 1268A 4.588069 1269A 4.589635 1270A 4.601625 1271A 4.605667 1272A 4.609632 1273A 4.616388 1274A 4.622843 1275A 4.631815 1276A 4.636221 1277A 4.639605 1278A 4.645113 1279A 4.649175 1280A 4.655733 1281A 4.658085 1282A 4.659342 1283A 4.670704 1284A 4.675453 1285A 4.677657 1286A 4.679837 1287A 4.687844 1288A 4.691490 1289A 4.698000 1290A 4.700900 1291A 4.709195 1292A 4.712542 1293A 4.715879 1294A 4.722621 1295A 4.736877 1296A 4.743390 1297A 4.745495 1298A 4.755240 1299A 4.757742 1300A 4.758808 1301A 4.762287 1302A 4.768407 1303A 4.771881 1304A 4.776734 1305A 4.778642 1306A 4.782231 1307A 4.785867 1308A 4.800223 1309A 4.801834 1310A 4.805463 1311A 4.808489 1312A 4.811971 1313A 4.819428 1314A 4.823467 1315A 4.827846 1316A 4.837115 1317A 4.839439 1318A 4.844912 1319A 4.851280 1320A 4.855901 1321A 4.863521 1322A 4.869225 1323A 4.876916 1324A 4.879459 1325A 4.885214 1326A 4.887561 1327A 4.887997 1328A 4.890679 1329A 4.896427 1330A 4.902082 1331A 4.903667 1332A 4.914178 1333A 4.917738 1334A 4.922768 1335A 4.930132 1336A 4.934545 1337A 4.937420 1338A 4.940130 1339A 4.944276 1340A 4.956545 1341A 4.957707 1342A 4.960673 1343A 4.966058 1344A 4.973651 1345A 4.980338 1346A 4.982816 1347A 4.991659 1348A 4.998745 1349A 5.001963 1350A 5.006080 1351A 5.008498 1352A 5.023168 1353A 5.029094 1354A 5.037433 1355A 5.041535 1356A 5.052445 1357A 5.055789 1358A 5.060433 1359A 5.061840 1360A 5.070789 1361A 5.073380 1362A 5.081147 1363A 5.082717 1364A 5.091529 1365A 5.095647 1366A 5.102981 1367A 5.106704 1368A 5.111435 1369A 5.122053 1370A 5.123382 1371A 5.126244 1372A 5.139338 1373A 5.142483 1374A 5.152574 1375A 5.154894 1376A 5.160675 1377A 5.165979 1378A 5.170956 1379A 5.181996 1380A 5.188304 1381A 5.190064 1382A 5.205444 1383A 5.210211 1384A 5.215329 1385A 5.221273 1386A 5.228284 1387A 5.237116 1388A 5.244527 1389A 5.246863 1390A 5.253015 1391A 5.258350 1392A 5.263770 1393A 5.266594 1394A 5.273835 1395A 5.282839 1396A 5.295768 1397A 5.300529 1398A 5.303894 1399A 5.311516 1400A 5.315429 1401A 5.325575 1402A 5.328462 1403A 5.332276 1404A 5.335613 1405A 5.341303 1406A 5.349184 1407A 5.361431 1408A 5.361594 1409A 5.368512 1410A 5.375367 1411A 5.379212 1412A 5.392529 1413A 5.394779 1414A 5.404126 1415A 5.409793 1416A 5.410982 1417A 5.414145 1418A 5.423310 1419A 5.426803 1420A 5.431830 1421A 5.438388 1422A 5.441158 1423A 5.450274 1424A 5.455835 1425A 5.462180 1426A 5.470666 1427A 5.474927 1428A 5.487079 1429A 5.492353 1430A 5.506257 1431A 5.512294 1432A 5.516084 1433A 5.525511 1434A 5.535457 1435A 5.541031 1436A 5.550423 1437A 5.558067 1438A 5.559661 1439A 5.567015 1440A 5.572244 1441A 5.579788 1442A 5.582728 1443A 5.593399 1444A 5.600111 1445A 5.605820 1446A 5.611821 1447A 5.615729 1448A 5.620837 1449A 5.628084 1450A 5.636488 1451A 5.645960 1452A 5.659008 1453A 5.661564 1454A 5.666037 1455A 5.670083 1456A 5.678629 1457A 5.692649 1458A 5.695279 1459A 5.700002 1460A 5.701277 1461A 5.713721 1462A 5.719882 1463A 5.724102 1464A 5.740132 1465A 5.744581 1466A 5.749851 1467A 5.756701 1468A 5.760874 1469A 5.773967 1470A 5.790565 1471A 5.803740 1472A 5.807756 1473A 5.815924 1474A 5.830760 1475A 5.832466 1476A 5.839962 1477A 5.848800 1478A 5.857905 1479A 5.859077 1480A 5.879963 1481A 5.882054 1482A 5.890923 1483A 5.897854 1484A 5.919050 1485A 5.922182 1486A 5.938503 1487A 5.945508 1488A 5.953899 1489A 5.966173 1490A 5.984811 1491A 5.989308 1492A 6.003431 1493A 6.015089 1494A 6.020958 1495A 6.043859 1496A 6.050115 1497A 6.055817 1498A 6.068372 1499A 6.077164 1500A 6.092316 1501A 6.100003 1502A 6.112530 1503A 6.118895 1504A 6.135150 1505A 6.142628 1506A 6.152545 1507A 6.166644 1508A 6.176769 1509A 6.198753 1510A 6.213313 1511A 6.231344 1512A 6.236611 1513A 6.251494 1514A 6.261521 1515A 6.276197 1516A 6.291405 1517A 6.315921 1518A 6.334435 1519A 6.350365 1520A 6.353148 1521A 6.356503 1522A 6.376574 1523A 6.394525 1524A 6.417574 1525A 6.424800 1526A 6.449409 1527A 6.466975 1528A 6.474694 1529A 6.496629 1530A 6.510456 1531A 6.521828 1532A 6.546583 1533A 6.548813 1534A 6.561192 1535A 6.567706 1536A 6.595605 1537A 6.607987 1538A 6.625535 1539A 6.635789 1540A 6.645143 1541A 6.660314 1542A 6.676892 1543A 6.696231 1544A 6.708403 1545A 6.718089 1546A 6.739607 1547A 6.747704 1548A 6.756715 1549A 6.780270 1550A 6.798915 1551A 6.804595 1552A 6.827424 1553A 6.840225 1554A 6.872571 1555A 6.885220 1556A 6.899491 1557A 6.914223 1558A 6.940276 1559A 6.968726 1560A 6.982791 1561A 6.998571 1562A 7.013308 1563A 7.019796 1564A 7.072392 1565A 7.090698 1566A 7.121071 1567A 7.143448 1568A 7.159798 1569A 7.223263 1570A 7.249601 1571A 7.298817 1572A 7.335276 1573A 7.348652 1574A 7.409788 1575A 7.465969 1576A 7.483707 1577A 7.553677 1578A 7.572421 1579A 7.600112 1580A 7.620853 1581A 7.649113 1582A 7.664100 1583A 7.673925 1584A 7.704023 1585A 7.720110 1586A 7.724851 1587A 7.731690 1588A 7.777009 1589A 7.806598 1590A 7.821215 1591A 7.835212 1592A 7.890102 1593A 7.909357 1594A 7.968195 1595A 8.002792 1596A 8.020510 1597A 8.090561 1598A 8.110061 1599A 8.153912 1600A 8.200669 1601A 8.222105 1602A 8.278813 1603A 8.300145 1604A 8.340920 1605A 8.361422 1606A 8.400104 1607A 8.431458 1608A 8.447023 1609A 8.513930 1610A 8.551707 1611A 8.622017 1612A 8.797838 1613A 8.913738 1614A 9.064123 1615A 9.108120 1616A 9.154645 1617A 9.178224 1618A 9.588438 1619A 9.750587 1620A 9.778236 1621A 9.928097 1622A 10.409900 1623A 10.468776 1624A 10.523078 1625A 10.577140 1626A 10.673337 1627A 10.781034 1628A 10.876016 1629A 11.640433 1630A 11.876161 1631A 12.073310 1632A 12.115177 1633A 12.178738 1634A 12.316772 1635A 12.834141 1636A 12.983078 1637A 13.659201 1638A 13.779746 1639A 14.253027 1640A 16.624142 1641A 17.582865 1642A 17.652057 1643A 18.011793 1644A 18.163591 1645A 18.793703 1646A 19.381464 1647A 20.396273 1648A 21.786434 1649A 23.909646 1650A 54.043194 1651A 54.426542 1652A 54.762375 1653A 55.056021 1654A 55.662585 1655A 56.023537 1656A 57.257215 1657A 60.634520 1658A 64.269208 1659A 65.447200 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -422.76943341704748 => Energetics <= Nuclear Repulsion Energy = 545.9317710271684518 One-Electron Energy = -1639.1231449157819497 Two-Electron Energy = 717.5974189514695354 DFT Exchange-Correlation Energy = -47.1754784799035036 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -422.7694334170474804 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 185.1439149 -186.1814030 -1.0374881 Dipole Y : -65.1020804 65.9781281 0.8760477 Dipole Z : 349.1370595 -352.5483430 -3.4112835 Magnitude : 3.6716068 ------------------------------------------------------------------------------------ *** tstop() called on cpn3221 at Mon Jan 26 13:13:37 2026 Module time: user time = 12064.66 seconds = 201.08 minutes system time = 212.14 seconds = 3.54 minutes total time = 275 seconds = 4.58 minutes Total time: user time = 46596.15 seconds = 776.60 minutes system time = 939.60 seconds = 15.66 minutes total time = 1088 seconds = 18.13 minutes => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on cpn3221 *** at Mon Jan 26 13:13:37 2026 => Loading Basis Set <= Name: ANONYMOUSF3AA6F0A Role: ORBITAL Keyword: BASIS atoms 1-3, 9, 12, 15, 19, 22, 26-28, 34, 37, 40, 44, 47 entry C line 239 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 4, 8, 29, 33 entry N line 285 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25, 30-32, 35-36, 38-39, 41-43, 45-46, 48-50 entry H line 40 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz.gbs atoms 51 entry RN line 34 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/mb-set.gbs --------------------------------------------------------- SAPT(DFT): DFT Monomer B --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RKS Reference 48 Threads, 238418 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 1, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) 0.904636944279 -0.339816174373 -1.873644324339 12.000000000000 Gh(C) -0.265361225721 -0.959817014373 -2.173639744339 12.000000000000 Gh(C) -0.695361525721 0.980183515627 -1.243643254339 12.000000000000 Gh(N) 0.584637254279 0.870184815627 -1.343645544339 14.003074004430 Gh(H) 1.854633894279 -0.829815944373 -1.943644014339 1.007825032230 Gh(H) -0.345363055721 -1.949816784373 -2.573645084339 1.007825032230 Gh(H) -1.275363355721 1.920184055627 -0.993647064339 1.007825032230 Gh(N) -1.215365805721 -0.119818774373 -1.763643704339 14.003074004430 Gh(C) -2.585360915721 -0.529816714373 -1.973642794339 12.000000000000 Gh(H) -2.545360005721 -1.639817324373 -1.983644934339 1.007825032230 Gh(H) -3.165362745721 -0.129817094373 -1.113642184339 1.007825032230 Gh(C) -3.135363975721 -0.169816104373 -3.333643404339 12.000000000000 Gh(H) -2.595363055721 -0.729815564373 -4.143640964339 1.007825032230 Gh(H) -4.155360615721 -0.589816174373 -3.413641424339 1.007825032230 Gh(C) 1.554638474279 1.880183135627 -0.913641424339 12.000000000000 Gh(H) 1.644634804279 2.710184965627 -1.683641874339 1.007825032230 Gh(H) 1.324635114279 2.430184285627 0.086354765661 1.007825032230 Gh(H) 2.574635114279 1.430184285627 -0.903643094339 1.007825032230 Gh(C) -3.255366715721 1.230183515627 -3.773645844339 12.000000000000 Gh(H) -2.185367025721 1.570183675627 -3.783644164339 1.007825032230 Gh(H) -3.855365195721 1.850182445627 -3.023642034339 1.007825032230 Gh(C) -3.975360305721 1.230183515627 -5.163645234339 12.000000000000 Gh(H) -3.645366105721 0.390183365627 -5.773642034339 1.007825032230 Gh(H) -5.065364275721 1.120182905627 -5.083643404339 1.007825032230 Gh(H) -3.955363665721 2.180182375627 -5.783640354339 1.007825032230 C -0.035365495721 -1.549817164373 1.086354765661 12.000000000000 C 1.264637554279 -1.299815264373 1.416356595661 12.000000000000 C 0.004635414279 -0.979817474373 3.166356595661 12.000000000000 N -0.815364275721 -1.269816484373 2.166356595661 14.003074004430 H -0.385363975721 -1.929818234373 0.066358125661 1.007825032230 H 2.164631454279 -1.399815644373 0.816358125661 1.007825032230 H -0.265361225721 -0.659815874373 4.146359955661 1.007825032230 N 1.274639694279 -0.979817474373 2.786359345661 14.003074004430 C 2.514637554279 -0.829815944373 3.596356905661 12.000000000000 H 2.234638774279 -0.489817704373 4.626355675661 1.007825032230 H 3.094639384279 -1.739817704373 3.696355375661 1.007825032230 C 3.504635414279 0.200182835627 3.066358125661 12.000000000000 H 4.174641214279 0.510184205627 3.906354455661 1.007825032230 H 4.264637554279 -0.339816174373 2.386357815661 1.007825032230 C -2.245364585721 -1.639817324373 2.196355375661 12.000000000000 H -2.695369155721 -1.619816864373 1.206357515661 1.007825032230 H -2.285365495721 -2.739815794373 2.416356595661 1.007825032230 H -2.925364885721 -1.149817554373 2.936353235661 1.007825032230 C 2.924641214279 1.440182605627 2.526357205661 12.000000000000 H 2.394634804279 2.040182985627 3.336354765661 1.007825032230 H 2.204632364279 1.160181915627 1.726357965661 1.007825032230 C 3.824635114279 2.320183675627 1.756352935661 12.000000000000 H 4.714634504279 2.620182905627 2.346356905661 1.007825032230 H 4.124638164279 1.860184585627 0.796357665661 1.007825032230 H 3.334644874279 3.270184435627 1.576360255661 1.007825032230 Gh(RN) 0.000005304279 0.000010115627 -0.000021714339 222.017578200000 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b DF_BASIS_SCF ANONYMOUS10B4B062 f98b99ddbf16b3259d01a71cc0585a7837fb9cfc H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b DF_BASIS_SCF ANONYMOUS10B4B062 f98b99ddbf16b3259d01a71cc0585a7837fb9cfc C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b DF_BASIS_SCF ANONYMOUS10B4B062 f98b99ddbf16b3259d01a71cc0585a7837fb9cfc H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b N BASIS ANONYMOUSF3AA6F0A 4a138daba5c76ae140774a55dd4d5cb17416dd2b DF_BASIS_SCF ANONYMOUS10B4B062 f98b99ddbf16b3259d01a71cc0585a7837fb9cfc C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b C BASIS ANONYMOUSF3AA6F0A 7f32bb20ed2c8176cc3dc7946974bf11ada95196 DF_BASIS_SCF ANONYMOUS10B4B062 3778bb4aee9110eddfe4bfd57dce6263a979efa0 H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b H BASIS ANONYMOUSF3AA6F0A 16dc76228e7c6319acf88fef7de1547deaff497e DF_BASIS_SCF ANONYMOUS10B4B062 7b450e94f58ccf21c779522aa88574923ea8795b RN BASIS ANONYMOUSF3AA6F0A 669a0deb9aa7766e604a77f7ce41d558d1aac249 DF_BASIS_SCF ANONYMOUS10B4B062 39a84d97f383973104cc075bbf168e8d5e112bf0 Running in c1 symmetry. Rotational constants: A = 0.01787 B = 0.00553 C = 0.00462 [cm^-1] Rotational constants: A = 535.63987 B = 165.93071 C = 138.37233 [MHz] Nuclear repulsion = 542.894644670349749 Charge = 1 Multiplicity = 1 Electrons = 76 Nalpha = 38 Nbeta = 38 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== -AO BASIS SET INFORMATION: Name = ANONYMOUSF3AA6F0A Blend = AUG-CC-PVTZ + MB-SET Total number of shells = 565 Number of primitives = 945 Number of AO = 1908 Number of SO = 1659 Maximum AM = 3 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 19s 6p 3d 2f // 5s 4p 3d 2f 2 C 19s 6p 3d 2f // 5s 4p 3d 2f 3 C 19s 6p 3d 2f // 5s 4p 3d 2f 4 N 19s 6p 3d 2f // 5s 4p 3d 2f 5 H 6s 3p 2d // 4s 3p 2d 6 H 6s 3p 2d // 4s 3p 2d 7 H 6s 3p 2d // 4s 3p 2d 8 N 19s 6p 3d 2f // 5s 4p 3d 2f 9 C 19s 6p 3d 2f // 5s 4p 3d 2f 10 H 6s 3p 2d // 4s 3p 2d 11 H 6s 3p 2d // 4s 3p 2d 12 C 19s 6p 3d 2f // 5s 4p 3d 2f 13 H 6s 3p 2d // 4s 3p 2d 14 H 6s 3p 2d // 4s 3p 2d 15 C 19s 6p 3d 2f // 5s 4p 3d 2f 16 H 6s 3p 2d // 4s 3p 2d 17 H 6s 3p 2d // 4s 3p 2d 18 H 6s 3p 2d // 4s 3p 2d 19 C 19s 6p 3d 2f // 5s 4p 3d 2f 20 H 6s 3p 2d // 4s 3p 2d 21 H 6s 3p 2d // 4s 3p 2d 22 C 19s 6p 3d 2f // 5s 4p 3d 2f 23 H 6s 3p 2d // 4s 3p 2d 24 H 6s 3p 2d // 4s 3p 2d 25 H 6s 3p 2d // 4s 3p 2d 26 C 19s 6p 3d 2f // 5s 4p 3d 2f 27 C 19s 6p 3d 2f // 5s 4p 3d 2f 28 C 19s 6p 3d 2f // 5s 4p 3d 2f 29 N 19s 6p 3d 2f // 5s 4p 3d 2f 30 H 6s 3p 2d // 4s 3p 2d 31 H 6s 3p 2d // 4s 3p 2d 32 H 6s 3p 2d // 4s 3p 2d 33 N 19s 6p 3d 2f // 5s 4p 3d 2f 34 C 19s 6p 3d 2f // 5s 4p 3d 2f 35 H 6s 3p 2d // 4s 3p 2d 36 H 6s 3p 2d // 4s 3p 2d 37 C 19s 6p 3d 2f // 5s 4p 3d 2f 38 H 6s 3p 2d // 4s 3p 2d 39 H 6s 3p 2d // 4s 3p 2d 40 C 19s 6p 3d 2f // 5s 4p 3d 2f 41 H 6s 3p 2d // 4s 3p 2d 42 H 6s 3p 2d // 4s 3p 2d 43 H 6s 3p 2d // 4s 3p 2d 44 C 19s 6p 3d 2f // 5s 4p 3d 2f 45 H 6s 3p 2d // 4s 3p 2d 46 H 6s 3p 2d // 4s 3p 2d 47 C 19s 6p 3d 2f // 5s 4p 3d 2f 48 H 6s 3p 2d // 4s 3p 2d 49 H 6s 3p 2d // 4s 3p 2d 50 H 6s 3p 2d // 4s 3p 2d 51 RN 5s 5p 3d 2f // 5s 5p 3d 2f ==> AO Basis Functions <== [ ANONYMOUSF3AA6F0A ] spherical **** C 1 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 2 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 3 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** N 4 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** H 5 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 6 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 7 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** N 8 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** C 9 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 10 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 11 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 12 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 13 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 14 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 15 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 16 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 17 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 18 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 19 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 20 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 21 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 22 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 23 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 24 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 25 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 26 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 27 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** C 28 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** N 29 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** H 30 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 31 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 32 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** N 33 S 8 1.00 11420.00000000 0.00052300 1712.00000000 0.00404500 389.30000000 0.02077500 110.00000000 0.08072700 35.57000000 0.23307400 12.54000000 0.43350100 4.64400000 0.34747200 0.51180000 -0.00850800 S 8 1.00 11420.00000000 -0.00011500 1712.00000000 -0.00089500 389.30000000 -0.00462400 110.00000000 -0.01852800 35.57000000 -0.05733900 12.54000000 -0.13207600 4.64400000 -0.17251000 0.51180000 0.59994400 S 1 1.00 1.29300000 1.00000000 S 1 1.00 0.17870000 1.00000000 P 3 1.00 26.63000000 0.01467000 5.94800000 0.09176400 1.74200000 0.29868300 P 1 1.00 0.55500000 1.00000000 P 1 1.00 0.17250000 1.00000000 D 1 1.00 1.65400000 1.00000000 D 1 1.00 0.46900000 1.00000000 F 1 1.00 1.09300000 1.00000000 S 1 1.00 0.05760000 1.00000000 P 1 1.00 0.04910000 1.00000000 D 1 1.00 0.15100000 1.00000000 F 1 1.00 0.36400000 1.00000000 **** C 34 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 35 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 36 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 37 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 38 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 39 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 40 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 41 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 42 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 43 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 44 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 45 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 46 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** C 47 S 8 1.00 8236.00000000 0.00053100 1235.00000000 0.00410800 280.80000000 0.02108700 79.27000000 0.08185300 25.59000000 0.23481700 8.99700000 0.43440100 3.31900000 0.34612900 0.36430000 -0.00898300 S 8 1.00 8236.00000000 -0.00011300 1235.00000000 -0.00087800 280.80000000 -0.00454000 79.27000000 -0.01813300 25.59000000 -0.05576000 8.99700000 -0.12689500 3.31900000 -0.17035200 0.36430000 0.59868400 S 1 1.00 0.90590000 1.00000000 S 1 1.00 0.12850000 1.00000000 P 3 1.00 18.71000000 0.01403100 4.13300000 0.08686600 1.20000000 0.29021600 P 1 1.00 0.38270000 1.00000000 P 1 1.00 0.12090000 1.00000000 D 1 1.00 1.09700000 1.00000000 D 1 1.00 0.31800000 1.00000000 F 1 1.00 0.76100000 1.00000000 S 1 1.00 0.04402000 1.00000000 P 1 1.00 0.03569000 1.00000000 D 1 1.00 0.10000000 1.00000000 F 1 1.00 0.26800000 1.00000000 **** H 48 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 49 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** H 50 S 3 1.00 33.87000000 0.00606800 5.09500000 0.04530800 1.15900000 0.20282200 S 1 1.00 0.32580000 1.00000000 S 1 1.00 0.10270000 1.00000000 P 1 1.00 1.40700000 1.00000000 P 1 1.00 0.38800000 1.00000000 D 1 1.00 1.05700000 1.00000000 S 1 1.00 0.02526000 1.00000000 P 1 1.00 0.10200000 1.00000000 D 1 1.00 0.24700000 1.00000000 **** RN 51 S 1 1.00 3.12500000 1.00000000 S 1 1.00 1.25000000 1.00000000 S 1 1.00 0.50000000 1.00000000 S 1 1.00 0.20000000 1.00000000 S 1 1.00 0.08000000 1.00000000 P 1 1.00 3.12500000 1.00000000 P 1 1.00 1.25000000 1.00000000 P 1 1.00 0.50000000 1.00000000 P 1 1.00 0.20000000 1.00000000 P 1 1.00 0.08000000 1.00000000 D 1 1.00 0.75000000 1.00000000 D 1 1.00 0.30000000 1.00000000 D 1 1.00 0.12000000 1.00000000 F 1 1.00 0.47434165 1.00000000 F 1 1.00 0.18973666 1.00000000 **** ==> DFT Potential <== => LibXC <= Version 7.0.0 S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) (10.1016/j.softx.2017.11.002) => Composite Functional: PBE0 <= PBE0 Hyb-GGA Exchange-Correlation Functional C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) Deriv = 1 GGA = TRUE Meta = FALSE Exchange Hybrid = TRUE MP2 Hybrid = FALSE => Exchange Functionals <= 0.7500 Perdew, Burke & Ernzerhof => Exact (HF) Exchange <= 0.2500 HF => Correlation Functionals <= 1.0000 Perdew, Burke & Ernzerhof => LibXC Density Thresholds <== XC_HYB_GGA_XC_PBEH: 1.00E-15 => Asymptotic Correction <= X Functional = XC_GGA_X_LB C Functional = XC_LDA_C_VWN Bulk Shift = 0.060731 GRAC Alpha = 0.500000 GRAC Beta = 40.000000 => XC_HYB_GGA_XC_PBEH Functional <= PBEH (PBE0) C. Adamo and V. Barone., J. Chem. Phys. 110, 6158 (1999) (10.1063/1.478522) M. Ernzerhof and G. E. Scuseria., J. Chem. Phys. 110, 5029 (1999) (10.1063/1.478401) GGA = TRUE Meta = FALSE LRC = FALSE Alpha = 1.000000E+00 Omega = 0.000000E+00 > Parameters < => XC_GGA_X_LB Functional <= van Leeuwen & Baerends R. van Leeuwen and E. J. Baerends., Phys. Rev. A 49, 2421 (1994) (10.1103/PhysRevA.49.2421) GGA = TRUE Meta = FALSE LRC = FALSE Alpha = 7.500000E-01 Omega = 0.000000E+00 > Parameters < => XC_LDA_C_VWN Functional <= Vosko, Wilk & Nusair (VWN5) S. H. Vosko, L. Wilk, and M. Nusair., Can. J. Phys. 58, 1200 (1980) (10.1139/p80-159) GGA = FALSE Meta = FALSE LRC = FALSE Alpha = 1.000000E+00 Omega = 0.000000E+00 > Parameters < => Molecular Quadrature <= Radial Scheme = TREUTLER Pruning Scheme = NONE Nuclear Scheme = TREUTLER Blocking Scheme = OCTREE BS radius alpha = 1 Pruning alpha = 1 Radial Points = 75 Spherical Points = 302 Total Points = 1042270 Total Blocks = 7160 Max Points = 256 Max Functions = 1247 Weights Tolerance = 1.00E-15 > Grid Details < Atom: 0, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 1, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 2, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 3, Nrad = 75, Alpha = 1.228E+00: Node: 0, R = 2.083E+01, WR = 2.334E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.709E+01, WR = 7.886E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.490E+01, WR = 4.012E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.334E+01, WR = 2.423E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.212E+01, WR = 1.608E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.112E+01, WR = 1.134E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.027E+01, WR = 8.328E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 9.532E+00, WR = 6.303E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 8.877E+00, WR = 4.878E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.289E+00, WR = 3.840E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 7.755E+00, WR = 3.064E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.267E+00, WR = 2.471E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 6.817E+00, WR = 2.010E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.401E+00, WR = 1.645E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.013E+00, WR = 1.354E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 5.650E+00, WR = 1.119E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.311E+00, WR = 9.281E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 4.992E+00, WR = 7.714E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 4.691E+00, WR = 6.423E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.407E+00, WR = 5.355E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.139E+00, WR = 4.467E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 3.886E+00, WR = 3.726E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.646E+00, WR = 3.107E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.418E+00, WR = 2.590E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.202E+00, WR = 2.156E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 2.997E+00, WR = 1.792E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 2.803E+00, WR = 1.487E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.618E+00, WR = 1.232E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.443E+00, WR = 1.018E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.277E+00, WR = 8.386E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.120E+00, WR = 6.890E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.970E+00, WR = 5.643E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.829E+00, WR = 4.605E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.695E+00, WR = 3.743E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.568E+00, WR = 3.031E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.448E+00, WR = 2.443E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.335E+00, WR = 1.959E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.228E+00, WR = 1.564E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.127E+00, WR = 1.241E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.033E+00, WR = 9.793E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 9.436E-01, WR = 7.679E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 8.601E-01, WR = 5.982E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 7.818E-01, WR = 4.626E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.086E-01, WR = 3.551E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.403E-01, WR = 2.703E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 5.767E-01, WR = 2.040E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.175E-01, WR = 1.525E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.627E-01, WR = 1.129E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.120E-01, WR = 8.265E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.653E-01, WR = 5.981E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.223E-01, WR = 4.274E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 2.830E-01, WR = 3.012E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.471E-01, WR = 2.092E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.144E-01, WR = 1.429E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.848E-01, WR = 9.593E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.582E-01, WR = 6.314E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.343E-01, WR = 4.068E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.130E-01, WR = 2.559E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 9.414E-02, WR = 1.567E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 7.757E-02, WR = 9.318E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.312E-02, WR = 5.356E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.063E-02, WR = 2.963E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 3.996E-02, WR = 1.568E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.094E-02, WR = 7.888E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.343E-02, WR = 3.736E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.727E-02, WR = 1.648E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.233E-02, WR = 6.665E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 8.462E-03, WR = 2.422E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.521E-03, WR = 7.688E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.372E-03, WR = 2.043E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.882E-03, WR = 4.262E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.214E-04, WR = 6.258E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.670E-04, WR = 5.274E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.003E-04, WR = 1.614E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.091E-05, WR = 4.159E-15, Nsphere = 302, Lsphere = 14 Atom: 4, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 5, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 6, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 7, Nrad = 75, Alpha = 1.228E+00: Node: 0, R = 2.083E+01, WR = 2.334E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.709E+01, WR = 7.886E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.490E+01, WR = 4.012E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.334E+01, WR = 2.423E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.212E+01, WR = 1.608E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.112E+01, WR = 1.134E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.027E+01, WR = 8.328E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 9.532E+00, WR = 6.303E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 8.877E+00, WR = 4.878E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.289E+00, WR = 3.840E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 7.755E+00, WR = 3.064E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.267E+00, WR = 2.471E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 6.817E+00, WR = 2.010E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.401E+00, WR = 1.645E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.013E+00, WR = 1.354E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 5.650E+00, WR = 1.119E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.311E+00, WR = 9.281E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 4.992E+00, WR = 7.714E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 4.691E+00, WR = 6.423E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.407E+00, WR = 5.355E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.139E+00, WR = 4.467E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 3.886E+00, WR = 3.726E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.646E+00, WR = 3.107E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.418E+00, WR = 2.590E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.202E+00, WR = 2.156E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 2.997E+00, WR = 1.792E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 2.803E+00, WR = 1.487E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.618E+00, WR = 1.232E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.443E+00, WR = 1.018E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.277E+00, WR = 8.386E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.120E+00, WR = 6.890E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.970E+00, WR = 5.643E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.829E+00, WR = 4.605E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.695E+00, WR = 3.743E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.568E+00, WR = 3.031E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.448E+00, WR = 2.443E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.335E+00, WR = 1.959E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.228E+00, WR = 1.564E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.127E+00, WR = 1.241E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.033E+00, WR = 9.793E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 9.436E-01, WR = 7.679E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 8.601E-01, WR = 5.982E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 7.818E-01, WR = 4.626E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.086E-01, WR = 3.551E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.403E-01, WR = 2.703E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 5.767E-01, WR = 2.040E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.175E-01, WR = 1.525E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.627E-01, WR = 1.129E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.120E-01, WR = 8.265E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.653E-01, WR = 5.981E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.223E-01, WR = 4.274E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 2.830E-01, WR = 3.012E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.471E-01, WR = 2.092E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.144E-01, WR = 1.429E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.848E-01, WR = 9.593E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.582E-01, WR = 6.314E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.343E-01, WR = 4.068E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.130E-01, WR = 2.559E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 9.414E-02, WR = 1.567E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 7.757E-02, WR = 9.318E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.312E-02, WR = 5.356E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.063E-02, WR = 2.963E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 3.996E-02, WR = 1.568E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.094E-02, WR = 7.888E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.343E-02, WR = 3.736E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.727E-02, WR = 1.648E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.233E-02, WR = 6.665E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 8.462E-03, WR = 2.422E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.521E-03, WR = 7.688E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.372E-03, WR = 2.043E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.882E-03, WR = 4.262E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.214E-04, WR = 6.258E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.670E-04, WR = 5.274E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.003E-04, WR = 1.614E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.091E-05, WR = 4.159E-15, Nsphere = 302, Lsphere = 14 Atom: 8, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 9, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 10, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 11, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 12, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 13, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 14, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 15, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 16, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 17, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 18, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 19, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 20, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 21, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 22, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 23, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 24, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 25, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 26, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 27, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 28, Nrad = 75, Alpha = 1.228E+00: Node: 0, R = 2.083E+01, WR = 2.334E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.709E+01, WR = 7.886E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.490E+01, WR = 4.012E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.334E+01, WR = 2.423E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.212E+01, WR = 1.608E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.112E+01, WR = 1.134E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.027E+01, WR = 8.328E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 9.532E+00, WR = 6.303E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 8.877E+00, WR = 4.878E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.289E+00, WR = 3.840E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 7.755E+00, WR = 3.064E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.267E+00, WR = 2.471E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 6.817E+00, WR = 2.010E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.401E+00, WR = 1.645E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.013E+00, WR = 1.354E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 5.650E+00, WR = 1.119E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.311E+00, WR = 9.281E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 4.992E+00, WR = 7.714E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 4.691E+00, WR = 6.423E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.407E+00, WR = 5.355E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.139E+00, WR = 4.467E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 3.886E+00, WR = 3.726E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.646E+00, WR = 3.107E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.418E+00, WR = 2.590E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.202E+00, WR = 2.156E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 2.997E+00, WR = 1.792E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 2.803E+00, WR = 1.487E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.618E+00, WR = 1.232E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.443E+00, WR = 1.018E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.277E+00, WR = 8.386E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.120E+00, WR = 6.890E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.970E+00, WR = 5.643E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.829E+00, WR = 4.605E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.695E+00, WR = 3.743E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.568E+00, WR = 3.031E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.448E+00, WR = 2.443E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.335E+00, WR = 1.959E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.228E+00, WR = 1.564E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.127E+00, WR = 1.241E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.033E+00, WR = 9.793E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 9.436E-01, WR = 7.679E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 8.601E-01, WR = 5.982E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 7.818E-01, WR = 4.626E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.086E-01, WR = 3.551E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.403E-01, WR = 2.703E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 5.767E-01, WR = 2.040E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.175E-01, WR = 1.525E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.627E-01, WR = 1.129E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.120E-01, WR = 8.265E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.653E-01, WR = 5.981E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.223E-01, WR = 4.274E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 2.830E-01, WR = 3.012E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.471E-01, WR = 2.092E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.144E-01, WR = 1.429E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.848E-01, WR = 9.593E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.582E-01, WR = 6.314E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.343E-01, WR = 4.068E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.130E-01, WR = 2.559E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 9.414E-02, WR = 1.567E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 7.757E-02, WR = 9.318E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.312E-02, WR = 5.356E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.063E-02, WR = 2.963E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 3.996E-02, WR = 1.568E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.094E-02, WR = 7.888E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.343E-02, WR = 3.736E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.727E-02, WR = 1.648E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.233E-02, WR = 6.665E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 8.462E-03, WR = 2.422E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.521E-03, WR = 7.688E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.372E-03, WR = 2.043E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.882E-03, WR = 4.262E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.214E-04, WR = 6.258E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.670E-04, WR = 5.274E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.003E-04, WR = 1.614E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.091E-05, WR = 4.159E-15, Nsphere = 302, Lsphere = 14 Atom: 29, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 30, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 31, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 32, Nrad = 75, Alpha = 1.228E+00: Node: 0, R = 2.083E+01, WR = 2.334E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.709E+01, WR = 7.886E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.490E+01, WR = 4.012E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.334E+01, WR = 2.423E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.212E+01, WR = 1.608E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.112E+01, WR = 1.134E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.027E+01, WR = 8.328E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 9.532E+00, WR = 6.303E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 8.877E+00, WR = 4.878E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.289E+00, WR = 3.840E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 7.755E+00, WR = 3.064E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.267E+00, WR = 2.471E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 6.817E+00, WR = 2.010E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.401E+00, WR = 1.645E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.013E+00, WR = 1.354E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 5.650E+00, WR = 1.119E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.311E+00, WR = 9.281E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 4.992E+00, WR = 7.714E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 4.691E+00, WR = 6.423E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.407E+00, WR = 5.355E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.139E+00, WR = 4.467E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 3.886E+00, WR = 3.726E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.646E+00, WR = 3.107E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.418E+00, WR = 2.590E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.202E+00, WR = 2.156E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 2.997E+00, WR = 1.792E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 2.803E+00, WR = 1.487E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.618E+00, WR = 1.232E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.443E+00, WR = 1.018E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.277E+00, WR = 8.386E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.120E+00, WR = 6.890E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.970E+00, WR = 5.643E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.829E+00, WR = 4.605E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.695E+00, WR = 3.743E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.568E+00, WR = 3.031E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.448E+00, WR = 2.443E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.335E+00, WR = 1.959E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.228E+00, WR = 1.564E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.127E+00, WR = 1.241E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.033E+00, WR = 9.793E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 9.436E-01, WR = 7.679E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 8.601E-01, WR = 5.982E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 7.818E-01, WR = 4.626E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.086E-01, WR = 3.551E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.403E-01, WR = 2.703E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 5.767E-01, WR = 2.040E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.175E-01, WR = 1.525E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.627E-01, WR = 1.129E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.120E-01, WR = 8.265E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.653E-01, WR = 5.981E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.223E-01, WR = 4.274E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 2.830E-01, WR = 3.012E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.471E-01, WR = 2.092E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.144E-01, WR = 1.429E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.848E-01, WR = 9.593E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.582E-01, WR = 6.314E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.343E-01, WR = 4.068E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.130E-01, WR = 2.559E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 9.414E-02, WR = 1.567E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 7.757E-02, WR = 9.318E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.312E-02, WR = 5.356E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.063E-02, WR = 2.963E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 3.996E-02, WR = 1.568E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.094E-02, WR = 7.888E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.343E-02, WR = 3.736E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.727E-02, WR = 1.648E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.233E-02, WR = 6.665E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 8.462E-03, WR = 2.422E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.521E-03, WR = 7.688E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.372E-03, WR = 2.043E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.882E-03, WR = 4.262E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.214E-04, WR = 6.258E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.670E-04, WR = 5.274E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.003E-04, WR = 1.614E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.091E-05, WR = 4.159E-15, Nsphere = 302, Lsphere = 14 Atom: 33, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 34, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 35, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 36, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 37, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 38, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 39, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 40, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 41, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 42, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 43, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 44, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 45, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 46, Nrad = 75, Alpha = 1.323E+00: Node: 0, R = 2.244E+01, WR = 2.918E+03, Nsphere = 302, Lsphere = 14 Node: 1, R = 1.842E+01, WR = 9.861E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 1.605E+01, WR = 5.017E+02, Nsphere = 302, Lsphere = 14 Node: 3, R = 1.437E+01, WR = 3.030E+02, Nsphere = 302, Lsphere = 14 Node: 4, R = 1.306E+01, WR = 2.011E+02, Nsphere = 302, Lsphere = 14 Node: 5, R = 1.198E+01, WR = 1.418E+02, Nsphere = 302, Lsphere = 14 Node: 6, R = 1.107E+01, WR = 1.041E+02, Nsphere = 302, Lsphere = 14 Node: 7, R = 1.027E+01, WR = 7.882E+01, Nsphere = 302, Lsphere = 14 Node: 8, R = 9.563E+00, WR = 6.100E+01, Nsphere = 302, Lsphere = 14 Node: 9, R = 8.930E+00, WR = 4.802E+01, Nsphere = 302, Lsphere = 14 Node: 10, R = 8.355E+00, WR = 3.832E+01, Nsphere = 302, Lsphere = 14 Node: 11, R = 7.829E+00, WR = 3.090E+01, Nsphere = 302, Lsphere = 14 Node: 12, R = 7.345E+00, WR = 2.513E+01, Nsphere = 302, Lsphere = 14 Node: 13, R = 6.896E+00, WR = 2.057E+01, Nsphere = 302, Lsphere = 14 Node: 14, R = 6.478E+00, WR = 1.693E+01, Nsphere = 302, Lsphere = 14 Node: 15, R = 6.088E+00, WR = 1.400E+01, Nsphere = 302, Lsphere = 14 Node: 16, R = 5.722E+00, WR = 1.161E+01, Nsphere = 302, Lsphere = 14 Node: 17, R = 5.378E+00, WR = 9.647E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 5.054E+00, WR = 8.033E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 4.748E+00, WR = 6.696E+00, Nsphere = 302, Lsphere = 14 Node: 20, R = 4.460E+00, WR = 5.585E+00, Nsphere = 302, Lsphere = 14 Node: 21, R = 4.186E+00, WR = 4.660E+00, Nsphere = 302, Lsphere = 14 Node: 22, R = 3.928E+00, WR = 3.886E+00, Nsphere = 302, Lsphere = 14 Node: 23, R = 3.682E+00, WR = 3.238E+00, Nsphere = 302, Lsphere = 14 Node: 24, R = 3.450E+00, WR = 2.696E+00, Nsphere = 302, Lsphere = 14 Node: 25, R = 3.229E+00, WR = 2.241E+00, Nsphere = 302, Lsphere = 14 Node: 26, R = 3.019E+00, WR = 1.860E+00, Nsphere = 302, Lsphere = 14 Node: 27, R = 2.821E+00, WR = 1.540E+00, Nsphere = 302, Lsphere = 14 Node: 28, R = 2.632E+00, WR = 1.273E+00, Nsphere = 302, Lsphere = 14 Node: 29, R = 2.453E+00, WR = 1.049E+00, Nsphere = 302, Lsphere = 14 Node: 30, R = 2.283E+00, WR = 8.616E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 2.123E+00, WR = 7.056E-01, Nsphere = 302, Lsphere = 14 Node: 32, R = 1.970E+00, WR = 5.758E-01, Nsphere = 302, Lsphere = 14 Node: 33, R = 1.826E+00, WR = 4.681E-01, Nsphere = 302, Lsphere = 14 Node: 34, R = 1.689E+00, WR = 3.790E-01, Nsphere = 302, Lsphere = 14 Node: 35, R = 1.560E+00, WR = 3.054E-01, Nsphere = 302, Lsphere = 14 Node: 36, R = 1.438E+00, WR = 2.450E-01, Nsphere = 302, Lsphere = 14 Node: 37, R = 1.323E+00, WR = 1.955E-01, Nsphere = 302, Lsphere = 14 Node: 38, R = 1.215E+00, WR = 1.552E-01, Nsphere = 302, Lsphere = 14 Node: 39, R = 1.113E+00, WR = 1.225E-01, Nsphere = 302, Lsphere = 14 Node: 40, R = 1.017E+00, WR = 9.603E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 9.266E-01, WR = 7.480E-02, Nsphere = 302, Lsphere = 14 Node: 42, R = 8.423E-01, WR = 5.785E-02, Nsphere = 302, Lsphere = 14 Node: 43, R = 7.634E-01, WR = 4.440E-02, Nsphere = 302, Lsphere = 14 Node: 44, R = 6.898E-01, WR = 3.380E-02, Nsphere = 302, Lsphere = 14 Node: 45, R = 6.213E-01, WR = 2.551E-02, Nsphere = 302, Lsphere = 14 Node: 46, R = 5.576E-01, WR = 1.907E-02, Nsphere = 302, Lsphere = 14 Node: 47, R = 4.985E-01, WR = 1.412E-02, Nsphere = 302, Lsphere = 14 Node: 48, R = 4.439E-01, WR = 1.034E-02, Nsphere = 302, Lsphere = 14 Node: 49, R = 3.936E-01, WR = 7.479E-03, Nsphere = 302, Lsphere = 14 Node: 50, R = 3.473E-01, WR = 5.344E-03, Nsphere = 302, Lsphere = 14 Node: 51, R = 3.049E-01, WR = 3.767E-03, Nsphere = 302, Lsphere = 14 Node: 52, R = 2.662E-01, WR = 2.616E-03, Nsphere = 302, Lsphere = 14 Node: 53, R = 2.310E-01, WR = 1.787E-03, Nsphere = 302, Lsphere = 14 Node: 54, R = 1.991E-01, WR = 1.200E-03, Nsphere = 302, Lsphere = 14 Node: 55, R = 1.704E-01, WR = 7.896E-04, Nsphere = 302, Lsphere = 14 Node: 56, R = 1.447E-01, WR = 5.087E-04, Nsphere = 302, Lsphere = 14 Node: 57, R = 1.217E-01, WR = 3.200E-04, Nsphere = 302, Lsphere = 14 Node: 58, R = 1.014E-01, WR = 1.960E-04, Nsphere = 302, Lsphere = 14 Node: 59, R = 8.357E-02, WR = 1.165E-04, Nsphere = 302, Lsphere = 14 Node: 60, R = 6.800E-02, WR = 6.697E-05, Nsphere = 302, Lsphere = 14 Node: 61, R = 5.455E-02, WR = 3.705E-05, Nsphere = 302, Lsphere = 14 Node: 62, R = 4.305E-02, WR = 1.961E-05, Nsphere = 302, Lsphere = 14 Node: 63, R = 3.333E-02, WR = 9.864E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 2.524E-02, WR = 4.672E-06, Nsphere = 302, Lsphere = 14 Node: 65, R = 1.861E-02, WR = 2.061E-06, Nsphere = 302, Lsphere = 14 Node: 66, R = 1.329E-02, WR = 8.334E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 9.117E-03, WR = 3.029E-07, Nsphere = 302, Lsphere = 14 Node: 68, R = 5.948E-03, WR = 9.614E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 3.632E-03, WR = 2.555E-08, Nsphere = 302, Lsphere = 14 Node: 70, R = 2.027E-03, WR = 5.330E-09, Nsphere = 302, Lsphere = 14 Node: 71, R = 9.927E-04, WR = 7.825E-10, Nsphere = 302, Lsphere = 14 Node: 72, R = 3.954E-04, WR = 6.595E-11, Nsphere = 302, Lsphere = 14 Node: 73, R = 1.080E-04, WR = 2.018E-12, Nsphere = 302, Lsphere = 14 Node: 74, R = 1.176E-05, WR = 5.201E-15, Nsphere = 302, Lsphere = 14 Atom: 47, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 48, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 49, Nrad = 75, Alpha = 6.610E-01: Node: 0, R = 1.121E+01, WR = 3.639E+02, Nsphere = 302, Lsphere = 14 Node: 1, R = 9.202E+00, WR = 1.230E+02, Nsphere = 302, Lsphere = 14 Node: 2, R = 8.021E+00, WR = 6.257E+01, Nsphere = 302, Lsphere = 14 Node: 3, R = 7.180E+00, WR = 3.778E+01, Nsphere = 302, Lsphere = 14 Node: 4, R = 6.525E+00, WR = 2.508E+01, Nsphere = 302, Lsphere = 14 Node: 5, R = 5.986E+00, WR = 1.768E+01, Nsphere = 302, Lsphere = 14 Node: 6, R = 5.529E+00, WR = 1.299E+01, Nsphere = 302, Lsphere = 14 Node: 7, R = 5.131E+00, WR = 9.830E+00, Nsphere = 302, Lsphere = 14 Node: 8, R = 4.778E+00, WR = 7.608E+00, Nsphere = 302, Lsphere = 14 Node: 9, R = 4.462E+00, WR = 5.989E+00, Nsphere = 302, Lsphere = 14 Node: 10, R = 4.174E+00, WR = 4.779E+00, Nsphere = 302, Lsphere = 14 Node: 11, R = 3.912E+00, WR = 3.854E+00, Nsphere = 302, Lsphere = 14 Node: 12, R = 3.670E+00, WR = 3.134E+00, Nsphere = 302, Lsphere = 14 Node: 13, R = 3.445E+00, WR = 2.566E+00, Nsphere = 302, Lsphere = 14 Node: 14, R = 3.237E+00, WR = 2.112E+00, Nsphere = 302, Lsphere = 14 Node: 15, R = 3.042E+00, WR = 1.745E+00, Nsphere = 302, Lsphere = 14 Node: 16, R = 2.859E+00, WR = 1.447E+00, Nsphere = 302, Lsphere = 14 Node: 17, R = 2.687E+00, WR = 1.203E+00, Nsphere = 302, Lsphere = 14 Node: 18, R = 2.525E+00, WR = 1.002E+00, Nsphere = 302, Lsphere = 14 Node: 19, R = 2.372E+00, WR = 8.351E-01, Nsphere = 302, Lsphere = 14 Node: 20, R = 2.228E+00, WR = 6.966E-01, Nsphere = 302, Lsphere = 14 Node: 21, R = 2.092E+00, WR = 5.811E-01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.962E+00, WR = 4.846E-01, Nsphere = 302, Lsphere = 14 Node: 23, R = 1.840E+00, WR = 4.039E-01, Nsphere = 302, Lsphere = 14 Node: 24, R = 1.724E+00, WR = 3.362E-01, Nsphere = 302, Lsphere = 14 Node: 25, R = 1.613E+00, WR = 2.795E-01, Nsphere = 302, Lsphere = 14 Node: 26, R = 1.509E+00, WR = 2.320E-01, Nsphere = 302, Lsphere = 14 Node: 27, R = 1.409E+00, WR = 1.921E-01, Nsphere = 302, Lsphere = 14 Node: 28, R = 1.315E+00, WR = 1.587E-01, Nsphere = 302, Lsphere = 14 Node: 29, R = 1.226E+00, WR = 1.308E-01, Nsphere = 302, Lsphere = 14 Node: 30, R = 1.141E+00, WR = 1.075E-01, Nsphere = 302, Lsphere = 14 Node: 31, R = 1.060E+00, WR = 8.800E-02, Nsphere = 302, Lsphere = 14 Node: 32, R = 9.843E-01, WR = 7.181E-02, Nsphere = 302, Lsphere = 14 Node: 33, R = 9.122E-01, WR = 5.838E-02, Nsphere = 302, Lsphere = 14 Node: 34, R = 8.439E-01, WR = 4.726E-02, Nsphere = 302, Lsphere = 14 Node: 35, R = 7.794E-01, WR = 3.809E-02, Nsphere = 302, Lsphere = 14 Node: 36, R = 7.185E-01, WR = 3.056E-02, Nsphere = 302, Lsphere = 14 Node: 37, R = 6.610E-01, WR = 2.439E-02, Nsphere = 302, Lsphere = 14 Node: 38, R = 6.068E-01, WR = 1.936E-02, Nsphere = 302, Lsphere = 14 Node: 39, R = 5.558E-01, WR = 1.527E-02, Nsphere = 302, Lsphere = 14 Node: 40, R = 5.079E-01, WR = 1.198E-02, Nsphere = 302, Lsphere = 14 Node: 41, R = 4.629E-01, WR = 9.329E-03, Nsphere = 302, Lsphere = 14 Node: 42, R = 4.208E-01, WR = 7.215E-03, Nsphere = 302, Lsphere = 14 Node: 43, R = 3.814E-01, WR = 5.538E-03, Nsphere = 302, Lsphere = 14 Node: 44, R = 3.447E-01, WR = 4.216E-03, Nsphere = 302, Lsphere = 14 Node: 45, R = 3.104E-01, WR = 3.182E-03, Nsphere = 302, Lsphere = 14 Node: 46, R = 2.786E-01, WR = 2.379E-03, Nsphere = 302, Lsphere = 14 Node: 47, R = 2.491E-01, WR = 1.761E-03, Nsphere = 302, Lsphere = 14 Node: 48, R = 2.218E-01, WR = 1.289E-03, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.966E-01, WR = 9.328E-04, Nsphere = 302, Lsphere = 14 Node: 50, R = 1.735E-01, WR = 6.665E-04, Nsphere = 302, Lsphere = 14 Node: 51, R = 1.523E-01, WR = 4.698E-04, Nsphere = 302, Lsphere = 14 Node: 52, R = 1.330E-01, WR = 3.262E-04, Nsphere = 302, Lsphere = 14 Node: 53, R = 1.154E-01, WR = 2.229E-04, Nsphere = 302, Lsphere = 14 Node: 54, R = 9.948E-02, WR = 1.496E-04, Nsphere = 302, Lsphere = 14 Node: 55, R = 8.514E-02, WR = 9.848E-05, Nsphere = 302, Lsphere = 14 Node: 56, R = 7.228E-02, WR = 6.344E-05, Nsphere = 302, Lsphere = 14 Node: 57, R = 6.082E-02, WR = 3.991E-05, Nsphere = 302, Lsphere = 14 Node: 58, R = 5.067E-02, WR = 2.444E-05, Nsphere = 302, Lsphere = 14 Node: 59, R = 4.175E-02, WR = 1.453E-05, Nsphere = 302, Lsphere = 14 Node: 60, R = 3.398E-02, WR = 8.353E-06, Nsphere = 302, Lsphere = 14 Node: 61, R = 2.726E-02, WR = 4.621E-06, Nsphere = 302, Lsphere = 14 Node: 62, R = 2.151E-02, WR = 2.446E-06, Nsphere = 302, Lsphere = 14 Node: 63, R = 1.665E-02, WR = 1.230E-06, Nsphere = 302, Lsphere = 14 Node: 64, R = 1.261E-02, WR = 5.827E-07, Nsphere = 302, Lsphere = 14 Node: 65, R = 9.298E-03, WR = 2.570E-07, Nsphere = 302, Lsphere = 14 Node: 66, R = 6.638E-03, WR = 1.039E-07, Nsphere = 302, Lsphere = 14 Node: 67, R = 4.555E-03, WR = 3.778E-08, Nsphere = 302, Lsphere = 14 Node: 68, R = 2.972E-03, WR = 1.199E-08, Nsphere = 302, Lsphere = 14 Node: 69, R = 1.815E-03, WR = 3.187E-09, Nsphere = 302, Lsphere = 14 Node: 70, R = 1.013E-03, WR = 6.648E-10, Nsphere = 302, Lsphere = 14 Node: 71, R = 4.960E-04, WR = 9.760E-11, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.976E-04, WR = 8.225E-12, Nsphere = 302, Lsphere = 14 Node: 73, R = 5.398E-05, WR = 2.517E-13, Nsphere = 302, Lsphere = 14 Node: 74, R = 5.874E-06, WR = 6.487E-16, Nsphere = 302, Lsphere = 14 Atom: 50, Nrad = 75, Alpha = 3.591E+00: Node: 0, R = 6.091E+01, WR = 5.835E+04, Nsphere = 302, Lsphere = 14 Node: 1, R = 4.999E+01, WR = 1.972E+04, Nsphere = 302, Lsphere = 14 Node: 2, R = 4.358E+01, WR = 1.003E+04, Nsphere = 302, Lsphere = 14 Node: 3, R = 3.901E+01, WR = 6.058E+03, Nsphere = 302, Lsphere = 14 Node: 4, R = 3.545E+01, WR = 4.022E+03, Nsphere = 302, Lsphere = 14 Node: 5, R = 3.252E+01, WR = 2.835E+03, Nsphere = 302, Lsphere = 14 Node: 6, R = 3.004E+01, WR = 2.083E+03, Nsphere = 302, Lsphere = 14 Node: 7, R = 2.787E+01, WR = 1.576E+03, Nsphere = 302, Lsphere = 14 Node: 8, R = 2.596E+01, WR = 1.220E+03, Nsphere = 302, Lsphere = 14 Node: 9, R = 2.424E+01, WR = 9.603E+02, Nsphere = 302, Lsphere = 14 Node: 10, R = 2.268E+01, WR = 7.663E+02, Nsphere = 302, Lsphere = 14 Node: 11, R = 2.125E+01, WR = 6.179E+02, Nsphere = 302, Lsphere = 14 Node: 12, R = 1.994E+01, WR = 5.025E+02, Nsphere = 302, Lsphere = 14 Node: 13, R = 1.872E+01, WR = 4.114E+02, Nsphere = 302, Lsphere = 14 Node: 14, R = 1.758E+01, WR = 3.386E+02, Nsphere = 302, Lsphere = 14 Node: 15, R = 1.652E+01, WR = 2.799E+02, Nsphere = 302, Lsphere = 14 Node: 16, R = 1.553E+01, WR = 2.321E+02, Nsphere = 302, Lsphere = 14 Node: 17, R = 1.460E+01, WR = 1.929E+02, Nsphere = 302, Lsphere = 14 Node: 18, R = 1.372E+01, WR = 1.606E+02, Nsphere = 302, Lsphere = 14 Node: 19, R = 1.289E+01, WR = 1.339E+02, Nsphere = 302, Lsphere = 14 Node: 20, R = 1.210E+01, WR = 1.117E+02, Nsphere = 302, Lsphere = 14 Node: 21, R = 1.136E+01, WR = 9.318E+01, Nsphere = 302, Lsphere = 14 Node: 22, R = 1.066E+01, WR = 7.771E+01, Nsphere = 302, Lsphere = 14 Node: 23, R = 9.995E+00, WR = 6.476E+01, Nsphere = 302, Lsphere = 14 Node: 24, R = 9.363E+00, WR = 5.391E+01, Nsphere = 302, Lsphere = 14 Node: 25, R = 8.764E+00, WR = 4.482E+01, Nsphere = 302, Lsphere = 14 Node: 26, R = 8.196E+00, WR = 3.719E+01, Nsphere = 302, Lsphere = 14 Node: 27, R = 7.656E+00, WR = 3.080E+01, Nsphere = 302, Lsphere = 14 Node: 28, R = 7.144E+00, WR = 2.545E+01, Nsphere = 302, Lsphere = 14 Node: 29, R = 6.659E+00, WR = 2.097E+01, Nsphere = 302, Lsphere = 14 Node: 30, R = 6.198E+00, WR = 1.723E+01, Nsphere = 302, Lsphere = 14 Node: 31, R = 5.761E+00, WR = 1.411E+01, Nsphere = 302, Lsphere = 14 Node: 32, R = 5.348E+00, WR = 1.151E+01, Nsphere = 302, Lsphere = 14 Node: 33, R = 4.956E+00, WR = 9.361E+00, Nsphere = 302, Lsphere = 14 Node: 34, R = 4.585E+00, WR = 7.578E+00, Nsphere = 302, Lsphere = 14 Node: 35, R = 4.234E+00, WR = 6.108E+00, Nsphere = 302, Lsphere = 14 Node: 36, R = 3.903E+00, WR = 4.900E+00, Nsphere = 302, Lsphere = 14 Node: 37, R = 3.591E+00, WR = 3.910E+00, Nsphere = 302, Lsphere = 14 Node: 38, R = 3.297E+00, WR = 3.103E+00, Nsphere = 302, Lsphere = 14 Node: 39, R = 3.020E+00, WR = 2.449E+00, Nsphere = 302, Lsphere = 14 Node: 40, R = 2.759E+00, WR = 1.920E+00, Nsphere = 302, Lsphere = 14 Node: 41, R = 2.515E+00, WR = 1.496E+00, Nsphere = 302, Lsphere = 14 Node: 42, R = 2.286E+00, WR = 1.157E+00, Nsphere = 302, Lsphere = 14 Node: 43, R = 2.072E+00, WR = 8.879E-01, Nsphere = 302, Lsphere = 14 Node: 44, R = 1.872E+00, WR = 6.760E-01, Nsphere = 302, Lsphere = 14 Node: 45, R = 1.686E+00, WR = 5.101E-01, Nsphere = 302, Lsphere = 14 Node: 46, R = 1.513E+00, WR = 3.814E-01, Nsphere = 302, Lsphere = 14 Node: 47, R = 1.353E+00, WR = 2.823E-01, Nsphere = 302, Lsphere = 14 Node: 48, R = 1.205E+00, WR = 2.067E-01, Nsphere = 302, Lsphere = 14 Node: 49, R = 1.068E+00, WR = 1.496E-01, Nsphere = 302, Lsphere = 14 Node: 50, R = 9.426E-01, WR = 1.069E-01, Nsphere = 302, Lsphere = 14 Node: 51, R = 8.275E-01, WR = 7.532E-02, Nsphere = 302, Lsphere = 14 Node: 52, R = 7.225E-01, WR = 5.231E-02, Nsphere = 302, Lsphere = 14 Node: 53, R = 6.269E-01, WR = 3.574E-02, Nsphere = 302, Lsphere = 14 Node: 54, R = 5.404E-01, WR = 2.399E-02, Nsphere = 302, Lsphere = 14 Node: 55, R = 4.625E-01, WR = 1.579E-02, Nsphere = 302, Lsphere = 14 Node: 56, R = 3.927E-01, WR = 1.017E-02, Nsphere = 302, Lsphere = 14 Node: 57, R = 3.304E-01, WR = 6.399E-03, Nsphere = 302, Lsphere = 14 Node: 58, R = 2.753E-01, WR = 3.919E-03, Nsphere = 302, Lsphere = 14 Node: 59, R = 2.268E-01, WR = 2.330E-03, Nsphere = 302, Lsphere = 14 Node: 60, R = 1.846E-01, WR = 1.339E-03, Nsphere = 302, Lsphere = 14 Node: 61, R = 1.481E-01, WR = 7.409E-04, Nsphere = 302, Lsphere = 14 Node: 62, R = 1.168E-01, WR = 3.922E-04, Nsphere = 302, Lsphere = 14 Node: 63, R = 9.047E-02, WR = 1.972E-04, Nsphere = 302, Lsphere = 14 Node: 64, R = 6.851E-02, WR = 9.343E-05, Nsphere = 302, Lsphere = 14 Node: 65, R = 5.051E-02, WR = 4.121E-05, Nsphere = 302, Lsphere = 14 Node: 66, R = 3.606E-02, WR = 1.667E-05, Nsphere = 302, Lsphere = 14 Node: 67, R = 2.475E-02, WR = 6.057E-06, Nsphere = 302, Lsphere = 14 Node: 68, R = 1.614E-02, WR = 1.923E-06, Nsphere = 302, Lsphere = 14 Node: 69, R = 9.859E-03, WR = 5.110E-07, Nsphere = 302, Lsphere = 14 Node: 70, R = 5.502E-03, WR = 1.066E-07, Nsphere = 302, Lsphere = 14 Node: 71, R = 2.695E-03, WR = 1.565E-08, Nsphere = 302, Lsphere = 14 Node: 72, R = 1.073E-03, WR = 1.319E-09, Nsphere = 302, Lsphere = 14 Node: 73, R = 2.933E-04, WR = 4.035E-11, Nsphere = 302, Lsphere = 14 Node: 74, R = 3.191E-05, WR = 1.040E-13, Nsphere = 302, Lsphere = 14 => Loading Basis Set <= Name: ANONYMOUS10B4B062 Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-3, 9, 12, 15, 19, 22, 26-28, 34, 37, 40, 44, 47 entry C line 162 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 4, 8, 29, 33 entry N line 224 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25, 30-32, 35-36, 38-39, 41-43, 45-46, 48-50 entry H line 70 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs atoms 51 entry RN line 79 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/mb-set-ri.gbs Using user-supplied JK object. Re-using passed JK object instead of rebuilding ==> Integral Setup <== Cached 100.0% of DFT collocation blocks in 26.084 [GiB]. Minimum eigenvalue in the overlap matrix is 3.0847870482E-07. Reciprocal condition number of the overlap matrix is 1.1137872158E-08. Using symmetric orthogonalization. MO non-orthonormality 2.690834e-17 ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 1659 1659 ------------------------- Total 1659 1659 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter SAD: -403.80565948831850 -4.03806e+02 0.00000e+00 Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 1: -63.82142743758928 3.39984e+02 3.52089e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 2: -281.71946815020641 -2.17898e+02 9.29191e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 3: -353.01316276016462 -7.12937e+01 6.15250e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 4: -350.62632085314107 2.38684e+00 5.89692e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 5: -378.51098847740138 -2.78847e+01 4.98200e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 6: -384.63357462954281 -6.12259e+00 4.41538e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 7: -391.38697869326427 -6.75340e+00 3.92119e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 8: -401.51454163420334 -1.01276e+01 3.41521e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 9: -403.06818515610195 -1.55364e+00 3.34944e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 10: -406.31435095684265 -3.24617e+00 2.90150e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 11: -409.04443012861179 -2.73008e+00 2.81386e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 12: -334.34424257436604 7.47002e+01 4.83058e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 13: -411.93233398117997 -7.75881e+01 2.01172e-03 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 14: -422.05253754045509 -1.01202e+01 6.76686e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 15: -422.52531134774244 -4.72774e-01 4.06165e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 16: -422.74784063486436 -2.22529e-01 1.32038e-04 ADIIS/DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 17: -422.76259429673655 -1.47537e-02 9.15009e-05 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 18: -422.77252248571921 -9.92819e-03 2.44770e-05 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 19: -422.77317348390960 -6.50998e-04 8.38684e-06 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 20: -422.77325088532120 -7.74014e-05 3.25842e-06 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 21: -422.77326415098355 -1.32657e-05 1.18892e-06 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 22: -422.77326673639652 -2.58541e-06 3.01845e-07 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 23: -422.77326661631577 1.20081e-07 1.29575e-07 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 24: -422.77326653698981 7.93260e-08 3.78865e-08 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 25: -422.77326654785668 -1.08669e-08 9.37097e-09 DIIS Occupation by irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS iter 26: -422.77326655761340 -9.75672e-09 2.12785e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Electrons on quadrature grid: Ntotal = 76.0001031105 ; deviation = 1.031e-04 Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -14.715816 2A -14.709048 3A -10.550514 4A -10.506609 5A -10.501521 6A -10.499114 7A -10.493382 8A -10.427993 9A -10.405810 10A -10.377379 11A -1.331973 12A -1.209766 13A -1.050205 14A -1.031732 15A -0.994943 16A -0.954089 17A -0.892513 18A -0.869784 19A -0.849996 20A -0.808109 21A -0.769552 22A -0.744218 23A -0.721646 24A -0.709086 25A -0.695940 26A -0.686862 27A -0.675214 28A -0.669929 29A -0.642511 30A -0.632392 31A -0.625780 32A -0.595553 33A -0.567025 34A -0.548102 35A -0.534464 36A -0.521274 37A -0.508578 38A -0.498100 Virtual: 39A -0.246052 40A -0.213041 41A -0.198816 42A -0.183000 43A -0.179759 44A -0.165093 45A -0.163527 46A -0.160757 47A -0.158335 48A -0.145095 49A -0.141828 50A -0.138270 51A -0.131242 52A -0.128669 53A -0.122873 54A -0.116714 55A -0.112668 56A -0.108241 57A -0.102272 58A -0.099521 59A -0.097062 60A -0.095419 61A -0.087076 62A -0.084081 63A -0.082836 64A -0.077617 65A -0.074367 66A -0.072875 67A -0.069614 68A -0.067732 69A -0.065129 70A -0.062645 71A -0.061968 72A -0.058289 73A -0.055943 74A -0.053122 75A -0.050661 76A -0.049062 77A -0.048384 78A -0.046589 79A -0.044031 80A -0.042990 81A -0.040235 82A -0.039094 83A -0.035472 84A -0.034982 85A -0.031108 86A -0.028918 87A -0.027084 88A -0.026362 89A -0.024293 90A -0.023460 91A -0.021070 92A -0.018351 93A -0.016150 94A -0.015776 95A -0.013805 96A -0.009450 97A -0.006476 98A -0.006035 99A -0.005422 100A -0.002794 101A -0.002119 102A 0.001392 103A 0.002732 104A 0.003469 105A 0.004451 106A 0.006762 107A 0.008031 108A 0.011154 109A 0.014768 110A 0.015020 111A 0.016994 112A 0.019255 113A 0.020060 114A 0.022007 115A 0.022466 116A 0.025004 117A 0.027068 118A 0.028904 119A 0.031377 120A 0.032344 121A 0.037173 122A 0.038258 123A 0.040396 124A 0.041202 125A 0.042093 126A 0.046366 127A 0.048159 128A 0.049566 129A 0.050254 130A 0.053668 131A 0.056879 132A 0.058099 133A 0.059378 134A 0.060785 135A 0.061514 136A 0.064637 137A 0.067464 138A 0.068677 139A 0.070319 140A 0.071394 141A 0.072303 142A 0.075015 143A 0.077279 144A 0.078343 145A 0.080543 146A 0.082343 147A 0.085713 148A 0.087874 149A 0.089867 150A 0.091030 151A 0.093649 152A 0.096994 153A 0.097361 154A 0.099941 155A 0.101589 156A 0.103356 157A 0.104544 158A 0.105529 159A 0.108780 160A 0.110075 161A 0.114415 162A 0.116344 163A 0.118515 164A 0.121219 165A 0.122391 166A 0.124934 167A 0.126805 168A 0.130571 169A 0.132117 170A 0.134585 171A 0.135722 172A 0.140141 173A 0.140302 174A 0.143674 175A 0.144474 176A 0.149812 177A 0.151501 178A 0.157438 179A 0.158709 180A 0.159272 181A 0.162534 182A 0.165845 183A 0.168203 184A 0.172325 185A 0.173864 186A 0.174529 187A 0.176524 188A 0.178856 189A 0.181523 190A 0.182846 191A 0.183420 192A 0.186026 193A 0.189341 194A 0.190407 195A 0.191834 196A 0.194739 197A 0.197338 198A 0.198420 199A 0.203169 200A 0.204374 201A 0.206255 202A 0.207774 203A 0.208533 204A 0.209737 205A 0.212193 206A 0.213965 207A 0.216642 208A 0.218213 209A 0.219460 210A 0.223683 211A 0.225374 212A 0.228172 213A 0.231188 214A 0.231553 215A 0.234536 216A 0.235553 217A 0.236499 218A 0.239570 219A 0.240055 220A 0.242539 221A 0.246643 222A 0.249136 223A 0.250396 224A 0.251492 225A 0.252241 226A 0.253791 227A 0.256938 228A 0.257696 229A 0.260994 230A 0.262589 231A 0.263736 232A 0.265527 233A 0.270817 234A 0.272467 235A 0.273328 236A 0.275513 237A 0.277245 238A 0.278377 239A 0.279892 240A 0.282863 241A 0.283111 242A 0.285858 243A 0.287350 244A 0.289790 245A 0.290558 246A 0.295953 247A 0.296540 248A 0.297367 249A 0.299609 250A 0.301112 251A 0.302973 252A 0.308225 253A 0.311452 254A 0.312333 255A 0.314067 256A 0.316830 257A 0.318705 258A 0.319914 259A 0.322553 260A 0.324219 261A 0.324742 262A 0.328393 263A 0.330860 264A 0.335095 265A 0.337864 266A 0.338843 267A 0.340430 268A 0.344565 269A 0.346106 270A 0.349038 271A 0.351482 272A 0.354623 273A 0.356127 274A 0.358130 275A 0.360015 276A 0.360647 277A 0.364370 278A 0.367169 279A 0.369318 280A 0.371205 281A 0.373342 282A 0.375267 283A 0.377683 284A 0.380312 285A 0.382888 286A 0.387317 287A 0.389068 288A 0.390756 289A 0.393139 290A 0.393542 291A 0.395238 292A 0.398978 293A 0.400322 294A 0.402371 295A 0.404428 296A 0.407775 297A 0.411408 298A 0.412379 299A 0.415603 300A 0.418474 301A 0.422897 302A 0.424660 303A 0.426428 304A 0.429906 305A 0.431929 306A 0.433518 307A 0.435632 308A 0.435992 309A 0.440118 310A 0.442538 311A 0.446048 312A 0.447930 313A 0.450757 314A 0.453723 315A 0.456574 316A 0.457268 317A 0.457707 318A 0.462553 319A 0.464605 320A 0.466088 321A 0.470366 322A 0.471200 323A 0.477099 324A 0.478211 325A 0.481389 326A 0.482100 327A 0.485369 328A 0.487158 329A 0.489155 330A 0.492272 331A 0.494657 332A 0.499631 333A 0.500381 334A 0.502604 335A 0.506030 336A 0.506753 337A 0.510475 338A 0.512378 339A 0.515666 340A 0.518455 341A 0.521258 342A 0.523313 343A 0.525756 344A 0.528751 345A 0.530240 346A 0.534366 347A 0.536120 348A 0.538292 349A 0.543280 350A 0.545034 351A 0.548665 352A 0.549235 353A 0.550613 354A 0.553139 355A 0.556651 356A 0.557212 357A 0.561564 358A 0.564334 359A 0.566224 360A 0.567814 361A 0.571636 362A 0.576357 363A 0.577394 364A 0.580898 365A 0.582054 366A 0.583408 367A 0.587653 368A 0.588109 369A 0.588834 370A 0.591739 371A 0.592549 372A 0.596185 373A 0.599222 374A 0.600388 375A 0.601932 376A 0.606844 377A 0.608465 378A 0.611600 379A 0.612463 380A 0.614038 381A 0.617880 382A 0.619844 383A 0.621638 384A 0.625551 385A 0.630357 386A 0.632343 387A 0.633053 388A 0.634805 389A 0.636950 390A 0.639017 391A 0.639420 392A 0.647448 393A 0.650616 394A 0.651879 395A 0.654988 396A 0.656465 397A 0.658844 398A 0.661363 399A 0.663818 400A 0.665430 401A 0.668534 402A 0.670698 403A 0.673113 404A 0.674542 405A 0.675372 406A 0.677411 407A 0.681145 408A 0.682509 409A 0.684284 410A 0.687603 411A 0.689309 412A 0.690715 413A 0.696456 414A 0.701980 415A 0.703745 416A 0.710255 417A 0.714333 418A 0.715687 419A 0.716609 420A 0.718772 421A 0.721795 422A 0.725878 423A 0.727169 424A 0.730112 425A 0.731544 426A 0.734976 427A 0.737907 428A 0.741456 429A 0.742554 430A 0.743973 431A 0.746478 432A 0.751231 433A 0.754940 434A 0.757252 435A 0.758338 436A 0.763211 437A 0.766369 438A 0.767942 439A 0.772073 440A 0.773688 441A 0.778169 442A 0.780627 443A 0.781532 444A 0.783783 445A 0.786248 446A 0.792554 447A 0.793356 448A 0.800159 449A 0.801024 450A 0.804702 451A 0.805288 452A 0.809347 453A 0.813446 454A 0.817833 455A 0.820192 456A 0.822470 457A 0.825955 458A 0.828926 459A 0.831528 460A 0.833659 461A 0.836855 462A 0.839433 463A 0.842528 464A 0.845435 465A 0.847636 466A 0.851910 467A 0.856487 468A 0.859732 469A 0.862799 470A 0.864002 471A 0.867597 472A 0.870082 473A 0.872790 474A 0.873964 475A 0.876532 476A 0.880094 477A 0.885400 478A 0.886779 479A 0.888438 480A 0.893366 481A 0.895068 482A 0.899320 483A 0.902253 484A 0.902500 485A 0.906350 486A 0.908498 487A 0.911356 488A 0.916351 489A 0.916837 490A 0.921979 491A 0.922351 492A 0.925783 493A 0.929339 494A 0.931503 495A 0.934070 496A 0.939460 497A 0.940866 498A 0.945333 499A 0.947536 500A 0.948374 501A 0.953965 502A 0.955469 503A 0.961234 504A 0.963559 505A 0.966709 506A 0.967797 507A 0.971750 508A 0.975249 509A 0.980254 510A 0.982426 511A 0.985171 512A 0.988843 513A 0.991796 514A 0.996438 515A 0.997510 516A 0.998329 517A 1.000875 518A 1.003551 519A 1.007105 520A 1.009402 521A 1.011072 522A 1.012425 523A 1.017576 524A 1.018752 525A 1.022733 526A 1.024117 527A 1.026940 528A 1.028283 529A 1.033129 530A 1.036793 531A 1.038362 532A 1.041562 533A 1.043783 534A 1.046828 535A 1.049970 536A 1.053015 537A 1.055011 538A 1.059890 539A 1.060926 540A 1.066699 541A 1.068308 542A 1.070340 543A 1.072661 544A 1.074140 545A 1.078994 546A 1.079979 547A 1.085940 548A 1.086829 549A 1.090988 550A 1.092485 551A 1.094019 552A 1.097598 553A 1.100718 554A 1.103409 555A 1.104935 556A 1.110277 557A 1.110977 558A 1.113235 559A 1.114274 560A 1.119213 561A 1.120089 562A 1.122341 563A 1.128778 564A 1.129520 565A 1.132010 566A 1.135109 567A 1.137377 568A 1.140130 569A 1.142250 570A 1.143101 571A 1.147169 572A 1.149091 573A 1.152451 574A 1.156676 575A 1.160677 576A 1.161757 577A 1.166162 578A 1.167774 579A 1.168583 580A 1.172900 581A 1.173981 582A 1.177467 583A 1.179503 584A 1.180642 585A 1.183518 586A 1.185709 587A 1.191617 588A 1.194764 589A 1.196694 590A 1.198726 591A 1.202505 592A 1.205869 593A 1.206892 594A 1.210403 595A 1.211879 596A 1.213659 597A 1.216888 598A 1.219131 599A 1.222419 600A 1.225723 601A 1.230373 602A 1.232059 603A 1.235443 604A 1.236722 605A 1.241403 606A 1.244141 607A 1.244672 608A 1.248081 609A 1.250149 610A 1.251964 611A 1.258572 612A 1.260151 613A 1.262284 614A 1.264828 615A 1.268833 616A 1.271959 617A 1.276400 618A 1.279350 619A 1.280090 620A 1.281395 621A 1.284562 622A 1.289605 623A 1.290868 624A 1.293456 625A 1.295369 626A 1.296648 627A 1.301635 628A 1.304188 629A 1.306696 630A 1.310298 631A 1.313667 632A 1.314888 633A 1.318778 634A 1.324444 635A 1.325470 636A 1.328587 637A 1.329991 638A 1.331647 639A 1.334382 640A 1.337818 641A 1.340737 642A 1.343235 643A 1.347761 644A 1.349745 645A 1.352529 646A 1.354973 647A 1.358462 648A 1.360495 649A 1.365028 650A 1.366849 651A 1.373482 652A 1.375611 653A 1.377546 654A 1.382730 655A 1.384176 656A 1.387798 657A 1.391557 658A 1.392749 659A 1.396249 660A 1.399022 661A 1.402601 662A 1.403864 663A 1.407727 664A 1.409263 665A 1.414251 666A 1.416225 667A 1.416714 668A 1.418709 669A 1.420145 670A 1.424657 671A 1.424990 672A 1.430551 673A 1.431994 674A 1.433740 675A 1.440409 676A 1.441858 677A 1.444165 678A 1.449600 679A 1.454256 680A 1.459707 681A 1.461186 682A 1.462791 683A 1.465750 684A 1.467983 685A 1.469231 686A 1.473718 687A 1.477090 688A 1.481964 689A 1.482893 690A 1.485124 691A 1.489507 692A 1.492230 693A 1.497127 694A 1.498786 695A 1.500479 696A 1.503034 697A 1.508689 698A 1.512774 699A 1.515454 700A 1.518443 701A 1.519529 702A 1.523006 703A 1.528775 704A 1.529950 705A 1.534949 706A 1.537241 707A 1.539321 708A 1.542804 709A 1.545555 710A 1.549071 711A 1.551460 712A 1.554411 713A 1.557411 714A 1.562510 715A 1.567652 716A 1.568268 717A 1.571900 718A 1.575267 719A 1.578148 720A 1.583494 721A 1.586481 722A 1.590469 723A 1.592718 724A 1.593850 725A 1.599183 726A 1.600290 727A 1.602192 728A 1.607911 729A 1.610877 730A 1.612600 731A 1.613851 732A 1.618760 733A 1.623807 734A 1.628974 735A 1.634330 736A 1.638922 737A 1.639621 738A 1.640546 739A 1.645550 740A 1.648415 741A 1.653260 742A 1.655902 743A 1.659085 744A 1.662894 745A 1.667331 746A 1.669177 747A 1.672753 748A 1.676790 749A 1.681851 750A 1.683158 751A 1.687494 752A 1.688833 753A 1.692110 754A 1.698225 755A 1.703476 756A 1.705143 757A 1.706618 758A 1.708188 759A 1.713931 760A 1.720250 761A 1.724048 762A 1.727488 763A 1.732535 764A 1.735597 765A 1.739509 766A 1.742624 767A 1.744237 768A 1.748966 769A 1.750962 770A 1.754066 771A 1.762850 772A 1.765641 773A 1.767704 774A 1.770188 775A 1.774170 776A 1.775285 777A 1.781815 778A 1.784765 779A 1.791045 780A 1.796139 781A 1.797884 782A 1.800734 783A 1.806945 784A 1.809590 785A 1.815553 786A 1.816276 787A 1.819926 788A 1.822613 789A 1.831067 790A 1.834465 791A 1.837014 792A 1.843657 793A 1.845986 794A 1.847549 795A 1.851397 796A 1.859004 797A 1.861121 798A 1.863886 799A 1.870048 800A 1.871300 801A 1.875984 802A 1.881192 803A 1.882974 804A 1.887636 805A 1.889317 806A 1.895331 807A 1.898169 808A 1.902833 809A 1.907193 810A 1.914380 811A 1.914868 812A 1.919106 813A 1.921952 814A 1.925207 815A 1.928510 816A 1.935450 817A 1.939899 818A 1.941720 819A 1.944620 820A 1.948365 821A 1.953413 822A 1.957880 823A 1.962381 824A 1.966885 825A 1.970376 826A 1.973579 827A 1.975620 828A 1.979038 829A 1.984806 830A 1.990549 831A 1.991763 832A 1.993842 833A 2.000632 834A 2.009287 835A 2.011948 836A 2.015433 837A 2.016408 838A 2.020140 839A 2.021807 840A 2.027972 841A 2.034483 842A 2.035723 843A 2.038269 844A 2.049269 845A 2.054397 846A 2.055829 847A 2.061308 848A 2.062700 849A 2.072155 850A 2.075767 851A 2.078954 852A 2.081857 853A 2.082889 854A 2.086974 855A 2.091175 856A 2.097817 857A 2.098627 858A 2.103474 859A 2.111118 860A 2.112186 861A 2.118092 862A 2.121031 863A 2.124083 864A 2.126108 865A 2.133096 866A 2.136050 867A 2.138410 868A 2.144622 869A 2.150352 870A 2.155487 871A 2.156515 872A 2.159390 873A 2.164995 874A 2.168167 875A 2.174647 876A 2.178427 877A 2.183200 878A 2.186836 879A 2.188557 880A 2.194302 881A 2.197830 882A 2.205532 883A 2.212000 884A 2.212823 885A 2.217445 886A 2.219418 887A 2.227642 888A 2.233542 889A 2.237877 890A 2.240801 891A 2.245919 892A 2.252304 893A 2.253745 894A 2.259096 895A 2.264558 896A 2.270180 897A 2.271459 898A 2.276583 899A 2.286279 900A 2.290425 901A 2.292492 902A 2.298913 903A 2.305505 904A 2.307667 905A 2.312676 906A 2.316681 907A 2.322562 908A 2.328373 909A 2.333950 910A 2.340044 911A 2.341396 912A 2.349301 913A 2.355261 914A 2.358152 915A 2.362832 916A 2.365968 917A 2.371449 918A 2.377724 919A 2.379473 920A 2.382386 921A 2.391487 922A 2.399914 923A 2.402655 924A 2.403822 925A 2.408263 926A 2.413182 927A 2.418541 928A 2.421649 929A 2.429189 930A 2.432519 931A 2.438253 932A 2.441917 933A 2.452591 934A 2.456192 935A 2.463656 936A 2.471216 937A 2.472990 938A 2.476934 939A 2.486539 940A 2.496893 941A 2.500038 942A 2.502864 943A 2.514509 944A 2.524669 945A 2.531634 946A 2.537309 947A 2.541006 948A 2.542711 949A 2.550186 950A 2.557168 951A 2.564583 952A 2.570699 953A 2.578444 954A 2.583461 955A 2.589873 956A 2.594006 957A 2.601265 958A 2.609376 959A 2.612306 960A 2.622700 961A 2.631914 962A 2.640376 963A 2.644137 964A 2.654764 965A 2.659167 966A 2.661038 967A 2.666861 968A 2.674855 969A 2.687648 970A 2.688679 971A 2.692303 972A 2.695705 973A 2.705900 974A 2.716979 975A 2.720315 976A 2.729304 977A 2.739210 978A 2.745252 979A 2.747728 980A 2.756635 981A 2.765175 982A 2.775667 983A 2.785087 984A 2.790438 985A 2.809888 986A 2.810592 987A 2.819313 988A 2.825491 989A 2.833438 990A 2.845933 991A 2.850032 992A 2.852520 993A 2.868986 994A 2.879433 995A 2.888316 996A 2.894429 997A 2.897094 998A 2.903173 999A 2.915428 1000A 2.916468 1001A 2.930219 1002A 2.938402 1003A 2.950244 1004A 2.955418 1005A 2.961970 1006A 2.974709 1007A 2.979613 1008A 2.987665 1009A 2.993812 1010A 3.007609 1011A 3.014584 1012A 3.019501 1013A 3.023871 1014A 3.029305 1015A 3.034342 1016A 3.051300 1017A 3.055304 1018A 3.055951 1019A 3.068505 1020A 3.076213 1021A 3.078913 1022A 3.088271 1023A 3.096562 1024A 3.102749 1025A 3.103531 1026A 3.124819 1027A 3.128386 1028A 3.133616 1029A 3.137096 1030A 3.140350 1031A 3.149496 1032A 3.155365 1033A 3.168058 1034A 3.174533 1035A 3.175349 1036A 3.183825 1037A 3.193065 1038A 3.198624 1039A 3.204763 1040A 3.211889 1041A 3.228213 1042A 3.229512 1043A 3.237821 1044A 3.241044 1045A 3.244975 1046A 3.257068 1047A 3.264585 1048A 3.269427 1049A 3.271642 1050A 3.279532 1051A 3.284713 1052A 3.291107 1053A 3.298496 1054A 3.300278 1055A 3.311571 1056A 3.317006 1057A 3.323524 1058A 3.328546 1059A 3.333342 1060A 3.340790 1061A 3.342820 1062A 3.353311 1063A 3.355902 1064A 3.361311 1065A 3.368918 1066A 3.373048 1067A 3.383297 1068A 3.389768 1069A 3.393083 1070A 3.395637 1071A 3.399409 1072A 3.406772 1073A 3.414946 1074A 3.418831 1075A 3.422707 1076A 3.430596 1077A 3.433856 1078A 3.437774 1079A 3.441798 1080A 3.450841 1081A 3.455556 1082A 3.465713 1083A 3.470115 1084A 3.477736 1085A 3.483185 1086A 3.485474 1087A 3.496474 1088A 3.502341 1089A 3.510272 1090A 3.518664 1091A 3.522448 1092A 3.530705 1093A 3.535152 1094A 3.540373 1095A 3.547153 1096A 3.550613 1097A 3.559284 1098A 3.573615 1099A 3.578829 1100A 3.588397 1101A 3.590300 1102A 3.599080 1103A 3.606428 1104A 3.618225 1105A 3.625144 1106A 3.634736 1107A 3.636386 1108A 3.640058 1109A 3.652887 1110A 3.661240 1111A 3.666075 1112A 3.669482 1113A 3.674800 1114A 3.682993 1115A 3.692608 1116A 3.698932 1117A 3.700025 1118A 3.712138 1119A 3.721561 1120A 3.726776 1121A 3.734259 1122A 3.737498 1123A 3.746960 1124A 3.751197 1125A 3.759404 1126A 3.764496 1127A 3.769621 1128A 3.777068 1129A 3.787326 1130A 3.795037 1131A 3.796505 1132A 3.801693 1133A 3.815559 1134A 3.818937 1135A 3.825393 1136A 3.832028 1137A 3.836419 1138A 3.842957 1139A 3.847624 1140A 3.859719 1141A 3.865625 1142A 3.875282 1143A 3.877911 1144A 3.887190 1145A 3.894478 1146A 3.897985 1147A 3.905406 1148A 3.915123 1149A 3.922288 1150A 3.928125 1151A 3.937424 1152A 3.942879 1153A 3.949375 1154A 3.954488 1155A 3.966802 1156A 3.971599 1157A 3.977618 1158A 3.985065 1159A 3.988536 1160A 3.993023 1161A 4.001826 1162A 4.006385 1163A 4.014577 1164A 4.017976 1165A 4.023705 1166A 4.026541 1167A 4.030898 1168A 4.038426 1169A 4.045794 1170A 4.049731 1171A 4.057428 1172A 4.066825 1173A 4.067049 1174A 4.075022 1175A 4.083527 1176A 4.087578 1177A 4.090854 1178A 4.099247 1179A 4.106222 1180A 4.107483 1181A 4.112406 1182A 4.117527 1183A 4.129023 1184A 4.131602 1185A 4.138726 1186A 4.143871 1187A 4.145288 1188A 4.146234 1189A 4.159261 1190A 4.162049 1191A 4.170770 1192A 4.174826 1193A 4.179984 1194A 4.181620 1195A 4.192848 1196A 4.196095 1197A 4.200435 1198A 4.204258 1199A 4.219733 1200A 4.222018 1201A 4.227767 1202A 4.228848 1203A 4.233415 1204A 4.239865 1205A 4.249780 1206A 4.253919 1207A 4.262745 1208A 4.266812 1209A 4.270945 1210A 4.276928 1211A 4.282584 1212A 4.292346 1213A 4.296481 1214A 4.303604 1215A 4.308453 1216A 4.318554 1217A 4.322387 1218A 4.330669 1219A 4.336653 1220A 4.344116 1221A 4.347873 1222A 4.350796 1223A 4.357927 1224A 4.363166 1225A 4.365761 1226A 4.368779 1227A 4.370690 1228A 4.379132 1229A 4.383705 1230A 4.391223 1231A 4.392587 1232A 4.397876 1233A 4.401772 1234A 4.406160 1235A 4.410221 1236A 4.414287 1237A 4.421915 1238A 4.434647 1239A 4.438718 1240A 4.442367 1241A 4.442875 1242A 4.452161 1243A 4.453126 1244A 4.460914 1245A 4.463713 1246A 4.469278 1247A 4.474821 1248A 4.478805 1249A 4.481018 1250A 4.489945 1251A 4.494474 1252A 4.499845 1253A 4.508524 1254A 4.510504 1255A 4.518933 1256A 4.519433 1257A 4.524026 1258A 4.531899 1259A 4.538292 1260A 4.545342 1261A 4.549689 1262A 4.561583 1263A 4.563689 1264A 4.566572 1265A 4.572201 1266A 4.575480 1267A 4.582354 1268A 4.592243 1269A 4.594796 1270A 4.597166 1271A 4.600615 1272A 4.606522 1273A 4.622686 1274A 4.627183 1275A 4.630639 1276A 4.632737 1277A 4.639178 1278A 4.644413 1279A 4.651806 1280A 4.663018 1281A 4.663623 1282A 4.668062 1283A 4.674798 1284A 4.680559 1285A 4.683837 1286A 4.689720 1287A 4.694849 1288A 4.698146 1289A 4.704544 1290A 4.710221 1291A 4.713807 1292A 4.721428 1293A 4.728149 1294A 4.734540 1295A 4.740397 1296A 4.744203 1297A 4.746524 1298A 4.751240 1299A 4.754778 1300A 4.766567 1301A 4.773635 1302A 4.782574 1303A 4.784365 1304A 4.786749 1305A 4.793347 1306A 4.794811 1307A 4.803544 1308A 4.809563 1309A 4.813695 1310A 4.815599 1311A 4.821709 1312A 4.823300 1313A 4.828016 1314A 4.830026 1315A 4.835240 1316A 4.839352 1317A 4.845764 1318A 4.855574 1319A 4.861339 1320A 4.867633 1321A 4.872323 1322A 4.876770 1323A 4.881282 1324A 4.884319 1325A 4.893504 1326A 4.896660 1327A 4.903159 1328A 4.909575 1329A 4.916330 1330A 4.920525 1331A 4.926646 1332A 4.927722 1333A 4.931874 1334A 4.936858 1335A 4.942436 1336A 4.947105 1337A 4.949672 1338A 4.961999 1339A 4.964781 1340A 4.972442 1341A 4.977721 1342A 4.982105 1343A 4.988761 1344A 4.990624 1345A 4.997590 1346A 4.998541 1347A 5.004594 1348A 5.015152 1349A 5.019566 1350A 5.026102 1351A 5.033365 1352A 5.035218 1353A 5.046399 1354A 5.054661 1355A 5.055428 1356A 5.063018 1357A 5.068872 1358A 5.076539 1359A 5.080896 1360A 5.086524 1361A 5.094593 1362A 5.096402 1363A 5.108611 1364A 5.110609 1365A 5.118930 1366A 5.119628 1367A 5.124681 1368A 5.129372 1369A 5.139627 1370A 5.149302 1371A 5.150236 1372A 5.157490 1373A 5.165374 1374A 5.168898 1375A 5.174544 1376A 5.180386 1377A 5.183623 1378A 5.190895 1379A 5.194672 1380A 5.200720 1381A 5.205253 1382A 5.215230 1383A 5.219735 1384A 5.223817 1385A 5.225860 1386A 5.233342 1387A 5.238519 1388A 5.252145 1389A 5.257008 1390A 5.265787 1391A 5.268137 1392A 5.276416 1393A 5.277820 1394A 5.289226 1395A 5.290759 1396A 5.299878 1397A 5.302372 1398A 5.312425 1399A 5.318941 1400A 5.324681 1401A 5.328258 1402A 5.332031 1403A 5.337609 1404A 5.342523 1405A 5.353196 1406A 5.357412 1407A 5.360005 1408A 5.366179 1409A 5.371157 1410A 5.379323 1411A 5.385511 1412A 5.395255 1413A 5.396094 1414A 5.405046 1415A 5.409409 1416A 5.419016 1417A 5.420990 1418A 5.434094 1419A 5.440205 1420A 5.442887 1421A 5.449128 1422A 5.458060 1423A 5.463833 1424A 5.474576 1425A 5.476422 1426A 5.485759 1427A 5.491400 1428A 5.495727 1429A 5.507060 1430A 5.508949 1431A 5.513516 1432A 5.518502 1433A 5.528614 1434A 5.535605 1435A 5.543725 1436A 5.549320 1437A 5.557715 1438A 5.560766 1439A 5.564047 1440A 5.576268 1441A 5.588942 1442A 5.595154 1443A 5.603454 1444A 5.604571 1445A 5.610313 1446A 5.618587 1447A 5.629165 1448A 5.632885 1449A 5.637714 1450A 5.642736 1451A 5.645826 1452A 5.653233 1453A 5.661803 1454A 5.666369 1455A 5.674712 1456A 5.676288 1457A 5.686179 1458A 5.691595 1459A 5.699838 1460A 5.702289 1461A 5.715548 1462A 5.721170 1463A 5.731303 1464A 5.740146 1465A 5.746852 1466A 5.748544 1467A 5.752951 1468A 5.761987 1469A 5.769807 1470A 5.779134 1471A 5.781999 1472A 5.794963 1473A 5.804697 1474A 5.814249 1475A 5.822864 1476A 5.829881 1477A 5.834895 1478A 5.838347 1479A 5.850625 1480A 5.855401 1481A 5.862117 1482A 5.867358 1483A 5.872594 1484A 5.883451 1485A 5.894981 1486A 5.898869 1487A 5.911850 1488A 5.927899 1489A 5.935707 1490A 5.941199 1491A 5.960707 1492A 5.975013 1493A 5.992569 1494A 5.999004 1495A 6.013761 1496A 6.018535 1497A 6.029516 1498A 6.045587 1499A 6.054488 1500A 6.061343 1501A 6.074311 1502A 6.086576 1503A 6.106259 1504A 6.130045 1505A 6.131174 1506A 6.141590 1507A 6.155882 1508A 6.164691 1509A 6.174430 1510A 6.196206 1511A 6.200693 1512A 6.207273 1513A 6.227912 1514A 6.260288 1515A 6.274008 1516A 6.292485 1517A 6.300964 1518A 6.313626 1519A 6.326363 1520A 6.340079 1521A 6.348820 1522A 6.356420 1523A 6.364354 1524A 6.367909 1525A 6.382068 1526A 6.384385 1527A 6.417724 1528A 6.448510 1529A 6.481781 1530A 6.491322 1531A 6.498482 1532A 6.509017 1533A 6.522476 1534A 6.532820 1535A 6.554025 1536A 6.561290 1537A 6.587424 1538A 6.600406 1539A 6.609378 1540A 6.619548 1541A 6.634991 1542A 6.665026 1543A 6.686582 1544A 6.708656 1545A 6.715166 1546A 6.745189 1547A 6.760630 1548A 6.774972 1549A 6.789576 1550A 6.796053 1551A 6.832258 1552A 6.848880 1553A 6.863475 1554A 6.879128 1555A 6.904842 1556A 6.913318 1557A 6.931000 1558A 6.956752 1559A 6.978787 1560A 7.003456 1561A 7.015892 1562A 7.024618 1563A 7.043151 1564A 7.083698 1565A 7.107958 1566A 7.167986 1567A 7.178183 1568A 7.212629 1569A 7.292031 1570A 7.303513 1571A 7.314291 1572A 7.384162 1573A 7.414823 1574A 7.448505 1575A 7.469513 1576A 7.501735 1577A 7.533948 1578A 7.545172 1579A 7.557669 1580A 7.624799 1581A 7.629324 1582A 7.668584 1583A 7.672093 1584A 7.727730 1585A 7.731524 1586A 7.769283 1587A 7.816679 1588A 7.845403 1589A 7.880234 1590A 7.909412 1591A 7.972188 1592A 7.980219 1593A 8.001204 1594A 8.051097 1595A 8.083912 1596A 8.139154 1597A 8.165601 1598A 8.253221 1599A 8.268333 1600A 8.313777 1601A 8.355975 1602A 8.378443 1603A 8.391025 1604A 8.449060 1605A 8.451755 1606A 8.482524 1607A 8.522328 1608A 8.581931 1609A 8.609675 1610A 8.693844 1611A 8.833451 1612A 8.898742 1613A 8.963091 1614A 9.108811 1615A 9.179145 1616A 9.349807 1617A 9.491452 1618A 9.597965 1619A 9.832038 1620A 10.129566 1621A 10.244387 1622A 10.287905 1623A 10.446968 1624A 10.538936 1625A 10.733453 1626A 10.835972 1627A 10.985919 1628A 11.321564 1629A 11.538875 1630A 11.990637 1631A 12.234118 1632A 12.235727 1633A 12.352388 1634A 12.512497 1635A 13.459578 1636A 13.727157 1637A 13.843062 1638A 14.167645 1639A 14.393957 1640A 16.349300 1641A 16.957626 1642A 17.559033 1643A 17.594493 1644A 17.916361 1645A 18.053828 1646A 18.986822 1647A 19.656646 1648A 21.019599 1649A 21.158947 1650A 52.080743 1651A 54.334894 1652A 54.599998 1653A 55.557178 1654A 55.959626 1655A 57.728276 1656A 59.296768 1657A 59.951615 1658A 68.134315 1659A 73.593612 Final Occupation by Irrep: A DOCC [ 38 ] NA [ 38 ] NB [ 38 ] @DF-RKS Final Energy: -422.77326655761340 => Energetics <= Nuclear Repulsion Energy = 542.8946446703497486 One-Electron Energy = -1633.2315579041196543 Two-Electron Energy = 714.7043179825780044 DFT Exchange-Correlation Energy = -47.1406713064216376 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -422.7732665576133968 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -184.1944307 185.0174713 0.8230406 Dipole Y : 55.4719573 -57.4210150 -1.9490577 Dipole Z : -342.0856316 346.8015125 4.7158810 Magnitude : 5.1687286 ------------------------------------------------------------------------------------ *** tstop() called on cpn3221 at Mon Jan 26 13:17:15 2026 Module time: user time = 9872.65 seconds = 164.54 minutes system time = 147.74 seconds = 2.46 minutes total time = 218 seconds = 3.63 minutes Total time: user time = 56468.80 seconds = 941.15 minutes system time = 1087.34 seconds = 18.12 minutes total time = 1306 seconds = 21.77 minutes --------------------------------------------------------- SAPT(DFT): Intermolecular Interaction Segment by Daniel G. A. Smith and Rob Parrish --------------------------------------------------------- ==> Algorithm <== SAPT DFT Functional PBE0 Monomer A GRAC Shift 0.060387 Monomer B GRAC Shift 0.060731 Delta HF True JK Algorithm DF ==> Preparing SAPT Data Cache <== ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 48 Memory [MiB]: 152103 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 21.1058 Fitting Condition: 1E-10 => Auxiliary Basis Set <= -AO BASIS SET INFORMATION: Name = ANONYMOUS10B4B062 Blend = AUG-CC-PVTZ-JKFIT + MB-SET-RI Total number of shells = 1046 Number of primitives = 1046 Number of AO = 4451 Number of SO = 3586 Maximum AM = 5 Spherical Harmonics = TRUE -Contraction Scheme: Atom Type All Primitives // Shells: ------ ------ -------------------------- 1 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 2 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 3 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 4 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 5 H 5s 4p 3d 2f // 5s 4p 3d 2f 6 H 5s 4p 3d 2f // 5s 4p 3d 2f 7 H 5s 4p 3d 2f // 5s 4p 3d 2f 8 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 9 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 10 H 5s 4p 3d 2f // 5s 4p 3d 2f 11 H 5s 4p 3d 2f // 5s 4p 3d 2f 12 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 13 H 5s 4p 3d 2f // 5s 4p 3d 2f 14 H 5s 4p 3d 2f // 5s 4p 3d 2f 15 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 16 H 5s 4p 3d 2f // 5s 4p 3d 2f 17 H 5s 4p 3d 2f // 5s 4p 3d 2f 18 H 5s 4p 3d 2f // 5s 4p 3d 2f 19 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 20 H 5s 4p 3d 2f // 5s 4p 3d 2f 21 H 5s 4p 3d 2f // 5s 4p 3d 2f 22 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 23 H 5s 4p 3d 2f // 5s 4p 3d 2f 24 H 5s 4p 3d 2f // 5s 4p 3d 2f 25 H 5s 4p 3d 2f // 5s 4p 3d 2f 26 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 27 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 28 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 29 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 30 H 5s 4p 3d 2f // 5s 4p 3d 2f 31 H 5s 4p 3d 2f // 5s 4p 3d 2f 32 H 5s 4p 3d 2f // 5s 4p 3d 2f 33 N 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 34 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 35 H 5s 4p 3d 2f // 5s 4p 3d 2f 36 H 5s 4p 3d 2f // 5s 4p 3d 2f 37 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 38 H 5s 4p 3d 2f // 5s 4p 3d 2f 39 H 5s 4p 3d 2f // 5s 4p 3d 2f 40 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 41 H 5s 4p 3d 2f // 5s 4p 3d 2f 42 H 5s 4p 3d 2f // 5s 4p 3d 2f 43 H 5s 4p 3d 2f // 5s 4p 3d 2f 44 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 45 H 5s 4p 3d 2f // 5s 4p 3d 2f 46 H 5s 4p 3d 2f // 5s 4p 3d 2f 47 C 11s 8p 6d 3f 2g // 11s 8p 6d 3f 2g 48 H 5s 4p 3d 2f // 5s 4p 3d 2f 49 H 5s 4p 3d 2f // 5s 4p 3d 2f 50 H 5s 4p 3d 2f // 5s 4p 3d 2f 51 RN 6s 6p 5d 4f 3g 2h // 6s 6p 5d 4f 3g 2h ==> AO Basis Functions <== [ ANONYMOUS10B4B062 ] spherical **** C 1 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 2 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 3 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** N 4 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** H 5 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 6 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 7 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** N 8 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** C 9 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 10 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 11 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 12 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 13 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 14 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 15 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 16 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 17 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 18 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 19 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 20 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 21 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 22 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 23 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 24 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 25 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 26 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 27 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** C 28 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** N 29 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** H 30 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 31 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 32 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** N 33 S 1 1.00 1102.86224530 1.00000000 S 1 1.00 370.98041153 1.00000000 S 1 1.00 136.73555938 1.00000000 S 1 1.00 50.75587192 1.00000000 S 1 1.00 20.53565610 1.00000000 S 1 1.00 7.83187372 1.00000000 S 1 1.00 3.47840639 1.00000000 S 1 1.00 1.45528566 1.00000000 S 1 1.00 0.63068989 1.00000000 S 1 1.00 0.27276596 1.00000000 P 1 1.00 93.54095407 1.00000000 P 1 1.00 29.52401953 1.00000000 P 1 1.00 10.91750299 1.00000000 P 1 1.00 4.34492890 1.00000000 P 1 1.00 1.82169126 1.00000000 P 1 1.00 0.75792424 1.00000000 P 1 1.00 0.28241469 1.00000000 D 1 1.00 16.41937893 1.00000000 D 1 1.00 5.01040494 1.00000000 D 1 1.00 1.97939719 1.00000000 D 1 1.00 0.78495772 1.00000000 D 1 1.00 0.28954066 1.00000000 F 1 1.00 1.79354240 1.00000000 F 1 1.00 0.60854240 1.00000000 G 1 1.00 1.23254240 1.00000000 S 1 1.00 0.11796807 1.00000000 P 1 1.00 0.10523223 1.00000000 D 1 1.00 0.10680039 1.00000000 F 1 1.00 0.20647622 1.00000000 G 1 1.00 0.49301696 1.00000000 **** C 34 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 35 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 36 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 37 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 38 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 39 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 40 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 41 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 42 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 43 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 44 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 45 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 46 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** C 47 S 1 1.00 1113.98677190 1.00000000 S 1 1.00 369.16234180 1.00000000 S 1 1.00 121.79275232 1.00000000 S 1 1.00 48.12711454 1.00000000 S 1 1.00 20.36507400 1.00000000 S 1 1.00 8.08835969 1.00000000 S 1 1.00 2.50686566 1.00000000 S 1 1.00 1.24385374 1.00000000 S 1 1.00 0.48449900 1.00000000 S 1 1.00 0.19185160 1.00000000 P 1 1.00 102.99176249 1.00000000 P 1 1.00 28.13259401 1.00000000 P 1 1.00 9.83643182 1.00000000 P 1 1.00 3.34905450 1.00000000 P 1 1.00 1.49476186 1.00000000 P 1 1.00 0.57690109 1.00000000 P 1 1.00 0.20320063 1.00000000 D 1 1.00 10.59406836 1.00000000 D 1 1.00 3.59971954 1.00000000 D 1 1.00 1.33556911 1.00000000 D 1 1.00 0.51949765 1.00000000 D 1 1.00 0.19954125 1.00000000 F 1 1.00 1.19486634 1.00000000 F 1 1.00 0.41586634 1.00000000 G 1 1.00 0.85886634 1.00000000 S 1 1.00 0.07596927 1.00000000 P 1 1.00 0.07157292 1.00000000 D 1 1.00 0.07664464 1.00000000 F 1 1.00 0.14473988 1.00000000 G 1 1.00 0.34354654 1.00000000 **** H 48 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 49 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** H 50 S 1 1.00 9.53024933 1.00000000 S 1 1.00 1.91745062 1.00000000 S 1 1.00 0.68424049 1.00000000 S 1 1.00 0.28413256 1.00000000 P 1 1.00 2.91332320 1.00000000 P 1 1.00 1.26212054 1.00000000 P 1 1.00 0.50199776 1.00000000 D 1 1.00 2.31353291 1.00000000 D 1 1.00 0.71290724 1.00000000 F 1 1.00 1.65657261 1.00000000 S 1 1.00 0.11798675 1.00000000 P 1 1.00 0.19966536 1.00000000 D 1 1.00 0.21967992 1.00000000 F 1 1.00 0.66262904 1.00000000 **** RN 51 S 1 1.00 8.00000000 1.00000000 S 1 1.00 3.47826000 1.00000000 S 1 1.00 1.51228000 1.00000000 S 1 1.00 0.65750000 1.00000000 S 1 1.00 0.28580000 1.00000000 S 1 1.00 0.12400000 1.00000000 P 1 1.00 8.00000000 1.00000000 P 1 1.00 3.47826000 1.00000000 P 1 1.00 1.51228000 1.00000000 P 1 1.00 0.65750000 1.00000000 P 1 1.00 0.28580000 1.00000000 P 1 1.00 0.12400000 1.00000000 D 1 1.00 5.00000000 1.00000000 D 1 1.00 2.17000000 1.00000000 D 1 1.00 0.94000000 1.00000000 D 1 1.00 0.41000000 1.00000000 D 1 1.00 0.18000000 1.00000000 F 1 1.00 3.50000000 1.00000000 F 1 1.00 1.52000000 1.00000000 F 1 1.00 0.66000000 1.00000000 F 1 1.00 0.29000000 1.00000000 G 1 1.00 2.50000000 1.00000000 G 1 1.00 1.00000000 1.00000000 G 1 1.00 0.40000000 1.00000000 H 1 1.00 1.50000000 1.00000000 H 1 1.00 0.60000000 1.00000000 **** ==> E10 Electostatics <== Elst10,r 89.05452199 [mEh] ==> E10 Exchange <== Exch10(S^2) 18.62822191 [mEh] Exch10 18.71234315 [mEh] ==> E20 Induction <== => Uncoupled Induction <= Ind20,u (A<-B) -6.63979719 [mEh] Ind20,u (A->B) -9.93664896 [mEh] Ind20,u -16.57644615 [mEh] Exch-Ind20,u (A<-B) 2.06286986 [mEh] Exch-Ind20,u (A->B) 4.15948280 [mEh] Exch-Ind20,u 6.22235265 [mEh] => Coupled Induction <= --------------------------------------------------- SAPT Coupled Induction Solver --------------------------------------------------- Maxiter = 20 Convergence = 1.000E-08 --------------------------------------------------- Iter (A<-B) (B->A) Time [s] --------------------------------------------------- Guess 5.794896e-01 5.741693e-01 26 1 1.116189e-01 1.383642e-01 51 2 3.441681e-02 3.386127e-02 78 3 1.229173e-02 1.491647e-02 104 4 3.795664e-03 4.606776e-03 130 5 1.031526e-03 1.065795e-03 156 6 3.208181e-04 3.145734e-04 183 7 9.242139e-05 7.696375e-05 209 8 3.037587e-05 3.080473e-05 235 9 9.153013e-06 8.779637e-06 261 10 2.278299e-06 2.123585e-06 287 11 6.258487e-07 5.648410e-07 313 12 1.677120e-07 1.669314e-07 339 13 4.983005e-08 5.094143e-08 366 14 1.229844e-08 1.417383e-08 392 15 3.092481e-09* 3.089421e-09* 418 --------------------------------------------------- Ind20,r (A<-B) -5.61869507 [mEh] Ind20,r (A->B) -8.43930127 [mEh] Ind20,r -14.05799634 [mEh] Exch-Ind20,r (A<-B) 2.27813162 [mEh] Exch-Ind20,r (A->B) 4.54573861 [mEh] Exch-Ind20,r 6.82387023 [mEh] => Loading Basis Set <= Name: ANONYMOUSCFF0C1F2 Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1-3, 9, 12, 15, 19, 22, 26-28, 34, 37, 40, 44, 47 entry C line 148 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 4, 8, 29, 33 entry N line 206 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 5-7, 10-11, 13-14, 16-18, 20-21, 23-25, 30-32, 35-36, 38-39, 41-43, 45-46, 48-50 entry H line 30 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs atoms 51 entry RN line 79 file /home/henry710257/anaconda3/envs/psi4/share/psi4/basis/mb-set-ri.gbs ==> E20 Dispersion (CHF FDDS) <== Legendre Points: 10 Lambda Shift: 0.300 Fxc Kernal: ALDA (P|Fxc|Q) Thresh: 1.000e-06 DFHelper Memory: AOs need 60.421 GiB; user supplied 186.265 GiB. SCF_SUBTYPE=INCORE selected. In-core MEM_DF algorithm will be used. Using in-core AOs. ==> DFHelper <== NBF: 1659 NAux: 3626 Schwarz Cutoff: 1E-12 Mask sparsity (%): 21 DFH Avail. Memory [GiB]: 186.265 OpenMP threads: 48 Algorithm: DIRECT AO Core: True MO Core: False Hold Metric: False Metric Power: 0.000 Fitting Condition: 1E-12 Q Shell Max: 11 DFHelper Memory: AOs need 76.114 GiB; user supplied 186.265 GiB. SCF_SUBTYPE=INCORE selected. In-core MEM_DF algorithm will be used. Using in-core AOs.