ACHIESA

Output Au10 cluster DFT calculation

Feb 1st, 2017
246
Never
Not a member of Pastebin yet? Sign Up, it unlocks many cool features!
  1. argument 1 = Au10.nw
  2.  
  3.  
  4.  
  5.  
  6. Northwest Computational Chemistry Package (NWChem) 6.6
  7. ------------------------------------------------------
  8.  
  9.  
  10. Environmental Molecular Sciences Laboratory
  11. Pacific Northwest National Laboratory
  12. Richland, WA 99352
  13.  
  14. Copyright (c) 1994-2015
  15. Pacific Northwest National Laboratory
  16. Battelle Memorial Institute
  17.  
  18. NWChem is an open-source computational chemistry package
  19. distributed under the terms of the
  20. Educational Community License (ECL) 2.0
  21. A copy of the license is included with this distribution
  22. in the LICENSE.TXT file
  23.  
  24. ACKNOWLEDGMENT
  25. --------------
  26.  
  27. This software and its documentation were developed at the
  28. EMSL at Pacific Northwest National Laboratory, a multiprogram
  29. national laboratory, operated for the U.S. Department of Energy
  30. by Battelle under Contract Number DE-AC05-76RL01830. Support
  31. for this work was provided by the Department of Energy Office
  32. of Biological and Environmental Research, Office of Basic
  33. Energy Sciences, and the Office of Advanced Scientific Computing.
  34.  
  35.  
  36. Job information
  37. ---------------
  38.  
  39. hostname = jrc0114
  40. program = /homeb/jiff46/jiff4602/nwchem-6.6/bin/LINUX64/nwchem
  41. date = Wed Feb 1 15:13:23 2017
  42.  
  43. compiled = Fri_Jan_20_19:13:05_2017
  44. source = /homeb/jiff46/jiff4602/nwchem-6.6
  45. nwchem branch = 6.6
  46. nwchem revision = 27646
  47. ga revision = 10587
  48. input = Au10.nw
  49. prefix = C6H4S2.
  50. data base = ./C6H4S2.db
  51. status = startup
  52. nproc = 1024
  53. time left = -1s
  54.  
  55.  
  56.  
  57. Memory information
  58. ------------------
  59.  
  60. heap = 65535998 doubles = 500.0 Mbytes
  61. stack = 65535995 doubles = 500.0 Mbytes
  62. global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack)
  63. total = 262143993 doubles = 2000.0 Mbytes
  64. verify = yes
  65. hardfail = no
  66.  
  67.  
  68. Directory information
  69. ---------------------
  70.  
  71. 0 permanent = .
  72. 0 scratch = .
  73.  
  74.  
  75.  
  76.  
  77. NWChem Input Module
  78. -------------------
  79.  
  80.  
  81. C6H4S2 between Au10 leads
  82. -------------------------
  83.  
  84. Scaling coordinates for geometry "geometry" by 1.889725989
  85. (inverse scale = 0.529177249)
  86.  
  87. Turning off AUTOSYM since
  88. SYMMETRY directive was detected!
  89.  
  90.  
  91.  
  92. Geometry "geometry" -> ""
  93. -------------------------
  94.  
  95. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  96.  
  97. No. Tag Charge X Y Z
  98. ---- ---------------- ---------- -------------- -------------- --------------
  99. 1 Au 79.0000 0.00000000 0.00000000 3.53251935
  100. 2 Au 79.0000 -1.44214500 -0.83262280 1.17750645
  101. 3 Au 79.0000 1.44214500 -0.83262280 1.17750645
  102. 4 Au 79.0000 0.00000000 1.66524560 1.17750645
  103. 5 Au 79.0000 -2.88429000 -1.66524560 -1.17750645
  104. 6 Au 79.0000 0.00000000 -1.66524560 -1.17750645
  105. 7 Au 79.0000 2.88429000 -1.66524560 -1.17750645
  106. 8 Au 79.0000 -1.44214500 0.83262280 -1.17750645
  107. 9 Au 79.0000 1.44214500 0.83262280 -1.17750645
  108. 10 Au 79.0000 0.00000000 3.33049120 -1.17750645
  109.  
  110. Atomic Mass
  111. -----------
  112.  
  113. Au 196.966600
  114.  
  115.  
  116. Effective nuclear repulsion energy (a.u.) 41277.7440885627
  117.  
  118. Nuclear Dipole moment (a.u.)
  119. ----------------------------
  120. X Y Z
  121. ---------------- ---------------- ----------------
  122. 0.0000000000 0.0000000000 0.0000000000
  123.  
  124.  
  125. XYZ format geometry
  126. -------------------
  127. 10
  128. geometry
  129. Au 0.00000000 0.00000000 3.53251935
  130. Au -1.44214500 -0.83262280 1.17750645
  131. Au 1.44214500 -0.83262280 1.17750645
  132. Au 0.00000000 1.66524560 1.17750645
  133. Au -2.88429000 -1.66524560 -1.17750645
  134. Au 0.00000000 -1.66524560 -1.17750645
  135. Au 2.88429000 -1.66524560 -1.17750645
  136. Au -1.44214500 0.83262280 -1.17750645
  137. Au 1.44214500 0.83262280 -1.17750645
  138. Au 0.00000000 3.33049120 -1.17750645
  139.  
  140. ==============================================================================
  141. internuclear distances
  142. ------------------------------------------------------------------------------
  143. center one | center two | atomic units | angstroms
  144. ------------------------------------------------------------------------------
  145. 2 Au | 1 Au | 5.45052 | 2.88429
  146. 3 Au | 1 Au | 5.45052 | 2.88429
  147. 3 Au | 2 Au | 5.45052 | 2.88429
  148. 4 Au | 1 Au | 5.45052 | 2.88429
  149. 4 Au | 2 Au | 5.45052 | 2.88429
  150. 4 Au | 3 Au | 5.45052 | 2.88429
  151. 5 Au | 2 Au | 5.45052 | 2.88429
  152. 6 Au | 2 Au | 5.45052 | 2.88429
  153. 6 Au | 3 Au | 5.45052 | 2.88429
  154. 6 Au | 5 Au | 5.45052 | 2.88429
  155. 7 Au | 3 Au | 5.45052 | 2.88429
  156. 7 Au | 6 Au | 5.45052 | 2.88429
  157. 8 Au | 2 Au | 5.45052 | 2.88429
  158. 8 Au | 4 Au | 5.45052 | 2.88429
  159. 8 Au | 5 Au | 5.45052 | 2.88429
  160. 8 Au | 6 Au | 5.45052 | 2.88429
  161. 9 Au | 3 Au | 5.45052 | 2.88429
  162. 9 Au | 4 Au | 5.45052 | 2.88429
  163. 9 Au | 6 Au | 5.45052 | 2.88429
  164. 9 Au | 7 Au | 5.45052 | 2.88429
  165. 9 Au | 8 Au | 5.45052 | 2.88429
  166. 10 Au | 4 Au | 5.45052 | 2.88429
  167. 10 Au | 8 Au | 5.45052 | 2.88429
  168. 10 Au | 9 Au | 5.45052 | 2.88429
  169. ------------------------------------------------------------------------------
  170. number of included internuclear distances: 24
  171. ==============================================================================
  172.  
  173.  
  174.  
  175. ==============================================================================
  176. internuclear angles
  177. ------------------------------------------------------------------------------
  178. center 1 | center 2 | center 3 | degrees
  179. ------------------------------------------------------------------------------
  180. 2 Au | 1 Au | 3 Au | 60.00
  181. 2 Au | 1 Au | 4 Au | 60.00
  182. 3 Au | 1 Au | 4 Au | 60.00
  183. 2 Au | 1 Au | 3 Au | 60.00
  184. 2 Au | 1 Au | 4 Au | 60.00
  185. 1 Au | 2 Au | 5 Au | 180.00
  186. 1 Au | 2 Au | 6 Au | 120.00
  187. 1 Au | 2 Au | 8 Au | 120.00
  188. 2 Au | 4 Au | 3 Au | 60.00
  189. 3 Au | 2 Au | 5 Au | 120.00
  190. 2 Au | 6 Au | 3 Au | 60.00
  191. 3 Au | 2 Au | 8 Au | 90.00
  192. 4 Au | 2 Au | 5 Au | 120.00
  193. 4 Au | 2 Au | 6 Au | 90.00
  194. 2 Au | 8 Au | 4 Au | 60.00
  195. 5 Au | 2 Au | 6 Au | 60.00
  196. 5 Au | 2 Au | 8 Au | 60.00
  197. 6 Au | 2 Au | 8 Au | 60.00
  198. 3 Au | 1 Au | 2 Au | 60.00
  199. 3 Au | 1 Au | 4 Au | 60.00
  200. 1 Au | 3 Au | 6 Au | 120.00
  201. 1 Au | 3 Au | 7 Au | 180.00
  202. 1 Au | 3 Au | 9 Au | 120.00
  203. 3 Au | 4 Au | 2 Au | 60.00
  204. 3 Au | 6 Au | 2 Au | 60.00
  205. 2 Au | 3 Au | 7 Au | 120.00
  206. 2 Au | 3 Au | 9 Au | 90.00
  207. 4 Au | 3 Au | 6 Au | 90.00
  208. 4 Au | 3 Au | 7 Au | 120.00
  209. 3 Au | 9 Au | 4 Au | 60.00
  210. 6 Au | 3 Au | 7 Au | 60.00
  211. 6 Au | 3 Au | 9 Au | 60.00
  212. 7 Au | 3 Au | 9 Au | 60.00
  213. 4 Au | 1 Au | 2 Au | 60.00
  214. 4 Au | 1 Au | 3 Au | 60.00
  215. 1 Au | 4 Au | 8 Au | 120.00
  216. 1 Au | 4 Au | 9 Au | 120.00
  217. 1 Au | 4 Au | 10 Au | 180.00
  218. 2 Au | 4 Au | 3 Au | 60.00
  219. 4 Au | 8 Au | 2 Au | 60.00
  220. 2 Au | 4 Au | 9 Au | 90.00
  221. 2 Au | 4 Au | 10 Au | 120.00
  222. 3 Au | 4 Au | 8 Au | 90.00
  223. 4 Au | 9 Au | 3 Au | 60.00
  224. 3 Au | 4 Au | 10 Au | 120.00
  225. 8 Au | 4 Au | 9 Au | 60.00
  226. 8 Au | 4 Au | 10 Au | 60.00
  227. 9 Au | 4 Au | 10 Au | 60.00
  228. 5 Au | 2 Au | 6 Au | 60.00
  229. 5 Au | 2 Au | 8 Au | 60.00
  230. 5 Au | 8 Au | 6 Au | 60.00
  231. 2 Au | 6 Au | 3 Au | 60.00
  232. 6 Au | 2 Au | 5 Au | 60.00
  233. 2 Au | 6 Au | 7 Au | 120.00
  234. 6 Au | 2 Au | 8 Au | 60.00
  235. 2 Au | 6 Au | 9 Au | 90.00
  236. 3 Au | 6 Au | 5 Au | 120.00
  237. 6 Au | 3 Au | 7 Au | 60.00
  238. 3 Au | 6 Au | 8 Au | 90.00
  239. 6 Au | 3 Au | 9 Au | 60.00
  240. 5 Au | 6 Au | 7 Au | 180.00
  241. 6 Au | 8 Au | 5 Au | 60.00
  242. 5 Au | 6 Au | 9 Au | 120.00
  243. 7 Au | 6 Au | 8 Au | 120.00
  244. 6 Au | 9 Au | 7 Au | 60.00
  245. 8 Au | 6 Au | 9 Au | 60.00
  246. 7 Au | 3 Au | 6 Au | 60.00
  247. 7 Au | 3 Au | 9 Au | 60.00
  248. 7 Au | 9 Au | 6 Au | 60.00
  249. 2 Au | 8 Au | 4 Au | 60.00
  250. 8 Au | 2 Au | 5 Au | 60.00
  251. 8 Au | 2 Au | 6 Au | 60.00
  252. 2 Au | 8 Au | 9 Au | 90.00
  253. 2 Au | 8 Au | 10 Au | 120.00
  254. 4 Au | 8 Au | 5 Au | 120.00
  255. 4 Au | 8 Au | 6 Au | 90.00
  256. 8 Au | 4 Au | 9 Au | 60.00
  257. 8 Au | 4 Au | 10 Au | 60.00
  258. 5 Au | 8 Au | 6 Au | 60.00
  259. 5 Au | 8 Au | 9 Au | 120.00
  260. 5 Au | 8 Au | 10 Au | 180.00
  261. 8 Au | 6 Au | 9 Au | 60.00
  262. 6 Au | 8 Au | 10 Au | 120.00
  263. 8 Au | 10 Au | 9 Au | 60.00
  264. 3 Au | 9 Au | 4 Au | 60.00
  265. 9 Au | 3 Au | 6 Au | 60.00
  266. 9 Au | 3 Au | 7 Au | 60.00
  267. 3 Au | 9 Au | 8 Au | 90.00
  268. 3 Au | 9 Au | 10 Au | 120.00
  269. 4 Au | 9 Au | 6 Au | 90.00
  270. 4 Au | 9 Au | 7 Au | 120.00
  271. 9 Au | 4 Au | 8 Au | 60.00
  272. 9 Au | 4 Au | 10 Au | 60.00
  273. 6 Au | 9 Au | 7 Au | 60.00
  274. 9 Au | 6 Au | 8 Au | 60.00
  275. 6 Au | 9 Au | 10 Au | 120.00
  276. 7 Au | 9 Au | 8 Au | 120.00
  277. 7 Au | 9 Au | 10 Au | 180.00
  278. 9 Au | 10 Au | 8 Au | 60.00
  279. 10 Au | 4 Au | 8 Au | 60.00
  280. 10 Au | 4 Au | 9 Au | 60.00
  281. 8 Au | 10 Au | 9 Au | 60.00
  282. ------------------------------------------------------------------------------
  283. number of included internuclear angles: 102
  284. ==============================================================================
  285.  
  286.  
  287.  
  288.  
  289. **** WARNING Zero Coefficient **** on atom " Au"
  290. angular momentum value: 0 standard basis set name: "lanl2dz ecp"
  291. input line that generated warning:
  292. 1199: 0.2826000 0.0000000 1.3064399
  293.  
  294. Basis "ao basis" -> "" (spherical)
  295. -----
  296. Au (Gold)
  297. ---------
  298. Exponent Coefficients
  299. -------------- ---------------------------------------------------------
  300. 1 S 2.80900000E+00 -1.202156
  301. 1 S 1.59500000E+00 1.674158
  302. 1 S 5.32700000E-01 0.352659
  303.  
  304. 2 S 2.80900000E+00 1.160848
  305. 2 S 1.59500000E+00 -1.864285
  306. 2 S 5.32700000E-01 -1.035623
  307. 2 S 2.82600000E-01 1.306440
  308.  
  309. 3 S 5.98000000E-02 1.000000
  310.  
  311. 4 P 3.68400000E+00 -0.280268
  312. 4 P 1.66600000E+00 0.781840
  313. 4 P 5.98900000E-01 0.480478
  314.  
  315. 5 P 6.83800000E-01 -0.095208
  316. 5 P 9.77000000E-02 1.029915
  317.  
  318. 6 P 2.79000000E-02 1.000000
  319.  
  320. 7 D 1.28700000E+00 0.584427
  321. 7 D 4.33500000E-01 0.529816
  322.  
  323. 8 D 1.39600000E-01 1.000000
  324.  
  325.  
  326.  
  327. Summary of "ao basis" -> "" (spherical)
  328. ------------------------------------------------------------------------------
  329. Tag Description Shells Functions and Types
  330. ---------------- ------------------------------ ------ ---------------------
  331. Au lanl2dz ecp 8 22 3s3p2d
  332.  
  333.  
  334. ECP "ecp basis" -> "" (spherical)
  335. -----
  336. Au (Gold) Replaces 60 electrons
  337. ----------------------------------
  338. R-exponent Exponent Coefficients
  339. ------------ ---------------------------------------------------------
  340. 1 U L 1.00 622.628796 -60.000000
  341. 1 U L 2.00 136.284361 -555.529231
  342. 1 U L 2.00 33.154978 -168.001978
  343. 1 U L 2.00 9.989489 -63.039987
  344. 1 U L 2.00 3.048131 -4.251668
  345.  
  346. 2 U-s 0.00 194.737430 3.000000
  347. 2 U-s 1.00 351.532745 38.602088
  348. 2 U-s 2.00 122.327040 864.837073
  349. 2 U-s 2.00 32.091462 374.993552
  350. 2 U-s 2.00 5.245181 289.791010
  351. 2 U-s 2.00 4.491622 -152.453277
  352.  
  353. 3 U-p 0.00 420.615880 2.000000
  354. 3 U-p 1.00 109.441781 73.888562
  355. 3 U-p 2.00 34.171428 326.672987
  356. 3 U-p 2.00 5.987975 126.581459
  357.  
  358. 4 U-d 0.00 219.266616 3.000000
  359. 4 U-d 1.00 122.729779 55.679315
  360. 4 U-d 2.00 63.106337 449.198734
  361. 4 U-d 2.00 18.368452 215.026909
  362. 4 U-d 2.00 4.497284 64.084099
  363.  
  364. 5 U-f 0.00 108.550604 4.000000
  365. 5 U-f 1.00 56.479553 51.806534
  366. 5 U-f 2.00 29.206916 231.218311
  367. 5 U-f 2.00 9.544054 119.004739
  368. 5 U-f 2.00 2.896512 15.342419
  369.  
  370. smearing value not found; defaulting to 1d-3 Hartree.
  371.  
  372. NWChem DFT Module
  373. -----------------
  374.  
  375.  
  376. C6H4S2 between Au10 leads
  377.  
  378.  
  379.  
  380.  
  381. Summary of "ao basis" -> "ao basis" (spherical)
  382. ------------------------------------------------------------------------------
  383. Tag Description Shells Functions and Types
  384. ---------------- ------------------------------ ------ ---------------------
  385. Au lanl2dz ecp 8 22 3s3p2d
  386.  
  387.  
  388. Caching 1-el integrals
  389.  
  390. General Information
  391. -------------------
  392. SCF calculation type: DFT
  393. Wavefunction type: closed shell.
  394. No. of atoms : 10
  395. No. of electrons : 190
  396. Alpha electrons : 95
  397. Beta electrons : 95
  398. Charge : 0
  399. Spin multiplicity: 1
  400. Use of symmetry is: off; symmetry adaption is: off
  401. Maximum number of iterations: 990
  402. This is a Direct SCF calculation.
  403. AO basis - number of functions: 220
  404. number of shells: 80
  405. Convergence on energy requested: 1.00D-06
  406. Convergence on density requested: 1.00D-05
  407. Convergence on gradient requested: 5.00D-04
  408.  
  409. XC Information
  410. --------------
  411. Slater Exchange Functional 1.000 local
  412. VWN V Correlation Functional 1.000 local
  413.  
  414. Grid Information
  415. ----------------
  416. Grid used for XC integration: fine
  417. Radial quadrature: Mura-Knowles
  418. Angular quadrature: Lebedev.
  419. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  420. --- ---------- --------- --------- ---------
  421. Au 1.35 141 19.0 974
  422. Grid pruning is: on
  423. Number of quadrature shells: 1410
  424. Spatial weights used: Erf1
  425.  
  426. Convergence Information
  427. -----------------------
  428. Convergence aids based upon iterative change in
  429. total energy or number of iterations.
  430. Levelshifting, if invoked, occurs when the
  431. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  432. DIIS, if invoked, will attempt to extrapolate
  433. using up to (NFOCK): 10 stored Fock matrices.
  434.  
  435. Damping(40%) Levelshifting(0.5) DIIS
  436. --------------- ------------------- ---------------
  437. dE on: 0.10+100 ASAP start
  438. dE off: 0.10D-02 990 iters 990 iters
  439.  
  440. Smearing applied: 0.10D-02 (hartree)
  441.  
  442. Screening Tolerance Information
  443. -------------------------------
  444. Density screening/tol_rho: 1.00D-10
  445. AO Gaussian exp screening on grid/accAOfunc: 14
  446. CD Gaussian exp screening on grid/accCDfunc: 20
  447. XC Gaussian exp screening on grid/accXCfunc: 20
  448. Schwarz screening/accCoul: 1.00D-08
  449.  
  450.  
  451. WARNING : Found 10 linear dependencies
  452. S eigenvalue threshold: 1.00000E-05
  453. Smallest S eigenvalue : -1.31453E-01
  454. Largest S eigenvalue : -6.83525E-02
  455.  
  456.  
  457. !! The overlap matrix has 10 vectors deemed linearly dependent with
  458. eigenvalues:
  459. -1.31D-01-1.22D-01-1.16D-01-9.44D-02-9.32D-02-8.51D-02-8.16D-02-7.94D-02
  460. -7.54D-02-6.84D-02
  461.  
  462.  
  463. Superposition of Atomic Density Guess
  464. -------------------------------------
  465.  
  466. Sum of atomic energies: -1586.16318547
  467. Time after variat. SCF: 1.6
  468.  
  469. ---------------------------------------------
  470. Total Density - Mulliken Population Analysis
  471. ---------------------------------------------
  472.  
  473. Atom Charge Shell Charges
  474. ----------- ------ -------------------------------------------------------
  475. 1 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
  476. 2 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
  477. 3 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
  478. 4 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
  479. 5 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
  480. 6 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
  481. 7 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
  482. 8 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
  483. 9 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
  484. 10 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
  485. Time prior to 1st pass: 1.7
  486. sigma= .10D-02 eFermi= -0.27718 T*S= 0.00E+00 nel(1)= 190.00 nel(
  487.  
  488. Memory utilization after 1st SCF pass:
  489. Heap Space remaining (MW): 65.52 65520862
  490. Stack Space remaining (MW): 65.53 65534412
  491.  
  492. convergence iter energy DeltaE RMS-Dens Diis-err time
  493. ---------------- ----- ----------------- --------- --------- --------- ------
  494. d=40,ls=0.0,diis 1 -494.6026075258 -2.88D+03 6.23D+00 2.96D+05 8.5
  495. Grid integrated density: 193.223835840478
  496. Requested integration accuracy: 0.10E-06
  497. sigma= .10D-02 eFermi= -0.90667 T*S= 0.00E+00 nel(1)= 190.00 nel(
  498. d=40,ls=0.0,diis 2 -1145.6155261876 -6.51D+02 2.06D+00 1.44D+05 8.8
  499. Grid integrated density: 192.242129438493
  500. Requested integration accuracy: 0.10E-06
  501. sigma= .10D-02 eFermi= -1.27848 T*S= 0.00E+00 nel(1)= 190.00 nel(
  502. d=40,ls=0.0,diis 3 -1399.9832984859 -2.54D+02 4.33D+00 2.29D+05 9.2
  503. Grid integrated density: 191.557322511585
  504. Requested integration accuracy: 0.10E-06
  505. sigma= .10D-02 eFermi= -1.47208 T*S= 0.00E+00 nel(1)= 190.00 nel(
  506. d=40,ls=0.0,diis 4 -1403.7510211526 -3.77D+00 1.66D+00 3.29D+05 9.5
  507. Grid integrated density: 190.796495532492
  508. Requested integration accuracy: 0.10E-06
  509. sigma= .10D-02 eFermi= -1.72767 T*S= 0.00E+00 nel(1)= 190.00 nel(
  510. d=40,ls=0.0,diis 5 -1356.0482794945 4.77D+01 1.61D+00 3.46D+05 9.9
  511. Grid integrated density: 190.480378600872
  512. Requested integration accuracy: 0.10E-06
  513. sigma= .10D-02 eFermi= -1.87199 T*S= 0.00E+00 nel(1)= 190.00 nel(
  514. d=40,ls=0.0,diis 6 -1317.6601070348 3.84D+01 1.68D+00 3.23D+05 10.2
  515. Grid integrated density: 192.509803700233
  516. Requested integration accuracy: 0.10E-06
  517. sigma= .10D-02 eFermi= -1.79021 T*S= 0.00E+00 nel(1)= 190.00 nel(
  518. d=40,ls=0.0,diis 7 -1276.5010754138 4.12D+01 1.72D+00 3.11D+05 10.6
  519. Grid integrated density: 192.591520230803
  520. Requested integration accuracy: 0.10E-06
  521. sigma= .10D-02 eFermi= -1.68225 T*S= 0.00E+00 nel(1)= 190.00 nel(
  522. d=40,ls=0.0,diis 8 -1328.6456015941 -5.21D+01 1.30D+00 2.98D+05 10.9
  523. Grid integrated density: 191.653059551086
  524. Requested integration accuracy: 0.10E-06
  525. sigma= .10D-02 eFermi= -1.69789 T*S= -1.74E-23 nel(1)= 190.00 nel(
  526. d=40,ls=0.0,diis 9 -1335.8338594935 -7.19D+00 1.20D+00 3.29D+05 11.3
  527. Grid integrated density: 191.365618167810
  528. Requested integration accuracy: 0.10E-06
  529. sigma= .10D-02 eFermi= -1.73366 T*S= 0.00E+00 nel(1)= 190.00 nel(
  530. d=40,ls=0.0,diis 10 -1307.3962885912 2.84D+01 1.99D+00 3.36D+05 11.6
  531. Grid integrated density: 191.424778994725
  532. Requested integration accuracy: 0.10E-06
  533. sigma= .10D-02 eFermi= -1.25103 T*S= -5.53E-12 nel(1)= 190.00 nel(
  534. d=40,ls=0.0,diis 11 -1276.8597744809 3.05D+01 1.97D+00 3.28D+05 11.9
  535. Grid integrated density: 193.581013853504
  536. Requested integration accuracy: 0.10E-06
  537. sigma= .10D-02 eFermi= -0.72429 T*S= -6.09E-08 nel(1)= 190.00 nel(
  538. d=40,ls=0.0,diis 12 -1261.4987630010 1.54D+01 2.12D+00 2.97D+05 12.3
  539. Grid integrated density: 192.806106349253
  540. Requested integration accuracy: 0.10E-06
  541. sigma= .10D-02 eFermi= -0.07077 T*S= -1.35E-15 nel(1)= 190.00 nel(
  542. d=40,ls=0.0,diis 13 -1352.8227577322 -9.13D+01 1.74D+00 2.80D+05 12.6
  543. Grid integrated density: 192.140788689079
  544. Requested integration accuracy: 0.10E-06
  545. sigma= .10D-02 eFermi= -0.73357 T*S= -1.69E-23 nel(1)= 190.00 nel(
  546. d=40,ls=0.0,diis 14 -1311.5871135086 4.12D+01 1.30D+00 2.94D+05 12.9
  547. Grid integrated density: 192.019199975081
  548. Requested integration accuracy: 0.10E-06
  549. sigma= .10D-02 eFermi= -0.42832 T*S= -1.15E-13 nel(1)= 190.00 nel(
  550. d=40,ls=0.0,diis 15 -1338.5314134128 -2.69D+01 1.67D+00 3.19D+05 13.3
  551. Grid integrated density: 192.642054887038
  552. Requested integration accuracy: 0.10E-06
  553. sigma= .10D-02 eFermi= -0.31218 T*S= 0.00E+00 nel(1)= 190.00 nel(
  554. d=40,ls=0.0,diis 16 -1321.1619183301 1.74D+01 1.67D+00 3.24D+05 13.6
  555. Grid integrated density: 192.241642537101
  556. Requested integration accuracy: 0.10E-06
  557. sigma= .10D-02 eFermi= -0.66107 T*S= -9.04E-04 nel(1)= 190.00 nel(
  558. d=40,ls=0.0,diis 17 -1327.5610891738 -6.40D+00 2.34D+00 2.88D+05 13.9
  559. Grid integrated density: 192.858857240476
  560. Requested integration accuracy: 0.10E-06
  561. sigma= .10D-02 eFermi= -0.86445 T*S= -5.12E-13 nel(1)= 190.00 nel(
  562. d=40,ls=0.0,diis 18 -1365.0116889650 -3.75D+01 1.77D+00 2.92D+05 14.2
  563. Grid integrated density: 191.887547057179
  564. Requested integration accuracy: 0.10E-06
  565. sigma= .10D-02 eFermi= -0.77153 T*S= -2.69E-12 nel(1)= 190.00 nel(
  566. d=40,ls=0.0,diis 19 -1376.7254815531 -1.17D+01 1.47D+00 3.07D+05 14.6
  567. Grid integrated density: 191.638273700505
  568. Requested integration accuracy: 0.10E-06
  569. sigma= .10D-02 eFermi= -0.53184 T*S= -5.72E-08 nel(1)= 190.00 nel(
  570. d=40,ls=0.0,diis 20 -1357.0074461122 1.97D+01 1.96D+00 3.29D+05 14.9
  571. Grid integrated density: 192.529744826428
  572. Requested integration accuracy: 0.10E-06
  573. sigma= .10D-02 eFermi= -0.56220 T*S= 0.00E+00 nel(1)= 190.00 nel(
  574. d=40,ls=0.0,diis 21 -1332.1556829444 2.49D+01 1.84D+00 3.30D+05 15.3
  575. Grid integrated density: 192.585946451994
  576. Requested integration accuracy: 0.10E-06
  577. sigma= .10D-02 eFermi= -0.63207 T*S= 0.00E+00 nel(1)= 190.00 nel(
  578. d=40,ls=0.0,diis 22 -1328.8663031011 3.29D+00 1.92D+00 3.01D+05 15.6
  579. Grid integrated density: 192.344520645525
  580. Requested integration accuracy: 0.10E-06
  581. sigma= .10D-02 eFermi= -1.03931 T*S= 0.00E+00 nel(1)= 190.00 nel(
  582. d=40,ls=0.0,diis 23 -1323.1822313488 5.68D+00 1.82D+00 3.10D+05 15.9
  583. Grid integrated density: 191.835569515804
  584. Requested integration accuracy: 0.10E-06
  585. sigma= .10D-02 eFermi= -0.60541 T*S= 0.00E+00 nel(1)= 190.00 nel(
  586. d=40,ls=0.0,diis 24 -1355.3674556022 -3.22D+01 1.54D+00 3.09D+05 16.3
  587. Grid integrated density: 192.468119996158
  588. Requested integration accuracy: 0.10E-06
  589. sigma= .10D-02 eFermi= -0.27295 T*S= -7.88E-19 nel(1)= 190.00 nel(
  590. d=40,ls=0.0,diis 25 -1315.7331913455 3.96D+01 1.89D+00 3.07D+05 16.6
  591. Grid integrated density: 192.151036670816
  592. Requested integration accuracy: 0.10E-06
  593. sigma= .10D-02 eFermi= -0.37810 T*S= -7.72E-05 nel(1)= 190.00 nel(
  594. d=40,ls=0.0,diis 26 -1324.6799825588 -8.95D+00 1.56D+00 2.99D+05 16.9
  595. Grid integrated density: 192.721510457045
  596. Requested integration accuracy: 0.10E-06
  597. sigma= .10D-02 eFermi= -0.14825 T*S= -7.37E-19 nel(1)= 190.00 nel(
  598. d=40,ls=0.0,diis 27 -1305.0225795229 1.97D+01 1.85D+00 3.01D+05 17.3
  599. Grid integrated density: 192.120151172262
  600. Requested integration accuracy: 0.10E-06
  601. sigma= .10D-02 eFermi= -0.69798 T*S= -1.39E-04 nel(1)= 190.00 nel(
  602. d=40,ls=0.0,diis 28 -1354.2070546469 -4.92D+01 1.43D+00 2.79D+05 17.6
  603. Grid integrated density: 192.386507512060
  604. Requested integration accuracy: 0.10E-06
  605. sigma= .10D-02 eFermi= -0.78525 T*S= -1.45E-14 nel(1)= 190.00 nel(
  606. d=40,ls=0.0,diis 29 -1355.6770402212 -1.47D+00 2.10D+00 3.04D+05 17.9
  607. Grid integrated density: 192.997007534234
  608. Requested integration accuracy: 0.10E-06
  609. sigma= .10D-02 eFermi= -0.57349 T*S= 0.00E+00 nel(1)= 190.00 nel(
  610. d=40,ls=0.0,diis 30 -1338.8504568458 1.68D+01 1.34D+00 3.04D+05 18.3
  611. Grid integrated density: 192.176152345178
  612. Requested integration accuracy: 0.10E-06
  613. sigma= .10D-02 eFermi= -0.73309 T*S= -3.23E-08 nel(1)= 190.00 nel(
  614. d=40,ls=0.0,diis 31 -1354.7135544223 -1.59D+01 1.64D+00 3.10D+05 18.6
  615. Grid integrated density: 192.384643311092
  616. Requested integration accuracy: 0.10E-06
  617. sigma= .10D-02 eFermi= -0.69733 T*S= 0.00E+00 nel(1)= 190.00 nel(
  618. d=40,ls=0.0,diis 32 -1332.4681853456 2.22D+01 1.57D+00 3.07D+05 18.9
  619. Grid integrated density: 191.888900258703
  620. Requested integration accuracy: 0.10E-06
  621. sigma= .10D-02 eFermi= -0.70631 T*S= 0.00E+00 nel(1)= 190.00 nel(
  622. d=40,ls=0.0,diis 33 -1327.1566485894 5.31D+00 1.60D+00 2.92D+05 19.3
  623. Grid integrated density: 193.339219241163
  624. Requested integration accuracy: 0.10E-06
  625. sigma= .10D-02 eFermi= -0.57762 T*S= -6.88E-06 nel(1)= 190.00 nel(
  626. d=40,ls=0.0,diis 34 -1326.4319082309 7.25D-01 1.94D+00 2.98D+05 19.6
  627. Grid integrated density: 192.804003151581
  628. Requested integration accuracy: 0.10E-06
  629. sigma= .10D-02 eFermi= -0.56799 T*S= 0.00E+00 nel(1)= 190.00 nel(
  630. d=40,ls=0.0,diis 35 -1376.7127159623 -5.03D+01 1.51D+00 2.97D+05 19.9
  631. Grid integrated density: 192.280002184339
  632. Requested integration accuracy: 0.10E-06
  633. sigma= .10D-02 eFermi= -0.40424 T*S= 0.00E+00 nel(1)= 190.00 nel(
  634. d=40,ls=0.0,diis 36 -1374.9753430804 1.74D+00 1.72D+00 3.06D+05 20.3
  635. Grid integrated density: 191.484760063747
  636. Requested integration accuracy: 0.10E-06
  637. sigma= .10D-02 eFermi= -0.40356 T*S= -2.62E-14 nel(1)= 190.00 nel(
  638. d=40,ls=0.0,diis 37 -1363.8210056823 1.12D+01 1.49D+00 3.14D+05 20.6
  639. Grid integrated density: 192.322789353964
  640. Requested integration accuracy: 0.10E-06
  641. sigma= .10D-02 eFermi= 0.01056 T*S= -1.06E-04 nel(1)= 190.00 nel(
  642. d=40,ls=0.0,diis 38 -1335.6864262439 2.81D+01 2.55D+00 3.16D+05 20.9
  643. Grid integrated density: 192.932633885736
  644. Requested integration accuracy: 0.10E-06
  645. sigma= .10D-02 eFermi= -1.03470 T*S= -9.03E-16 nel(1)= 190.00 nel(
  646. d=40,ls=0.0,diis 39 -1305.9567022371 2.97D+01 1.91D+00 2.87D+05 21.3
  647. Grid integrated density: 192.352508932578
  648. Requested integration accuracy: 0.10E-06
  649. sigma= .10D-02 eFermi= -1.05937 T*S= 0.00E+00 nel(1)= 190.00 nel(
  650. d=40,ls=0.0,diis 40 -1355.8118454127 -4.99D+01 1.95D+00 3.00D+05 21.6
  651. Grid integrated density: 191.836017421017
  652. Requested integration accuracy: 0.10E-06
  653. sigma= .10D-02 eFermi= -1.13609 T*S= 0.00E+00 nel(1)= 190.00 nel(
  654. d=40,ls=0.0,diis 41 -1330.3492043151 2.55D+01 1.97D+00 3.01D+05 21.9
  655. Grid integrated density: 191.121554090345
  656. Requested integration accuracy: 0.10E-06
  657. sigma= .10D-02 eFermi= -1.21042 T*S= -6.29E-13 nel(1)= 190.00 nel(
  658. d=40,ls=0.0,diis 42 -1321.6881582291 8.66D+00 1.74D+00 3.12D+05 22.3
  659. Grid integrated density: 193.111847178661
  660. Requested integration accuracy: 0.10E-06
  661. sigma= .10D-02 eFermi= -1.05476 T*S= 0.00E+00 nel(1)= 190.00 nel(
  662. d=40,ls=0.0,diis 43 -1309.3219583546 1.24D+01 1.87D+00 3.04D+05 22.6
  663. Grid integrated density: 192.752273043798
  664. Requested integration accuracy: 0.10E-06
  665. sigma= .10D-02 eFermi= -1.15069 T*S= 0.00E+00 nel(1)= 190.00 nel(
  666. d=40,ls=0.0,diis 44 -1323.5351905561 -1.42D+01 1.50D+00 2.99D+05 22.9
  667. Grid integrated density: 192.326196154526
  668. Requested integration accuracy: 0.10E-06
  669. sigma= .10D-02 eFermi= -1.16020 T*S= 0.00E+00 nel(1)= 190.00 nel(
  670. d=40,ls=0.0,diis 45 -1320.6082004209 2.93D+00 2.09D+00 3.03D+05 23.3
  671. Grid integrated density: 191.746813344027
  672. Requested integration accuracy: 0.10E-06
  673. sigma= .10D-02 eFermi= -1.10555 T*S= 0.00E+00 nel(1)= 190.00 nel(
  674. d=40,ls=0.0,diis 46 -1334.1681103923 -1.36D+01 1.09D+00 2.97D+05 23.6
  675. Grid integrated density: 192.288216638334
  676. Requested integration accuracy: 0.10E-06
  677. sigma= .10D-02 eFermi= -1.08328 T*S= 0.00E+00 nel(1)= 190.00 nel(
  678. d=40,ls=0.0,diis 47 -1305.2929642169 2.89D+01 1.71D+00 3.15D+05 23.9
  679. Grid integrated density: 193.169795001920
  680. Requested integration accuracy: 0.10E-06
  681. sigma= .10D-02 eFermi= -0.56489 T*S= 0.00E+00 nel(1)= 190.00 nel(
  682. d=40,ls=0.0,diis 48 -1295.3528290392 9.94D+00 1.93D+00 2.82D+05 24.2
  683. Grid integrated density: 192.173485428830
  684. Requested integration accuracy: 0.10E-06
  685. sigma= .10D-02 eFermi= -0.23140 T*S= 0.00E+00 nel(1)= 190.00 nel(
  686. d=40,ls=0.0,diis 49 -1357.3968937215 -6.20D+01 2.70D+00 2.96D+05 24.6
  687. Grid integrated density: 192.651231027376
  688. Requested integration accuracy: 0.10E-06
  689. sigma= .10D-02 eFermi= -0.34503 T*S= -1.63E-16 nel(1)= 190.00 nel(
  690. d=40,ls=0.0,diis 50 -1243.9301974210 1.13D+02 2.40D+00 2.98D+05 24.9
  691. Grid integrated density: 192.011449421227
  692. Requested integration accuracy: 0.10E-06
  693. sigma= .10D-02 eFermi= -0.41302 T*S= 0.00E+00 nel(1)= 190.00 nel(
  694. d=40,ls=0.0,diis 51 -1317.8436327232 -7.39D+01 1.81D+00 2.88D+05 25.3
  695. Grid integrated density: 192.767900754308
  696. Requested integration accuracy: 0.10E-06
  697. sigma= .10D-02 eFermi= -0.39972 T*S= 0.00E+00 nel(1)= 190.00 nel(
  698. d=40,ls=0.0,diis 52 -1343.3493015697 -2.55D+01 1.71D+00 3.00D+05 25.6
  699. Grid integrated density: 192.969189455923
  700. Requested integration accuracy: 0.10E-06
  701. sigma= .10D-02 eFermi= -0.55977 T*S= 0.00E+00 nel(1)= 190.00 nel(
  702. d=40,ls=0.0,diis 53 -1345.2389845966 -1.89D+00 1.93D+00 2.86D+05 25.9
  703. Grid integrated density: 192.044991728125
  704. Requested integration accuracy: 0.10E-06
  705. sigma= .10D-02 eFermi= -0.58048 T*S= 0.00E+00 nel(1)= 190.00 nel(
  706. d=40,ls=0.0,diis 54 -1353.1470830956 -7.91D+00 1.89D+00 2.99D+05 26.3
  707. Grid integrated density: 191.630959567851
  708. Requested integration accuracy: 0.10E-06
  709. sigma= .10D-02 eFermi= -0.68660 T*S= -2.69E-05 nel(1)= 190.00 nel(
  710. d=40,ls=0.0,diis 55 -1352.7160937102 4.31D-01 1.57D+00 3.06D+05 26.6
  711. Grid integrated density: 191.596270359892
  712. Requested integration accuracy: 0.10E-06
  713. sigma= .10D-02 eFermi= -1.02551 T*S= 0.00E+00 nel(1)= 190.00 nel(
  714. d=40,ls=0.0,diis 56 -1332.9412232861 1.98D+01 2.12D+00 3.06D+05 26.9
  715. Grid integrated density: 192.644276028091
  716. Requested integration accuracy: 0.10E-06
  717. sigma= .10D-02 eFermi= -0.62420 T*S= -1.16E-16 nel(1)= 190.00 nel(
  718. d=40,ls=0.0,diis 57 -1288.4058975913 4.45D+01 1.72D+00 3.02D+05 27.3
  719. Grid integrated density: 192.643833713134
  720. Requested integration accuracy: 0.10E-06
  721. sigma= .10D-02 eFermi= -0.67515 T*S= -4.10E-13 nel(1)= 190.00 nel(
  722. d=40,ls=0.0,diis 58 -1302.0665428398 -1.37D+01 2.09D+00 2.96D+05 27.6
  723. Grid integrated density: 192.385546048347
  724. Requested integration accuracy: 0.10E-06
  725. sigma= .10D-02 eFermi= -0.91658 T*S= 0.00E+00 nel(1)= 190.00 nel(
  726. d=40,ls=0.0,diis 59 -1315.9825577130 -1.39D+01 2.00D+00 3.12D+05 27.9
  727. Grid integrated density: 191.894462283445
  728. Requested integration accuracy: 0.10E-06
  729. sigma= .10D-02 eFermi= -0.77227 T*S= -3.63E-15 nel(1)= 190.00 nel(
  730. d=40,ls=0.0,diis 60 -1263.2394604317 5.27D+01 1.36D+00 3.09D+05 28.3
  731. Grid integrated density: 193.186592598166
  732. Requested integration accuracy: 0.10E-06
  733. sigma= .10D-02 eFermi= -0.37654 T*S= 0.00E+00 nel(1)= 190.00 nel(
  734. d=40,ls=0.0,diis 61 -1289.7931372504 -2.66D+01 2.18D+00 3.09D+05 28.6
  735. Grid integrated density: 193.029103832333
  736. Requested integration accuracy: 0.10E-06
  737. sigma= .10D-02 eFermi= -0.48599 T*S= -1.54E-07 nel(1)= 190.00 nel(
  738. d=40,ls=0.0,diis 62 -1354.5848192469 -6.48D+01 1.80D+00 2.83D+05 28.9
  739. Grid integrated density: 192.486540707891
  740. Requested integration accuracy: 0.10E-06
  741. sigma= .10D-02 eFermi= -0.42521 T*S= 0.00E+00 nel(1)= 190.00 nel(
  742. d=40,ls=0.0,diis 63 -1365.2294685337 -1.06D+01 2.12D+00 2.95D+05 29.3
  743. Grid integrated density: 192.601427750492
  744. Requested integration accuracy: 0.10E-06
  745. sigma= .10D-02 eFermi= -0.44670 T*S= -1.59E-07 nel(1)= 190.00 nel(
  746. d=40,ls=0.0,diis 64 -1344.1649125029 2.11D+01 2.09D+00 3.02D+05 29.6
  747. Grid integrated density: 192.578166279261
  748. Requested integration accuracy: 0.10E-06
  749. sigma= .10D-02 eFermi= -0.38880 T*S= 0.00E+00 nel(1)= 190.00 nel(
  750. d=40,ls=0.0,diis 65 -1332.9176146872 1.12D+01 1.89D+00 3.16D+05 29.9
  751. Grid integrated density: 192.941920081084
  752. Requested integration accuracy: 0.10E-06
  753. sigma= .10D-02 eFermi= -0.32758 T*S= -2.40E-07 nel(1)= 190.00 nel(
  754. d=40,ls=0.0,diis 66 -1325.1944942134 7.72D+00 2.12D+00 3.10D+05 30.2
  755. Grid integrated density: 192.423104293170
  756. Requested integration accuracy: 0.10E-06
  757. sigma= .10D-02 eFermi= -0.29953 T*S= 0.00E+00 nel(1)= 190.00 nel(
  758. d=40,ls=0.0,diis 67 -1345.8547835502 -2.07D+01 2.11D+00 2.98D+05 30.6
  759. Grid integrated density: 192.125694612930
  760. Requested integration accuracy: 0.10E-06
  761. sigma= .10D-02 eFermi= -0.46444 T*S= -3.36E-13 nel(1)= 190.00 nel(
  762. d=40,ls=0.0,diis 68 -1358.1851385252 -1.23D+01 1.82D+00 2.97D+05 30.9
  763. Grid integrated density: 192.281204078032
  764. Requested integration accuracy: 0.10E-06
  765. sigma= .10D-02 eFermi= -0.44848 T*S= -1.96E-18 nel(1)= 190.00 nel(
  766. d=40,ls=0.0,diis 69 -1332.8432776617 2.53D+01 1.91D+00 2.94D+05 31.2
  767. Grid integrated density: 192.613209691846
  768. Requested integration accuracy: 0.10E-06
  769. sigma= .10D-02 eFermi= -0.39096 T*S= 0.00E+00 nel(1)= 190.00 nel(
  770. d=40,ls=0.0,diis 70 -1336.0401064686 -3.20D+00 1.89D+00 3.03D+05 31.5
  771. Grid integrated density: 192.633870059794
  772. Requested integration accuracy: 0.10E-06
  773. sigma= .10D-02 eFermi= -0.43864 T*S= -1.48E-06 nel(1)= 190.00 nel(
  774. d=40,ls=0.0,diis 71 -1342.1977603855 -6.16D+00 1.65D+00 3.09D+05 31.8
  775. Grid integrated density: 192.039680556855
  776. Requested integration accuracy: 0.10E-06
  777. sigma= .10D-02 eFermi= -0.42792 T*S= 0.00E+00 nel(1)= 190.00 nel(
  778. d=40,ls=0.0,diis 72 -1358.9358964507 -1.67D+01 1.89D+00 3.13D+05 32.2
  779. Grid integrated density: 192.192119428400
  780. Requested integration accuracy: 0.10E-06
  781. sigma= .10D-02 eFermi= -0.34829 T*S= 0.00E+00 nel(1)= 190.00 nel(
  782. d=40,ls=0.0,diis 73 -1356.3623333565 2.57D+00 1.79D+00 2.98D+05 32.5
  783. Grid integrated density: 192.163692189290
  784. Requested integration accuracy: 0.10E-06
  785. sigma= .10D-02 eFermi= -0.31492 T*S= -1.22E-04 nel(1)= 190.00 nel(
  786. d=40,ls=0.0,diis 74 -1361.8600525610 -5.50D+00 1.79D+00 2.85D+05 32.8
  787. Grid integrated density: 192.514960838259
  788. Requested integration accuracy: 0.10E-06
  789. sigma= .10D-02 eFermi= -0.31893 T*S= -2.48E-07 nel(1)= 190.00 nel(
  790. d=40,ls=0.0,diis 75 -1355.8625755748 6.00D+00 1.82D+00 2.96D+05 33.1
  791. Grid integrated density: 192.031680812215
  792. Requested integration accuracy: 0.10E-06
  793. sigma= .10D-02 eFermi= -0.25271 T*S= 0.00E+00 nel(1)= 190.00 nel(
  794. d=40,ls=0.0,diis 76 -1357.2381859065 -1.38D+00 1.53D+00 3.22D+05 33.5
  795. Grid integrated density: 191.708914389626
  796. Requested integration accuracy: 0.10E-06
  797. sigma= .10D-02 eFermi= -0.24449 T*S= 0.00E+00 nel(1)= 190.00 nel(
  798. d=40,ls=0.0,diis 77 -1350.0652412424 7.17D+00 2.03D+00 3.18D+05 33.8
  799. Grid integrated density: 192.221757537360
  800. Requested integration accuracy: 0.10E-06
  801. sigma= .10D-02 eFermi= -0.29639 T*S= -3.12E-13 nel(1)= 190.00 nel(
  802. d=40,ls=0.0,diis 78 -1353.0840002856 -3.02D+00 1.65D+00 2.93D+05 34.1
  803. Grid integrated density: 192.879909500758
  804. Requested integration accuracy: 0.10E-06
  805. sigma= .10D-02 eFermi= -0.23039 T*S= 0.00E+00 nel(1)= 190.00 nel(
  806. d=40,ls=0.0,diis 79 -1347.7732331875 5.31D+00 2.22D+00 2.91D+05 34.5
  807. Grid integrated density: 193.094260001243
  808. Requested integration accuracy: 0.10E-06
  809. sigma= .10D-02 eFermi= -0.20462 T*S= 0.00E+00 nel(1)= 190.00 nel(
  810. d=40,ls=0.0,diis 80 -1355.0257301200 -7.25D+00 1.77D+00 3.12D+05 34.8
  811. Grid integrated density: 191.770311294317
  812. Requested integration accuracy: 0.10E-06
  813. sigma= .10D-02 eFermi= -0.21174 T*S= -1.06E-18 nel(1)= 190.00 nel(
  814. d=40,ls=0.0,diis 81 -1356.8927907637 -1.87D+00 1.71D+00 3.31D+05 35.1
  815. Grid integrated density: 192.105817439394
  816. Requested integration accuracy: 0.10E-06
  817. sigma= .10D-02 eFermi= -0.35918 T*S= 0.00E+00 nel(1)= 190.00 nel(
  818. d=40,ls=0.0,diis 82 -1294.6468565185 6.22D+01 1.95D+00 3.11D+05 35.5
  819. Grid integrated density: 192.377997442221
  820. Requested integration accuracy: 0.10E-06
  821. sigma= .10D-02 eFermi= -0.29654 T*S= 0.00E+00 nel(1)= 190.00 nel(
  822. d=40,ls=0.0,diis 83 -1337.9373287220 -4.33D+01 1.83D+00 2.89D+05 35.8
  823. Grid integrated density: 192.893473587985
  824. Requested integration accuracy: 0.10E-06
  825. sigma= .10D-02 eFermi= -0.22365 T*S= -4.02E-14 nel(1)= 190.00 nel(
  826. d=40,ls=0.0,diis 84 -1368.3742039258 -3.04D+01 1.85D+00 2.79D+05 36.1
  827. Grid integrated density: 192.619747344762
  828. Requested integration accuracy: 0.10E-06
  829. sigma= .10D-02 eFermi= -0.30801 T*S= 0.00E+00 nel(1)= 190.00 nel(
  830. d=40,ls=0.0,diis 85 -1379.7008034177 -1.13D+01 1.69D+00 3.10D+05 36.5
  831. Grid integrated density: 191.661717680315
  832. Requested integration accuracy: 0.10E-06
  833. sigma= .10D-02 eFermi= -0.40230 T*S= 0.00E+00 nel(1)= 190.00 nel(
  834. d=40,ls=0.0,diis 86 -1345.2768598816 3.44D+01 1.81D+00 3.32D+05 36.8
  835. Grid integrated density: 192.156123337087
  836. Requested integration accuracy: 0.10E-06
  837. sigma= .10D-02 eFermi= -0.29306 T*S= 0.00E+00 nel(1)= 190.00 nel(
  838. d=40,ls=0.0,diis 87 -1300.7559343585 4.45D+01 1.69D+00 3.17D+05 37.1
  839. Grid integrated density: 193.046372717661
  840. Requested integration accuracy: 0.10E-06
  841. sigma= .10D-02 eFermi= -0.33461 T*S= -2.40E-12 nel(1)= 190.00 nel(
  842. d=40,ls=0.0,diis 88 -1326.2894455143 -2.55D+01 2.10D+00 2.95D+05 37.5
  843. Grid integrated density: 192.508950069188
  844. Requested integration accuracy: 0.10E-06
  845. sigma= .10D-02 eFermi= -0.34875 T*S= -3.64E-10 nel(1)= 190.00 nel(
  846. d=40,ls=0.0,diis 89 -1359.9632691149 -3.37D+01 1.79D+00 2.77D+05 37.8
  847. Grid integrated density: 191.920778380970
  848. Requested integration accuracy: 0.10E-06
  849. sigma= .10D-02 eFermi= -0.43714 T*S= 0.00E+00 nel(1)= 190.00 nel(
  850. d=40,ls=0.0,diis 90 -1373.4302390479 -1.35D+01 1.84D+00 3.17D+05 38.1
  851. Grid integrated density: 191.843594188018
  852. Requested integration accuracy: 0.10E-06
  853. sigma= .10D-02 eFermi= -0.43643 T*S= -1.77E-12 nel(1)= 190.00 nel(
  854. d=40,ls=0.0,diis 91 -1336.3867675210 3.70D+01 1.97D+00 3.33D+05 38.5
  855. Grid integrated density: 192.118627707881
  856. Requested integration accuracy: 0.10E-06
  857. sigma= .10D-02 eFermi= -0.49638 T*S= 0.00E+00 nel(1)= 190.00 nel(
  858. d=40,ls=0.0,diis 92 -1317.4609642641 1.89D+01 1.53D+00 3.20D+05 38.8
  859. Grid integrated density: 192.806766943211
  860. Requested integration accuracy: 0.10E-06
  861. sigma= .10D-02 eFermi= -0.26899 T*S= 0.00E+00 nel(1)= 190.00 nel(
  862. d=40,ls=0.0,diis 93 -1282.8486743173 3.46D+01 2.25D+00 2.88D+05 39.1
  863. Grid integrated density: 192.277288552130
  864. Requested integration accuracy: 0.10E-06
  865. sigma= .10D-02 eFermi= -0.36641 T*S= -1.84E-15 nel(1)= 190.00 nel(
  866. d=40,ls=0.0,diis 94 -1354.5321895500 -7.17D+01 1.90D+00 2.71D+05 39.5
  867. Grid integrated density: 191.555856714375
  868. Requested integration accuracy: 0.10E-06
  869. sigma= .10D-02 eFermi= -0.35149 T*S= 0.00E+00 nel(1)= 190.00 nel(
  870. d=40,ls=0.0,diis 95 -1368.9876612515 -1.45D+01 1.69D+00 2.99D+05 39.8
  871. Grid integrated density: 192.296261953541
  872. Requested integration accuracy: 0.10E-06
  873. sigma= .10D-02 eFermi= -0.37454 T*S= 0.00E+00 nel(1)= 190.00 nel(
  874. d=40,ls=0.0,diis 96 -1348.1966381515 2.08D+01 1.88D+00 3.15D+05 40.1
  875. Grid integrated density: 191.890639944336
  876. Requested integration accuracy: 0.10E-06
  877. sigma= .10D-02 eFermi= -0.26748 T*S= 0.00E+00 nel(1)= 190.00 nel(
  878. d=40,ls=0.0,diis 97 -1335.7785537539 1.24D+01 1.74D+00 3.18D+05 40.5
  879. Grid integrated density: 191.897403916955
  880. Requested integration accuracy: 0.10E-06
  881. sigma= .10D-02 eFermi= -0.25762 T*S= 0.00E+00 nel(1)= 190.00 nel(
  882. d=40,ls=0.0,diis 98 -1341.3012057233 -5.52D+00 2.06D+00 3.00D+05 40.8
  883. Grid integrated density: 191.809079739712
  884. Requested integration accuracy: 0.10E-06
  885. sigma= .10D-02 eFermi= -0.53240 T*S= 0.00E+00 nel(1)= 190.00 nel(
  886. d=40,ls=0.0,diis 99 -1354.6899360686 -1.34D+01 1.63D+00 2.95D+05 41.1
  887. Grid integrated density: 192.722780684425
  888. Requested integration accuracy: 0.10E-06
  889. sigma= .10D-02 eFermi= -0.42648 T*S= -1.44E-16 nel(1)= 190.00 nel(
  890. d=40,ls=0.0,diis 100 -1314.6275750594 4.01D+01 1.96D+00 3.02D+05 41.4
  891. Grid integrated density: 192.636873826282
  892. Requested integration accuracy: 0.10E-06
  893. sigma= .10D-02 eFermi= -0.31950 T*S= 0.00E+00 nel(1)= 190.00 nel(
  894. d=40,ls=0.0,diis 101 -1337.7136782029 -2.31D+01 1.93D+00 3.04D+05 41.8
  895. Grid integrated density: 192.208745754115
  896. Requested integration accuracy: 0.10E-06
  897. sigma= .10D-02 eFermi= -0.33425 T*S= -2.68E-14 nel(1)= 190.00 nel(
  898. d=40,ls=0.0,diis 102 -1334.7080024390 3.01D+00 2.18D+00 3.08D+05 42.1
  899. Grid integrated density: 191.750860437987
  900. Requested integration accuracy: 0.10E-06
  901. sigma= .10D-02 eFermi= -0.39177 T*S= -4.99E-13 nel(1)= 190.00 nel(
  902. d=40,ls=0.0,diis 103 -1341.3402181844 -6.63D+00 1.71D+00 3.13D+05 42.4
  903. Grid integrated density: 191.723394881461
  904. Requested integration accuracy: 0.10E-06
  905. sigma= .10D-02 eFermi= -0.46755 T*S= -4.05E-05 nel(1)= 190.00 nel(
  906. d=40,ls=0.0,diis 104 -1348.4061469786 -7.07D+00 2.08D+00 3.10D+05 42.7
  907. Grid integrated density: 192.702410797374
  908. Requested integration accuracy: 0.10E-06
  909. sigma= .10D-02 eFermi= -0.37954 T*S= -8.18E-16 nel(1)= 190.00 nel(
  910. d=40,ls=0.0,diis 105 -1334.8390069653 1.36D+01 1.58D+00 2.99D+05 43.0
  911. Grid integrated density: 192.160798242794
  912. Requested integration accuracy: 0.10E-06
  913. sigma= .10D-02 eFermi= -0.39208 T*S= 0.00E+00 nel(1)= 190.00 nel(
  914. d=40,ls=0.0,diis 106 -1365.3946117429 -3.06D+01 1.76D+00 3.15D+05 43.3
  915. Grid integrated density: 192.165472178163
  916. Requested integration accuracy: 0.10E-06
  917. sigma= .10D-02 eFermi= -0.42984 T*S= -1.26E-18 nel(1)= 190.00 nel(
  918. d=40,ls=0.0,diis 107 -1329.7211525147 3.57D+01 1.93D+00 3.10D+05 43.7
  919. Grid integrated density: 191.971293407428
  920. Requested integration accuracy: 0.10E-06
  921. sigma= .10D-02 eFermi= -0.36559 T*S= -9.21E-17 nel(1)= 190.00 nel(
  922. d=40,ls=0.0,diis 108 -1315.1979574564 1.45D+01 1.41D+00 3.11D+05 44.0
  923. Grid integrated density: 193.317315354825
  924. Requested integration accuracy: 0.10E-06
  925. sigma= .10D-02 eFermi= -0.23239 T*S= 0.00E+00 nel(1)= 190.00 nel(
  926. d=40,ls=0.0,diis 109 -1298.8096792242 1.64D+01 1.80D+00 2.78D+05 44.3
  927. Grid integrated density: 193.102684803480
  928. Requested integration accuracy: 0.10E-06
  929. sigma= .10D-02 eFermi= -0.24139 T*S= 0.00E+00 nel(1)= 190.00 nel(
  930. d=40,ls=0.0,diis 110 -1365.2843632970 -6.65D+01 1.75D+00 2.76D+05 44.7
  931. Grid integrated density: 192.081095011734
  932. Requested integration accuracy: 0.10E-06
  933. sigma= .10D-02 eFermi= -0.27334 T*S= 0.00E+00 nel(1)= 190.00 nel(
  934. d=40,ls=0.0,diis 111 -1367.8324845019 -2.55D+00 1.50D+00 3.04D+05 45.0
  935. Grid integrated density: 191.756298114125
  936. Requested integration accuracy: 0.10E-06
  937. sigma= .10D-02 eFermi= -0.24193 T*S= 0.00E+00 nel(1)= 190.00 nel(
  938. d=40,ls=0.0,diis 112 -1343.2273187293 2.46D+01 1.69D+00 3.09D+05 45.3
  939. Grid integrated density: 191.226390117445
  940. Requested integration accuracy: 0.10E-06
  941. sigma= .10D-02 eFermi= -0.22022 T*S= 0.00E+00 nel(1)= 190.00 nel(
  942. d=40,ls=0.0,diis 113 -1344.0799017183 -8.53D-01 1.95D+00 3.13D+05 45.6
  943. Grid integrated density: 192.403070547856
  944. Requested integration accuracy: 0.10E-06
  945. sigma= .10D-02 eFermi= -0.17728 T*S= 0.00E+00 nel(1)= 190.00 nel(
  946. d=40,ls=0.0,diis 114 -1334.1318138433 9.95D+00 1.66D+00 2.97D+05 45.9
  947. Grid integrated density: 192.368341786697
  948. Requested integration accuracy: 0.10E-06
  949. sigma= .10D-02 eFermi= -0.23279 T*S= 0.00E+00 nel(1)= 190.00 nel(
  950. d=40,ls=0.0,diis 115 -1365.6214810216 -3.15D+01 2.14D+00 3.00D+05 46.3
  951. Grid integrated density: 192.489061781995
  952. Requested integration accuracy: 0.10E-06
  953. sigma= .10D-02 eFermi= -0.07149 T*S= 0.00E+00 nel(1)= 190.00 nel(
  954. d=40,ls=0.0,diis 116 -1355.4348145041 1.02D+01 1.59D+00 3.05D+05 46.6
  955. Grid integrated density: 191.798895587899
  956. Requested integration accuracy: 0.10E-06
  957. sigma= .10D-02 eFermi= -0.19314 T*S= -7.35E-19 nel(1)= 190.00 nel(
  958. d=40,ls=0.0,diis 117 -1362.3051353933 -6.87D+00 1.47D+00 3.09D+05 46.9
  959. Grid integrated density: 192.579271553647
  960. Requested integration accuracy: 0.10E-06
  961. sigma= .10D-02 eFermi= -0.29850 T*S= 0.00E+00 nel(1)= 190.00 nel(
  962. d=40,ls=0.0,diis 118 -1347.0011253374 1.53D+01 1.62D+00 3.13D+05 47.2
  963. Grid integrated density: 192.327926749882
  964. Requested integration accuracy: 0.10E-06
  965. sigma= .10D-02 eFermi= -0.56759 T*S= 0.00E+00 nel(1)= 190.00 nel(
  966. d=40,ls=0.0,diis 119 -1347.5369103451 -5.36D-01 1.52D+00 3.10D+05 47.5
  967. Grid integrated density: 191.941517059673
  968. Requested integration accuracy: 0.10E-06
  969. sigma= .10D-02 eFermi= -0.43954 T*S= 0.00E+00 nel(1)= 190.00 nel(
  970. d=40,ls=0.0,diis 120 -1339.7595376509 7.78D+00 2.22D+00 2.94D+05 47.9
  971. Grid integrated density: 192.161773980047
  972. Requested integration accuracy: 0.10E-06
  973. sigma= .10D-02 eFermi= -0.35047 T*S= -2.66E-19 nel(1)= 190.00 nel(
  974. d=40,ls=0.0,diis 121 -1339.8176476705 -5.81D-02 1.94D+00 2.90D+05 48.2
  975. Grid integrated density: 191.763362384858
  976. Requested integration accuracy: 0.10E-06
  977. sigma= .10D-02 eFermi= -0.36146 T*S= 0.00E+00 nel(1)= 190.00 nel(
  978. d=40,ls=0.0,diis 122 -1357.1183210153 -1.73D+01 1.69D+00 3.00D+05 48.5
  979. Grid integrated density: 192.779909121753
  980. Requested integration accuracy: 0.10E-06
  981. sigma= .10D-02 eFermi= -0.39173 T*S= 0.00E+00 nel(1)= 190.00 nel(
  982. d=40,ls=0.0,diis 123 -1348.5883902382 8.53D+00 1.65D+00 3.07D+05 48.8
  983. Grid integrated density: 192.128497186242
  984. Requested integration accuracy: 0.10E-06
  985. sigma= .10D-02 eFermi= -0.39120 T*S= 0.00E+00 nel(1)= 190.00 nel(
  986. d=40,ls=0.0,diis 124 -1351.3499813932 -2.76D+00 1.53D+00 3.14D+05 49.2
  987. Grid integrated density: 191.868993731530
  988. Requested integration accuracy: 0.10E-06
  989. sigma= .10D-02 eFermi= -0.41530 T*S= 0.00E+00 nel(1)= 190.00 nel(
  990. d=40,ls=0.0,diis 125 -1341.5751777379 9.77D+00 1.91D+00 3.12D+05 49.5
  991. Grid integrated density: 192.208248200022
  992. Requested integration accuracy: 0.10E-06
  993. sigma= .10D-02 eFermi= -0.30092 T*S= 0.00E+00 nel(1)= 190.00 nel(
  994. d=40,ls=0.0,diis 126 -1345.1420615000 -3.57D+00 1.59D+00 2.86D+05 49.8
  995. Grid integrated density: 193.492152663190
  996. Requested integration accuracy: 0.10E-06
  997. sigma= .10D-02 eFermi= -0.25134 T*S= -1.94E-15 nel(1)= 190.00 nel(
  998. d=40,ls=0.0,diis 127 -1355.1345622773 -9.99D+00 1.86D+00 2.91D+05 50.1
  999. Grid integrated density: 193.188042906579
  1000. Requested integration accuracy: 0.10E-06
  1001. sigma= .10D-02 eFermi= -0.24925 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1002. d=40,ls=0.0,diis 128 -1382.9279912148 -2.78D+01 1.65D+00 2.92D+05 50.5
  1003. Grid integrated density: 191.995625012263
  1004. Requested integration accuracy: 0.10E-06
  1005. sigma= .10D-02 eFermi= -0.20161 T*S= -1.02E-05 nel(1)= 190.00 nel(
  1006. d=40,ls=0.0,diis 129 -1374.2249512090 8.70D+00 1.70D+00 3.13D+05 50.8
  1007. Grid integrated density: 191.062855241780
  1008. Requested integration accuracy: 0.10E-06
  1009. sigma= .10D-02 eFermi= -0.42812 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1010. d=40,ls=0.0,diis 130 -1333.9650190770 4.03D+01 1.89D+00 3.07D+05 51.1
  1011. Grid integrated density: 191.474219543859
  1012. Requested integration accuracy: 0.10E-06
  1013. sigma= .10D-02 eFermi= -0.38770 T*S= -1.85E-17 nel(1)= 190.00 nel(
  1014. d=40,ls=0.0,diis 131 -1323.9557699915 1.00D+01 1.99D+00 2.87D+05 51.4
  1015. Grid integrated density: 193.243339775228
  1016. Requested integration accuracy: 0.10E-06
  1017. sigma= .10D-02 eFermi= -0.26863 T*S= -8.71E-19 nel(1)= 190.00 nel(
  1018. d=40,ls=0.0,diis 132 -1356.7105053241 -3.28D+01 1.49D+00 2.83D+05 51.8
  1019. Grid integrated density: 192.865086924577
  1020. Requested integration accuracy: 0.10E-06
  1021. sigma= .10D-02 eFermi= -0.30284 T*S= -1.17E-09 nel(1)= 190.00 nel(
  1022. d=40,ls=0.0,diis 133 -1388.5814487577 -3.19D+01 1.61D+00 2.95D+05 52.1
  1023. Grid integrated density: 191.614147653105
  1024. Requested integration accuracy: 0.10E-06
  1025. sigma= .10D-02 eFermi= -0.31910 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1026. d=40,ls=0.0,diis 134 -1377.8267979300 1.08D+01 1.72D+00 3.14D+05 52.4
  1027. Grid integrated density: 191.860694374006
  1028. Requested integration accuracy: 0.10E-06
  1029. sigma= .10D-02 eFermi= -0.35501 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1030. d=40,ls=0.0,diis 135 -1340.4490577704 3.74D+01 1.63D+00 3.13D+05 52.7
  1031. Grid integrated density: 193.260188207128
  1032. Requested integration accuracy: 0.10E-06
  1033. sigma= .10D-02 eFermi= -0.27823 T*S= -1.64E-09 nel(1)= 190.00 nel(
  1034. d=40,ls=0.0,diis 136 -1327.4509977749 1.30D+01 1.69D+00 2.95D+05 53.0
  1035. Grid integrated density: 192.646613202372
  1036. Requested integration accuracy: 0.10E-06
  1037. sigma= .10D-02 eFermi= -0.37833 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1038. d=40,ls=0.0,diis 137 -1377.3756025750 -4.99D+01 1.58D+00 2.85D+05 53.4
  1039. Grid integrated density: 192.284954465354
  1040. Requested integration accuracy: 0.10E-06
  1041. sigma= .10D-02 eFermi= -0.34949 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1042. d=40,ls=0.0,diis 138 -1371.3649599425 6.01D+00 1.68D+00 3.06D+05 53.7
  1043. Grid integrated density: 191.495085850458
  1044. Requested integration accuracy: 0.10E-06
  1045. sigma= .10D-02 eFermi= -0.38803 T*S= -4.64E-06 nel(1)= 190.00 nel(
  1046. d=40,ls=0.0,diis 139 -1345.6948149073 2.57D+01 1.96D+00 3.20D+05 54.0
  1047. Grid integrated density: 191.582518813401
  1048. Requested integration accuracy: 0.10E-06
  1049. sigma= .10D-02 eFermi= -0.39557 T*S= -9.47E-16 nel(1)= 190.00 nel(
  1050. d=40,ls=0.0,diis 140 -1309.5133153890 3.62D+01 2.20D+00 3.17D+05 54.3
  1051. Grid integrated density: 192.791142275480
  1052. Requested integration accuracy: 0.10E-06
  1053. sigma= .10D-02 eFermi= -0.29988 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1054. d=40,ls=0.0,diis 141 -1289.8354171052 1.97D+01 1.98D+00 2.97D+05 54.7
  1055. Grid integrated density: 192.788570975093
  1056. Requested integration accuracy: 0.10E-06
  1057. sigma= .10D-02 eFermi= -0.33668 T*S= -5.24E-04 nel(1)= 190.00 nel(
  1058. d=40,ls=0.0,diis 142 -1343.8843119472 -5.40D+01 2.11D+00 2.78D+05 55.0
  1059. Grid integrated density: 192.180154780262
  1060. Requested integration accuracy: 0.10E-06
  1061. sigma= .10D-02 eFermi= -0.32726 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1062. d=40,ls=0.0,diis 143 -1362.0208962061 -1.81D+01 1.67D+00 2.99D+05 55.3
  1063. Grid integrated density: 191.688434842896
  1064. Requested integration accuracy: 0.10E-06
  1065. sigma= .10D-02 eFermi= -0.33433 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1066. d=40,ls=0.0,diis 144 -1349.3966310926 1.26D+01 1.85D+00 3.16D+05 55.6
  1067. Grid integrated density: 192.902845523768
  1068. Requested integration accuracy: 0.10E-06
  1069. sigma= .10D-02 eFermi= -0.31121 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1070. d=40,ls=0.0,diis 145 -1331.0022815026 1.84D+01 1.64D+00 3.08D+05 56.0
  1071. Grid integrated density: 192.444248960106
  1072. Requested integration accuracy: 0.10E-06
  1073. sigma= .10D-02 eFermi= -0.36710 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1074. d=40,ls=0.0,diis 146 -1358.7876511222 -2.78D+01 1.45D+00 3.00D+05 56.3
  1075. Grid integrated density: 192.136964091396
  1076. Requested integration accuracy: 0.10E-06
  1077. sigma= .10D-02 eFermi= -0.46088 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1078. d=40,ls=0.0,diis 147 -1362.3297301753 -3.54D+00 2.20D+00 2.99D+05 56.6
  1079. Grid integrated density: 192.052214201610
  1080. Requested integration accuracy: 0.10E-06
  1081. sigma= .10D-02 eFermi= -0.31095 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1082. d=40,ls=0.0,diis 148 -1359.0623681860 3.27D+00 1.49D+00 2.91D+05 57.0
  1083. Grid integrated density: 192.294957145543
  1084. Requested integration accuracy: 0.10E-06
  1085. sigma= .10D-02 eFermi= -0.35833 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1086. d=40,ls=0.0,diis 149 -1349.5418997973 9.52D+00 1.99D+00 3.06D+05 57.3
  1087. Grid integrated density: 192.609604392459
  1088. Requested integration accuracy: 0.10E-06
  1089. sigma= .10D-02 eFermi= -0.34605 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1090. d=40,ls=0.0,diis 150 -1361.8652581447 -1.23D+01 1.51D+00 3.03D+05 57.6
  1091. Grid integrated density: 191.786401629818
  1092. Requested integration accuracy: 0.10E-06
  1093. sigma= .10D-02 eFermi= -0.34800 T*S= -5.59E-21 nel(1)= 190.00 nel(
  1094. d=40,ls=0.0,diis 151 -1369.8151695630 -7.95D+00 1.51D+00 3.17D+05 57.9
  1095. Grid integrated density: 192.191281380251
  1096. Requested integration accuracy: 0.10E-06
  1097. sigma= .10D-02 eFermi= -0.20447 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1098. d=40,ls=0.0,diis 152 -1330.2113308892 3.96D+01 1.90D+00 3.11D+05 58.3
  1099. Grid integrated density: 192.060712224659
  1100. Requested integration accuracy: 0.10E-06
  1101. sigma= .10D-02 eFermi= -0.52369 T*S= -6.27E-17 nel(1)= 190.00 nel(
  1102. d=40,ls=0.0,diis 153 -1344.6511926161 -1.44D+01 1.66D+00 2.74D+05 58.6
  1103. Grid integrated density: 193.388728916920
  1104. Requested integration accuracy: 0.10E-06
  1105. sigma= .10D-02 eFermi= -0.57381 T*S= -9.93E-18 nel(1)= 190.00 nel(
  1106. d=40,ls=0.0,diis 154 -1345.1054331613 -4.54D-01 1.91D+00 2.93D+05 58.9
  1107. Grid integrated density: 192.804643255143
  1108. Requested integration accuracy: 0.10E-06
  1109. sigma= .10D-02 eFermi= -0.54757 T*S= -6.84E-17 nel(1)= 190.00 nel(
  1110. d=40,ls=0.0,diis 155 -1310.2745825250 3.48D+01 1.74D+00 3.03D+05 59.2
  1111. Grid integrated density: 191.567385284382
  1112. Requested integration accuracy: 0.10E-06
  1113. sigma= .10D-02 eFermi= -0.52932 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1114. d=40,ls=0.0,diis 156 -1299.1671614353 1.11D+01 2.13D+00 3.20D+05 59.6
  1115. Grid integrated density: 190.992226667310
  1116. Requested integration accuracy: 0.10E-06
  1117. sigma= .10D-02 eFermi= -0.52186 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1118. d=40,ls=0.0,diis 157 -1270.0384571372 2.91D+01 2.02D+00 3.07D+05 59.9
  1119. Grid integrated density: 193.036711239336
  1120. Requested integration accuracy: 0.10E-06
  1121. sigma= .10D-02 eFermi= -0.42260 T*S= -6.95E-22 nel(1)= 190.00 nel(
  1122. d=40,ls=0.0,diis 158 -1302.4404492468 -3.24D+01 2.06D+00 2.92D+05 60.2
  1123. Grid integrated density: 193.621320278668
  1124. Requested integration accuracy: 0.10E-06
  1125. sigma= .10D-02 eFermi= -0.37302 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1126. d=40,ls=0.0,diis 159 -1365.4046369221 -6.30D+01 1.48D+00 2.79D+05 60.5
  1127. Grid integrated density: 192.500567306681
  1128. Requested integration accuracy: 0.10E-06
  1129. sigma= .10D-02 eFermi= -0.40924 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1130. d=40,ls=0.0,diis 160 -1386.2986061231 -2.09D+01 1.87D+00 3.13D+05 60.8
  1131. Grid integrated density: 191.366784847097
  1132. Requested integration accuracy: 0.10E-06
  1133. sigma= .10D-02 eFermi= -0.40666 T*S= -2.88E-06 nel(1)= 190.00 nel(
  1134. d=40,ls=0.0,diis 161 -1352.5551598065 3.37D+01 1.77D+00 3.22D+05 61.2
  1135. Grid integrated density: 190.838574194740
  1136. Requested integration accuracy: 0.10E-06
  1137. sigma= .10D-02 eFermi= -0.40077 T*S= -6.00E-04 nel(1)= 190.00 nel(
  1138. d=40,ls=0.0,diis 162 -1306.9757851997 4.56D+01 2.09D+00 3.07D+05 61.5
  1139. Grid integrated density: 193.008452499191
  1140. Requested integration accuracy: 0.10E-06
  1141. sigma= .10D-02 eFermi= -0.24525 T*S= -5.88E-06 nel(1)= 190.00 nel(
  1142. d=40,ls=0.0,diis 163 -1329.5315110595 -2.26D+01 1.76D+00 2.83D+05 61.8
  1143. Grid integrated density: 193.325929506883
  1144. Requested integration accuracy: 0.10E-06
  1145. sigma= .10D-02 eFermi= -0.35263 T*S= -1.69E-07 nel(1)= 190.00 nel(
  1146. d=40,ls=0.0,diis 164 -1361.0862627423 -3.16D+01 1.39D+00 2.73D+05 62.1
  1147. Grid integrated density: 192.184061836112
  1148. Requested integration accuracy: 0.10E-06
  1149. sigma= .10D-02 eFermi= -0.39780 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1150. d=40,ls=0.0,diis 165 -1404.6047674949 -4.35D+01 1.93D+00 3.13D+05 62.5
  1151. Grid integrated density: 191.132387709400
  1152. Requested integration accuracy: 0.10E-06
  1153. sigma= .10D-02 eFermi= -0.39372 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1154. d=40,ls=0.0,diis 166 -1327.2745495371 7.73D+01 1.74D+00 3.30D+05 62.8
  1155. Grid integrated density: 191.899098859245
  1156. Requested integration accuracy: 0.10E-06
  1157. sigma= .10D-02 eFermi= -0.43409 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1158. d=40,ls=0.0,diis 167 -1220.2372649801 1.07D+02 1.99D+00 3.12D+05 63.1
  1159. Grid integrated density: 193.468446019038
  1160. Requested integration accuracy: 0.10E-06
  1161. sigma= .10D-02 eFermi= -0.43216 T*S= -1.51E-12 nel(1)= 190.00 nel(
  1162. d=40,ls=0.0,diis 168 -1178.4138530497 4.18D+01 2.01D+00 2.89D+05 63.5
  1163. Grid integrated density: 193.228462680056
  1164. Requested integration accuracy: 0.10E-06
  1165. sigma= .10D-02 eFermi= -0.37357 T*S= -5.37E-16 nel(1)= 190.00 nel(
  1166. d=40,ls=0.0,diis 169 -1278.8967230830 -1.00D+02 1.73D+00 2.70D+05 63.8
  1167. Grid integrated density: 192.153804152716
  1168. Requested integration accuracy: 0.10E-06
  1169. sigma= .10D-02 eFermi= -0.42938 T*S= -5.63E-15 nel(1)= 190.00 nel(
  1170. d=40,ls=0.0,diis 170 -1360.6115647138 -8.17D+01 1.85D+00 3.09D+05 64.1
  1171. Grid integrated density: 191.414851834856
  1172. Requested integration accuracy: 0.10E-06
  1173. sigma= .10D-02 eFermi= -0.44532 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1174. d=40,ls=0.0,diis 171 -1334.1626441155 2.64D+01 1.64D+00 3.17D+05 64.4
  1175. Grid integrated density: 192.982280831052
  1176. Requested integration accuracy: 0.10E-06
  1177. sigma= .10D-02 eFermi= -0.35994 T*S= -6.66E-14 nel(1)= 190.00 nel(
  1178. d=40,ls=0.0,diis 172 -1323.8291677655 1.03D+01 1.65D+00 3.11D+05 64.8
  1179. Grid integrated density: 192.627769893948
  1180. Requested integration accuracy: 0.10E-06
  1181. sigma= .10D-02 eFermi= -0.43029 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1182. d=40,ls=0.0,diis 173 -1351.9318140313 -2.81D+01 1.57D+00 2.87D+05 65.1
  1183. Grid integrated density: 192.766912308493
  1184. Requested integration accuracy: 0.10E-06
  1185. sigma= .10D-02 eFermi= -0.43752 T*S= -4.65E-19 nel(1)= 190.00 nel(
  1186. d=40,ls=0.0,diis 174 -1373.0192997202 -2.11D+01 1.96D+00 2.88D+05 65.4
  1187. Grid integrated density: 191.865252930331
  1188. Requested integration accuracy: 0.10E-06
  1189. sigma= .10D-02 eFermi= -0.68933 T*S= -1.73E-19 nel(1)= 190.00 nel(
  1190. d=40,ls=0.0,diis 175 -1276.5828062530 9.64D+01 1.45D+00 3.03D+05 65.7
  1191. Grid integrated density: 192.014250892475
  1192. Requested integration accuracy: 0.10E-06
  1193. sigma= .10D-02 eFermi= -0.72835 T*S= -8.80E-17 nel(1)= 190.00 nel(
  1194. d=40,ls=0.0,diis 176 -1333.0595454226 -5.65D+01 1.66D+00 3.11D+05 66.1
  1195. Grid integrated density: 192.826187597323
  1196. Requested integration accuracy: 0.10E-06
  1197. sigma= .10D-02 eFermi= -0.79163 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1198. d=40,ls=0.0,diis 177 -1327.6742948411 5.39D+00 1.78D+00 3.05D+05 66.4
  1199. Grid integrated density: 192.230367436969
  1200. Requested integration accuracy: 0.10E-06
  1201. sigma= .10D-02 eFermi= -0.72708 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1202. d=40,ls=0.0,diis 178 -1311.0718382841 1.66D+01 1.81D+00 3.04D+05 66.7
  1203. Grid integrated density: 192.930312711291
  1204. Requested integration accuracy: 0.10E-06
  1205. sigma= .10D-02 eFermi= -0.30320 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1206. d=40,ls=0.0,diis 179 -1274.2312399747 3.68D+01 2.35D+00 3.06D+05 67.0
  1207. Grid integrated density: 192.139709559360
  1208. Requested integration accuracy: 0.10E-06
  1209. sigma= .10D-02 eFermi= -0.42338 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1210. d=40,ls=0.0,diis 180 -1337.0225720905 -6.28D+01 1.87D+00 3.03D+05 67.4
  1211. Grid integrated density: 192.281722078550
  1212. Requested integration accuracy: 0.10E-06
  1213. sigma= .10D-02 eFermi= -0.41368 T*S= -5.33E-13 nel(1)= 190.00 nel(
  1214. d=40,ls=0.0,diis 181 -1343.8377574925 -6.82D+00 2.02D+00 3.06D+05 67.7
  1215. Grid integrated density: 192.631996198448
  1216. Requested integration accuracy: 0.10E-06
  1217. sigma= .10D-02 eFermi= -0.33881 T*S= -8.82E-19 nel(1)= 190.00 nel(
  1218. d=40,ls=0.0,diis 182 -1358.3323039296 -1.45D+01 1.55D+00 3.03D+05 68.0
  1219. Grid integrated density: 191.632045160771
  1220. Requested integration accuracy: 0.10E-06
  1221. sigma= .10D-02 eFermi= -0.27950 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1222. d=40,ls=0.0,diis 183 -1346.9195258503 1.14D+01 1.68D+00 3.07D+05 68.4
  1223. Grid integrated density: 191.944182930662
  1224. Requested integration accuracy: 0.10E-06
  1225. sigma= .10D-02 eFermi= -0.73189 T*S= -5.35E-18 nel(1)= 190.00 nel(
  1226. d=40,ls=0.0,diis 184 -1322.5048220953 2.44D+01 2.24D+00 3.07D+05 68.7
  1227. Grid integrated density: 193.078052949284
  1228. Requested integration accuracy: 0.10E-06
  1229. sigma= .10D-02 eFermi= -0.35137 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1230. d=40,ls=0.0,diis 185 -1315.1344930977 7.37D+00 1.84D+00 2.97D+05 69.0
  1231. Grid integrated density: 193.207494332084
  1232. Requested integration accuracy: 0.10E-06
  1233. sigma= .10D-02 eFermi= -0.32536 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1234. d=40,ls=0.0,diis 186 -1360.0666037883 -4.49D+01 1.76D+00 3.08D+05 69.4
  1235. Grid integrated density: 192.296580643253
  1236. Requested integration accuracy: 0.10E-06
  1237. sigma= .10D-02 eFermi= -0.33203 T*S= -1.11E-20 nel(1)= 190.00 nel(
  1238. d=40,ls=0.0,diis 187 -1376.2542466335 -1.62D+01 1.62D+00 3.15D+05 69.7
  1239. Grid integrated density: 191.248484961189
  1240. Requested integration accuracy: 0.10E-06
  1241. sigma= .10D-02 eFermi= -0.25992 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1242. d=40,ls=0.0,diis 188 -1341.9319866923 3.43D+01 1.22D+00 3.15D+05 70.1
  1243. Grid integrated density: 192.368857491578
  1244. Requested integration accuracy: 0.10E-06
  1245. sigma= .10D-02 eFermi= -0.23960 T*S= -4.96E-18 nel(1)= 190.00 nel(
  1246. d=40,ls=0.0,diis 189 -1312.1937146045 2.97D+01 1.91D+00 3.00D+05 70.4
  1247. Grid integrated density: 193.120488628085
  1248. Requested integration accuracy: 0.10E-06
  1249. sigma= .10D-02 eFermi= -0.25862 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1250. d=40,ls=0.0,diis 190 -1366.4881946603 -5.43D+01 2.11D+00 2.76D+05 70.7
  1251. Grid integrated density: 193.076862688443
  1252. Requested integration accuracy: 0.10E-06
  1253. sigma= .10D-02 eFermi= -0.14051 T*S= -4.48E-21 nel(1)= 190.00 nel(
  1254. d=40,ls=0.0,diis 191 -1381.6286534913 -1.51D+01 1.44D+00 2.92D+05 71.1
  1255. Grid integrated density: 191.922241506317
  1256. Requested integration accuracy: 0.10E-06
  1257. sigma= .10D-02 eFermi= -0.23150 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1258. d=40,ls=0.0,diis 192 -1386.0427218425 -4.41D+00 2.00D+00 3.23D+05 71.4
  1259. Grid integrated density: 191.098752274538
  1260. Requested integration accuracy: 0.10E-06
  1261. sigma= .10D-02 eFermi= -0.33253 T*S= -1.81E-10 nel(1)= 190.00 nel(
  1262. d=40,ls=0.0,diis 193 -1350.9245982601 3.51D+01 1.63D+00 3.29D+05 71.7
  1263. Grid integrated density: 192.384560178628
  1264. Requested integration accuracy: 0.10E-06
  1265. sigma= .10D-02 eFermi= -0.28443 T*S= -4.76E-22 nel(1)= 190.00 nel(
  1266. d=40,ls=0.0,diis 194 -1266.7706379071 8.42D+01 2.16D+00 2.93D+05 72.1
  1267. Grid integrated density: 193.092170525168
  1268. Requested integration accuracy: 0.10E-06
  1269. sigma= .10D-02 eFermi= -0.22835 T*S= -1.22E-17 nel(1)= 190.00 nel(
  1270. d=40,ls=0.0,diis 195 -1336.0206619963 -6.93D+01 2.35D+00 2.68D+05 72.4
  1271. Grid integrated density: 192.790507749102
  1272. Requested integration accuracy: 0.10E-06
  1273. sigma= .10D-02 eFermi= -0.15921 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1274. d=40,ls=0.0,diis 196 -1389.1736740063 -5.32D+01 1.47D+00 2.74D+05 72.7
  1275. Grid integrated density: 191.612162892678
  1276. Requested integration accuracy: 0.10E-06
  1277. sigma= .10D-02 eFermi= -0.17353 T*S= -5.67E-13 nel(1)= 190.00 nel(
  1278. d=40,ls=0.0,diis 197 -1390.0479614404 -8.74D-01 1.49D+00 3.10D+05 73.1
  1279. Grid integrated density: 190.868240841572
  1280. Requested integration accuracy: 0.10E-06
  1281. sigma= .10D-02 eFermi= -0.15011 T*S= -2.07E-09 nel(1)= 190.00 nel(
  1282. d=40,ls=0.0,diis 198 -1350.8453560620 3.92D+01 1.84D+00 3.21D+05 73.4
  1283. Grid integrated density: 191.917588235477
  1284. Requested integration accuracy: 0.10E-06
  1285. sigma= .10D-02 eFermi= -0.24744 T*S= -4.65E-16 nel(1)= 190.00 nel(
  1286. d=40,ls=0.0,diis 199 -1306.2103896445 4.46D+01 1.68D+00 2.93D+05 73.7
  1287. Grid integrated density: 193.870896751243
  1288. Requested integration accuracy: 0.10E-06
  1289. sigma= .10D-02 eFermi= -0.17331 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1290. d=40,ls=0.0,diis 200 -1338.0557067952 -3.18D+01 1.62D+00 2.82D+05 74.1
  1291. Grid integrated density: 192.933582396993
  1292. Requested integration accuracy: 0.10E-06
  1293. sigma= .10D-02 eFermi= -0.18451 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1294. d=40,ls=0.0,diis 201 -1397.8752308066 -5.98D+01 1.38D+00 2.82D+05 74.4
  1295. Grid integrated density: 191.715057191384
  1296. Requested integration accuracy: 0.10E-06
  1297. sigma= .10D-02 eFermi= -0.25475 T*S= -6.08E-22 nel(1)= 190.00 nel(
  1298. d=40,ls=0.0,diis 202 -1392.2537909964 5.62D+00 1.41D+00 3.20D+05 74.7
  1299. Grid integrated density: 192.077530791389
  1300. Requested integration accuracy: 0.10E-06
  1301. sigma= .10D-02 eFermi= -0.26835 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1302. d=40,ls=0.0,diis 203 -1332.3320874047 5.99D+01 1.76D+00 3.24D+05 75.0
  1303. Grid integrated density: 192.974342642223
  1304. Requested integration accuracy: 0.10E-06
  1305. sigma= .10D-02 eFermi= -0.40622 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1306. d=40,ls=0.0,diis 204 -1312.4128624282 1.99D+01 1.44D+00 2.94D+05 75.4
  1307. Grid integrated density: 193.657650430414
  1308. Requested integration accuracy: 0.10E-06
  1309. sigma= .10D-02 eFermi= -0.30580 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1310. d=40,ls=0.0,diis 205 -1304.7499331758 7.66D+00 2.04D+00 2.71D+05 75.7
  1311. Grid integrated density: 192.764135744549
  1312. Requested integration accuracy: 0.10E-06
  1313. sigma= .10D-02 eFermi= -0.25692 T*S= -3.13E-13 nel(1)= 190.00 nel(
  1314. d=40,ls=0.0,diis 206 -1382.6804421000 -7.79D+01 1.40D+00 2.82D+05 76.1
  1315. Grid integrated density: 191.529899169079
  1316. Requested integration accuracy: 0.10E-06
  1317. sigma= .10D-02 eFermi= -0.35734 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1318. d=40,ls=0.0,diis 207 -1378.1451268590 4.54D+00 1.52D+00 3.18D+05 76.4
  1319. Grid integrated density: 192.146786199339
  1320. Requested integration accuracy: 0.10E-06
  1321. sigma= .10D-02 eFermi= -0.30137 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1322. d=40,ls=0.0,diis 208 -1316.9413135953 6.12D+01 1.60D+00 3.15D+05 76.7
  1323. Grid integrated density: 192.690587159831
  1324. Requested integration accuracy: 0.10E-06
  1325. sigma= .10D-02 eFermi= -0.29276 T*S= -1.23E-11 nel(1)= 190.00 nel(
  1326. d=40,ls=0.0,diis 209 -1320.5681842055 -3.63D+00 1.70D+00 3.12D+05 77.1
  1327. Grid integrated density: 193.281239765966
  1328. Requested integration accuracy: 0.10E-06
  1329. sigma= .10D-02 eFermi= -0.16985 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1330. d=40,ls=0.0,diis 210 -1310.2579485678 1.03D+01 1.89D+00 2.92D+05 77.4
  1331. Grid integrated density: 192.402202893762
  1332. Requested integration accuracy: 0.10E-06
  1333. sigma= .10D-02 eFermi= -0.28051 T*S= -9.05E-16 nel(1)= 190.00 nel(
  1334. d=40,ls=0.0,diis 211 -1355.0822097217 -4.48D+01 1.72D+00 2.81D+05 77.7
  1335. Grid integrated density: 191.798392248913
  1336. Requested integration accuracy: 0.10E-06
  1337. sigma= .10D-02 eFermi= -0.27045 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1338. d=40,ls=0.0,diis 212 -1303.4675056724 5.16D+01 1.99D+00 2.99D+05 78.1
  1339. Grid integrated density: 191.984291005495
  1340. Requested integration accuracy: 0.10E-06
  1341. sigma= .10D-02 eFermi= -0.36371 T*S= -7.09E-19 nel(1)= 190.00 nel(
  1342. d=40,ls=0.0,diis 213 -1328.9554756476 -2.55D+01 1.63D+00 3.12D+05 78.4
  1343. Grid integrated density: 192.167358103720
  1344. Requested integration accuracy: 0.10E-06
  1345. sigma= .10D-02 eFermi= -0.33762 T*S= -2.26E-14 nel(1)= 190.00 nel(
  1346. d=40,ls=0.0,diis 214 -1316.1882755859 1.28D+01 1.95D+00 2.99D+05 78.8
  1347. Grid integrated density: 192.298178568577
  1348. Requested integration accuracy: 0.10E-06
  1349. sigma= .10D-02 eFermi= -0.45369 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1350. d=40,ls=0.0,diis 215 -1326.1704572014 -9.98D+00 2.00D+00 2.95D+05 79.1
  1351. Grid integrated density: 192.228969280862
  1352. Requested integration accuracy: 0.10E-06
  1353. sigma= .10D-02 eFermi= -0.38889 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1354. d=40,ls=0.0,diis 216 -1327.4189250572 -1.25D+00 2.05D+00 2.82D+05 79.4
  1355. Grid integrated density: 192.656828577716
  1356. Requested integration accuracy: 0.10E-06
  1357. sigma= .10D-02 eFermi= -0.37678 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1358. d=40,ls=0.0,diis 217 -1290.4037101158 3.70D+01 2.16D+00 2.96D+05 79.8
  1359. Grid integrated density: 191.990228480871
  1360. Requested integration accuracy: 0.10E-06
  1361. sigma= .10D-02 eFermi= -0.36059 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1362. d=40,ls=0.0,diis 218 -1344.5265314591 -5.41D+01 1.62D+00 3.15D+05 80.1
  1363. Grid integrated density: 192.099767798433
  1364. Requested integration accuracy: 0.10E-06
  1365. sigma= .10D-02 eFermi= -0.33287 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1366. d=40,ls=0.0,diis 219 -1323.4170798213 2.11D+01 1.95D+00 3.18D+05 80.5
  1367. Grid integrated density: 192.288767905519
  1368. Requested integration accuracy: 0.10E-06
  1369. sigma= .10D-02 eFermi= -0.34772 T*S= -1.87E-06 nel(1)= 190.00 nel(
  1370. d=40,ls=0.0,diis 220 -1307.5950235936 1.58D+01 1.56D+00 3.00D+05 80.8
  1371. Grid integrated density: 192.432103645297
  1372. Requested integration accuracy: 0.10E-06
  1373. sigma= .10D-02 eFermi= -0.51388 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1374. d=40,ls=0.0,diis 221 -1327.7165780980 -2.01D+01 2.14D+00 2.95D+05 81.1
  1375. Grid integrated density: 192.736511009459
  1376. Requested integration accuracy: 0.10E-06
  1377. sigma= .10D-02 eFermi= -0.37656 T*S= -1.62E-12 nel(1)= 190.00 nel(
  1378. d=40,ls=0.0,diis 222 -1366.0486134848 -3.83D+01 1.55D+00 2.83D+05 81.5
  1379. Grid integrated density: 192.269093860693
  1380. Requested integration accuracy: 0.10E-06
  1381. sigma= .10D-02 eFermi= -0.36481 T*S= -8.42E-07 nel(1)= 190.00 nel(
  1382. d=40,ls=0.0,diis 223 -1363.7022995676 2.35D+00 1.81D+00 3.16D+05 81.8
  1383. Grid integrated density: 191.892850545597
  1384. Requested integration accuracy: 0.10E-06
  1385. sigma= .10D-02 eFermi= -0.36332 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1386. d=40,ls=0.0,diis 224 -1324.7040912856 3.90D+01 1.71D+00 3.02D+05 82.2
  1387. Grid integrated density: 191.985503586728
  1388. Requested integration accuracy: 0.10E-06
  1389. sigma= .10D-02 eFermi= -0.49331 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1390. d=40,ls=0.0,diis 225 -1329.3730288975 -4.67D+00 1.43D+00 3.08D+05 82.5
  1391. Grid integrated density: 193.261851376021
  1392. Requested integration accuracy: 0.10E-06
  1393. sigma= .10D-02 eFermi= -0.39142 T*S= -4.52E-21 nel(1)= 190.00 nel(
  1394. d=40,ls=0.0,diis 226 -1295.9654246106 3.34D+01 2.25D+00 2.90D+05 82.8
  1395. Grid integrated density: 192.799010507950
  1396. Requested integration accuracy: 0.10E-06
  1397. sigma= .10D-02 eFermi= -0.41549 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1398. d=40,ls=0.0,diis 227 -1336.1209530850 -4.02D+01 1.51D+00 2.71D+05 83.2
  1399. Grid integrated density: 192.452713743977
  1400. Requested integration accuracy: 0.10E-06
  1401. sigma= .10D-02 eFermi= -0.32479 T*S= -1.27E-11 nel(1)= 190.00 nel(
  1402. d=40,ls=0.0,diis 228 -1364.3291489196 -2.82D+01 1.59D+00 2.91D+05 83.5
  1403. Grid integrated density: 191.676974050730
  1404. Requested integration accuracy: 0.10E-06
  1405. sigma= .10D-02 eFermi= -0.38456 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1406. d=40,ls=0.0,diis 229 -1350.5583073684 1.38D+01 1.62D+00 3.12D+05 83.8
  1407. Grid integrated density: 191.940423799328
  1408. Requested integration accuracy: 0.10E-06
  1409. sigma= .10D-02 eFermi= -0.29988 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1410. d=40,ls=0.0,diis 230 -1298.5917518561 5.20D+01 1.85D+00 3.03D+05 84.2
  1411. Grid integrated density: 192.411256329300
  1412. Requested integration accuracy: 0.10E-06
  1413. sigma= .10D-02 eFermi= -0.32907 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1414. d=40,ls=0.0,diis 231 -1319.3010674080 -2.07D+01 2.09D+00 2.84D+05 84.5
  1415. Grid integrated density: 192.229813547249
  1416. Requested integration accuracy: 0.10E-06
  1417. sigma= .10D-02 eFermi= -0.30958 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1418. d=40,ls=0.0,diis 232 -1348.5281110306 -2.92D+01 2.01D+00 2.90D+05 84.9
  1419. Grid integrated density: 192.058620996335
  1420. Requested integration accuracy: 0.10E-06
  1421. sigma= .10D-02 eFermi= -0.31763 T*S= -7.15E-19 nel(1)= 190.00 nel(
  1422. d=40,ls=0.0,diis 233 -1371.1694713018 -2.26D+01 1.54D+00 2.98D+05 85.2
  1423. Grid integrated density: 191.494799440619
  1424. Requested integration accuracy: 0.10E-06
  1425. sigma= .10D-02 eFermi= -0.36132 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1426. d=40,ls=0.0,diis 234 -1343.7806519263 2.74D+01 1.84D+00 3.18D+05 85.6
  1427. Grid integrated density: 192.729815874047
  1428. Requested integration accuracy: 0.10E-06
  1429. sigma= .10D-02 eFermi= -0.25988 T*S= -1.14E-12 nel(1)= 190.00 nel(
  1430. d=40,ls=0.0,diis 235 -1290.5942629202 5.32D+01 1.95D+00 3.04D+05 85.9
  1431. Grid integrated density: 192.760274412841
  1432. Requested integration accuracy: 0.10E-06
  1433. sigma= .10D-02 eFermi= -0.29685 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1434. d=40,ls=0.0,diis 236 -1314.8316934963 -2.42D+01 1.65D+00 2.96D+05 86.2
  1435. Grid integrated density: 192.343465181004
  1436. Requested integration accuracy: 0.10E-06
  1437. sigma= .10D-02 eFermi= -0.34128 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1438. d=40,ls=0.0,diis 237 -1339.2638879642 -2.44D+01 2.00D+00 3.00D+05 86.6
  1439. Grid integrated density: 192.118797571738
  1440. Requested integration accuracy: 0.10E-06
  1441. sigma= .10D-02 eFermi= -0.39698 T*S= -4.29E-22 nel(1)= 190.00 nel(
  1442. d=40,ls=0.0,diis 238 -1370.4895716584 -3.12D+01 1.45D+00 2.96D+05 86.9
  1443. Grid integrated density: 192.433227294937
  1444. Requested integration accuracy: 0.10E-06
  1445. sigma= .10D-02 eFermi= -0.32823 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1446. d=40,ls=0.0,diis 239 -1353.3288945933 1.72D+01 1.48D+00 3.09D+05 87.2
  1447. Grid integrated density: 192.729948509222
  1448. Requested integration accuracy: 0.10E-06
  1449. sigma= .10D-02 eFermi= -0.36510 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1450. d=40,ls=0.0,diis 240 -1331.8831713323 2.14D+01 2.03D+00 3.00D+05 87.6
  1451. Grid integrated density: 192.412950963157
  1452. Requested integration accuracy: 0.10E-06
  1453. sigma= .10D-02 eFermi= -0.33534 T*S= -5.36E-10 nel(1)= 190.00 nel(
  1454. d=40,ls=0.0,diis 241 -1332.1911107921 -3.08D-01 1.27D+00 3.04D+05 87.9
  1455. Grid integrated density: 192.099982789339
  1456. Requested integration accuracy: 0.10E-06
  1457. sigma= .10D-02 eFermi= -0.35752 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1458. d=40,ls=0.0,diis 242 -1337.1078707350 -4.92D+00 2.02D+00 3.09D+05 88.3
  1459. Grid integrated density: 192.150518869948
  1460. Requested integration accuracy: 0.10E-06
  1461. sigma= .10D-02 eFermi= -0.34342 T*S= -3.53E-17 nel(1)= 190.00 nel(
  1462. d=40,ls=0.0,diis 243 -1352.5315416450 -1.54D+01 1.53D+00 2.92D+05 88.6
  1463. Grid integrated density: 192.566883143842
  1464. Requested integration accuracy: 0.10E-06
  1465. sigma= .10D-02 eFermi= -0.44647 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1466. d=40,ls=0.0,diis 244 -1348.0302145288 4.50D+00 2.00D+00 2.91D+05 88.9
  1467. Grid integrated density: 193.554727635184
  1468. Requested integration accuracy: 0.10E-06
  1469. sigma= .10D-02 eFermi= -0.49075 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1470. d=40,ls=0.0,diis 245 -1353.1047335978 -5.07D+00 1.78D+00 3.13D+05 89.3
  1471. Grid integrated density: 192.571646070966
  1472. Requested integration accuracy: 0.10E-06
  1473. sigma= .10D-02 eFermi= -0.46286 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1474. d=40,ls=0.0,diis 246 -1364.6120127575 -1.15D+01 1.59D+00 3.26D+05 89.6
  1475. Grid integrated density: 192.085824128086
  1476. Requested integration accuracy: 0.10E-06
  1477. sigma= .10D-02 eFermi= -0.42520 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1478. d=40,ls=0.0,diis 247 -1324.5317760702 4.01D+01 2.24D+00 3.16D+05 89.9
  1479. Grid integrated density: 192.151661314629
  1480. Requested integration accuracy: 0.10E-06
  1481. sigma= .10D-02 eFermi= -0.35590 T*S= -2.82E-09 nel(1)= 190.00 nel(
  1482. d=40,ls=0.0,diis 248 -1330.5891261225 -6.06D+00 1.82D+00 2.93D+05 90.2
  1483. Grid integrated density: 192.408394331803
  1484. Requested integration accuracy: 0.10E-06
  1485. sigma= .10D-02 eFermi= -0.48255 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1486. d=40,ls=0.0,diis 249 -1318.5282277962 1.21D+01 1.95D+00 2.82D+05 90.6
  1487. Grid integrated density: 193.050399282251
  1488. Requested integration accuracy: 0.10E-06
  1489. sigma= .10D-02 eFermi= -0.38186 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1490. d=40,ls=0.0,diis 250 -1353.8246428889 -3.53D+01 1.62D+00 2.93D+05 90.9
  1491. Grid integrated density: 191.954103800895
  1492. Requested integration accuracy: 0.10E-06
  1493. sigma= .10D-02 eFermi= -0.43760 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1494. d=40,ls=0.0,diis 251 -1368.6304588638 -1.48D+01 1.90D+00 3.27D+05 91.2
  1495. Grid integrated density: 191.994970506188
  1496. Requested integration accuracy: 0.10E-06
  1497. sigma= .10D-02 eFermi= -0.41746 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1498. d=40,ls=0.0,diis 252 -1294.3004879585 7.43D+01 2.10D+00 3.17D+05 91.6
  1499. Grid integrated density: 192.952223780195
  1500. Requested integration accuracy: 0.10E-06
  1501. sigma= .10D-02 eFermi= -0.29397 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1502. d=40,ls=0.0,diis 253 -1265.3492154719 2.90D+01 2.02D+00 2.90D+05 91.9
  1503. Grid integrated density: 193.334264796367
  1504. Requested integration accuracy: 0.10E-06
  1505. sigma= .10D-02 eFermi= -0.31566 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1506. d=40,ls=0.0,diis 254 -1319.5040546007 -5.42D+01 2.22D+00 2.79D+05 92.3
  1507. Grid integrated density: 193.137502851299
  1508. Requested integration accuracy: 0.10E-06
  1509. sigma= .10D-02 eFermi= -0.15211 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1510. d=40,ls=0.0,diis 255 -1367.4353581602 -4.79D+01 1.88D+00 3.12D+05 92.6
  1511. Grid integrated density: 191.854666326008
  1512. Requested integration accuracy: 0.10E-06
  1513. sigma= .10D-02 eFermi= -0.14911 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1514. d=40,ls=0.0,diis 256 -1367.2206064055 2.15D-01 1.96D+00 3.43D+05 92.9
  1515. Grid integrated density: 192.176131559644
  1516. Requested integration accuracy: 0.10E-06
  1517. sigma= .10D-02 eFermi= -0.30411 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1518. d=40,ls=0.0,diis 257 -1325.4217773754 4.18D+01 1.77D+00 3.25D+05 93.3
  1519. Grid integrated density: 193.132604305122
  1520. Requested integration accuracy: 0.10E-06
  1521. sigma= .10D-02 eFermi= -0.26191 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1522. d=40,ls=0.0,diis 258 -1271.6971665649 5.37D+01 1.89D+00 2.91D+05 93.6
  1523. Grid integrated density: 193.465878325833
  1524. Requested integration accuracy: 0.10E-06
  1525. sigma= .10D-02 eFermi= -0.19130 T*S= -3.98E-14 nel(1)= 190.00 nel(
  1526. d=40,ls=0.0,diis 259 -1334.0258975554 -6.23D+01 1.96D+00 2.66D+05 93.9
  1527. Grid integrated density: 193.012269728704
  1528. Requested integration accuracy: 0.10E-06
  1529. sigma= .10D-02 eFermi= -0.14283 T*S= -3.70E-12 nel(1)= 190.00 nel(
  1530. d=40,ls=0.0,diis 260 -1370.6074477518 -3.66D+01 1.69D+00 2.93D+05 94.3
  1531. Grid integrated density: 192.087667413275
  1532. Requested integration accuracy: 0.10E-06
  1533. sigma= .10D-02 eFermi= -0.16211 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1534. d=40,ls=0.0,diis 261 -1345.0870831597 2.55D+01 2.08D+00 3.20D+05 94.6
  1535. Grid integrated density: 192.042823370888
  1536. Requested integration accuracy: 0.10E-06
  1537. sigma= .10D-02 eFermi= -0.14865 T*S= -1.56E-11 nel(1)= 190.00 nel(
  1538. d=40,ls=0.0,diis 262 -1341.7929545271 3.29D+00 1.92D+00 3.17D+05 94.9
  1539. Grid integrated density: 192.134057846558
  1540. Requested integration accuracy: 0.10E-06
  1541. sigma= .10D-02 eFermi= -0.26042 T*S= -1.65E-18 nel(1)= 190.00 nel(
  1542. d=40,ls=0.0,diis 263 -1346.5664692898 -4.77D+00 1.81D+00 3.01D+05 95.2
  1543. Grid integrated density: 192.924911163003
  1544. Requested integration accuracy: 0.10E-06
  1545. sigma= .10D-02 eFermi= -0.26285 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1546. d=40,ls=0.0,diis 264 -1335.6954767616 1.09D+01 3.33D+00 3.00D+05 95.5
  1547. Grid integrated density: 192.401980657550
  1548. Requested integration accuracy: 0.10E-06
  1549. sigma= .10D-02 eFermi= -0.46904 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1550. d=40,ls=0.0,diis 265 -1236.4401015324 9.93D+01 2.14D+00 3.13D+05 95.9
  1551. Grid integrated density: 192.896946689729
  1552. Requested integration accuracy: 0.10E-06
  1553. sigma= .10D-02 eFermi= -0.33879 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1554. d=40,ls=0.0,diis 266 -1219.8483839808 1.66D+01 1.93D+00 3.23D+05 96.2
  1555. Grid integrated density: 193.132572031734
  1556. Requested integration accuracy: 0.10E-06
  1557. sigma= .10D-02 eFermi= -0.30944 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1558. d=40,ls=0.0,diis 267 -1238.9638304606 -1.91D+01 2.06D+00 3.18D+05 96.6
  1559. Grid integrated density: 192.151059557784
  1560. Requested integration accuracy: 0.10E-06
  1561. sigma= .10D-02 eFermi= -0.36720 T*S= -3.77E-19 nel(1)= 190.00 nel(
  1562. d=40,ls=0.0,diis 268 -1230.1132713365 8.85D+00 1.62D+00 3.08D+05 96.9
  1563. Grid integrated density: 192.754606378412
  1564. Requested integration accuracy: 0.10E-06
  1565. sigma= .10D-02 eFermi= -0.15670 T*S= -1.95E-11 nel(1)= 190.00 nel(
  1566. d=40,ls=0.0,diis 269 -1250.0978049027 -2.00D+01 2.68D+00 3.02D+05 97.2
  1567. Grid integrated density: 192.278392250672
  1568. Requested integration accuracy: 0.10E-06
  1569. sigma= .10D-02 eFermi= -0.60243 T*S= -3.74E-05 nel(1)= 190.00 nel(
  1570. d=40,ls=0.0,diis 270 -1349.4381794608 -9.93D+01 1.89D+00 2.90D+05 97.6
  1571. Grid integrated density: 192.738028165777
  1572. Requested integration accuracy: 0.10E-06
  1573. sigma= .10D-02 eFermi= -0.55568 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1574. d=40,ls=0.0,diis 271 -1339.0671420691 1.04D+01 2.00D+00 3.07D+05 97.9
  1575. Grid integrated density: 192.742463782130
  1576. Requested integration accuracy: 0.10E-06
  1577. sigma= .10D-02 eFermi= -0.55389 T*S= -6.89E-21 nel(1)= 190.00 nel(
  1578. d=40,ls=0.0,diis 272 -1322.3480341951 1.67D+01 1.84D+00 3.15D+05 98.2
  1579. Grid integrated density: 191.634601725351
  1580. Requested integration accuracy: 0.10E-06
  1581. sigma= .10D-02 eFermi= -0.63051 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1582. d=40,ls=0.0,diis 273 -1311.6805962720 1.07D+01 1.55D+00 3.21D+05 98.6
  1583. Grid integrated density: 192.472474589229
  1584. Requested integration accuracy: 0.10E-06
  1585. sigma= .10D-02 eFermi= -0.70786 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1586. d=40,ls=0.0,diis 274 -1259.7161360460 5.20D+01 1.95D+00 3.14D+05 98.9
  1587. Grid integrated density: 192.481838522121
  1588. Requested integration accuracy: 0.10E-06
  1589. sigma= .10D-02 eFermi= -0.51042 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1590. d=40,ls=0.0,diis 275 -1298.2227028304 -3.85D+01 1.69D+00 2.81D+05 99.2
  1591. Grid integrated density: 192.906603658392
  1592. Requested integration accuracy: 0.10E-06
  1593. sigma= .10D-02 eFermi= -0.60080 T*S= -1.37E-12 nel(1)= 190.00 nel(
  1594. d=40,ls=0.0,diis 276 -1340.5485674290 -4.23D+01 1.57D+00 2.96D+05 99.6
  1595. Grid integrated density: 192.132731556303
  1596. Requested integration accuracy: 0.10E-06
  1597. sigma= .10D-02 eFermi= -0.56234 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1598. d=40,ls=0.0,diis 277 -1340.2660779606 2.82D-01 1.43D+00 3.03D+05 99.9
  1599. Grid integrated density: 191.213133791874
  1600. Requested integration accuracy: 0.10E-06
  1601. sigma= .10D-02 eFermi= -0.37520 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1602. d=40,ls=0.0,diis 278 -1323.7872324510 1.65D+01 1.63D+00 3.20D+05 100.2
  1603. Grid integrated density: 191.867269770458
  1604. Requested integration accuracy: 0.10E-06
  1605. sigma= .10D-02 eFermi= -0.44347 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1606. d=40,ls=0.0,diis 279 -1311.8442874072 1.19D+01 2.04D+00 3.04D+05 100.6
  1607. Grid integrated density: 192.624867237406
  1608. Requested integration accuracy: 0.10E-06
  1609. sigma= .10D-02 eFermi= -0.29105 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1610. d=40,ls=0.0,diis 280 -1328.8892946413 -1.70D+01 1.82D+00 2.84D+05 100.9
  1611. Grid integrated density: 192.780294282632
  1612. Requested integration accuracy: 0.10E-06
  1613. sigma= .10D-02 eFermi= -0.28105 T*S= -3.90E-12 nel(1)= 190.00 nel(
  1614. d=40,ls=0.0,diis 281 -1358.3930992481 -2.95D+01 1.56D+00 3.08D+05 101.2
  1615. Grid integrated density: 191.828445550318
  1616. Requested integration accuracy: 0.10E-06
  1617. sigma= .10D-02 eFermi= -0.29368 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1618. d=40,ls=0.0,diis 282 -1348.1792459238 1.02D+01 1.48D+00 3.14D+05 101.6
  1619. Grid integrated density: 191.063136787466
  1620. Requested integration accuracy: 0.10E-06
  1621. sigma= .10D-02 eFermi= -0.30949 T*S= -1.85E-13 nel(1)= 190.00 nel(
  1622. d=40,ls=0.0,diis 283 -1328.7216724847 1.95D+01 2.21D+00 3.15D+05 101.9
  1623. Grid integrated density: 192.413586918047
  1624. Requested integration accuracy: 0.10E-06
  1625. sigma= .10D-02 eFermi= -0.28540 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1626. d=40,ls=0.0,diis 284 -1304.9072198861 2.38D+01 1.83D+00 3.01D+05 102.2
  1627. Grid integrated density: 193.485718085362
  1628. Requested integration accuracy: 0.10E-06
  1629. sigma= .10D-02 eFermi= -0.34209 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1630. d=40,ls=0.0,diis 285 -1318.9579043290 -1.41D+01 1.95D+00 2.91D+05 102.6
  1631. Grid integrated density: 193.065745707437
  1632. Requested integration accuracy: 0.10E-06
  1633. sigma= .10D-02 eFermi= -0.35459 T*S= -2.89E-04 nel(1)= 190.00 nel(
  1634. d=40,ls=0.0,diis 286 -1379.3233637518 -6.04D+01 1.91D+00 3.05D+05 102.9
  1635. Grid integrated density: 192.012837973569
  1636. Requested integration accuracy: 0.10E-06
  1637. sigma= .10D-02 eFermi= -0.44760 T*S= -7.00E-19 nel(1)= 190.00 nel(
  1638. d=40,ls=0.0,diis 287 -1354.1706378439 2.52D+01 1.64D+00 3.04D+05 103.2
  1639. Grid integrated density: 191.398704147739
  1640. Requested integration accuracy: 0.10E-06
  1641. sigma= .10D-02 eFermi= -0.42486 T*S= -2.92E-12 nel(1)= 190.00 nel(
  1642. d=40,ls=0.0,diis 288 -1312.2970491580 4.19D+01 2.24D+00 3.13D+05 103.6
  1643. Grid integrated density: 193.118481436821
  1644. Requested integration accuracy: 0.10E-06
  1645. sigma= .10D-02 eFermi= -0.33408 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1646. d=40,ls=0.0,diis 289 -1289.6661785644 2.26D+01 1.84D+00 2.99D+05 103.9
  1647. Grid integrated density: 192.978436208392
  1648. Requested integration accuracy: 0.10E-06
  1649. sigma= .10D-02 eFermi= -0.32112 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1650. d=40,ls=0.0,diis 290 -1332.4828721742 -4.28D+01 1.97D+00 2.97D+05 104.3
  1651. Grid integrated density: 192.029462720685
  1652. Requested integration accuracy: 0.10E-06
  1653. sigma= .10D-02 eFermi= -0.35047 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1654. d=40,ls=0.0,diis 291 -1366.7862310799 -3.43D+01 1.98D+00 2.88D+05 104.6
  1655. Grid integrated density: 191.774543380818
  1656. Requested integration accuracy: 0.10E-06
  1657. sigma= .10D-02 eFermi= -0.41551 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1658. d=40,ls=0.0,diis 292 -1364.2319334250 2.55D+00 1.62D+00 3.07D+05 104.9
  1659. Grid integrated density: 192.988153472297
  1660. Requested integration accuracy: 0.10E-06
  1661. sigma= .10D-02 eFermi= -0.39064 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1662. d=40,ls=0.0,diis 293 -1318.2296236693 4.60D+01 2.10D+00 3.05D+05 105.3
  1663. Grid integrated density: 193.672732734869
  1664. Requested integration accuracy: 0.10E-06
  1665. sigma= .10D-02 eFermi= -0.39545 T*S= -2.25E-13 nel(1)= 190.00 nel(
  1666. d=40,ls=0.0,diis 294 -1328.7496144345 -1.05D+01 1.77D+00 3.06D+05 105.6
  1667. Grid integrated density: 192.970786440355
  1668. Requested integration accuracy: 0.10E-06
  1669. sigma= .10D-02 eFermi= -0.23921 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1670. d=40,ls=0.0,diis 295 -1339.9801529682 -1.12D+01 1.87D+00 3.11D+05 106.0
  1671. Grid integrated density: 191.831637053293
  1672. Requested integration accuracy: 0.10E-06
  1673. sigma= .10D-02 eFermi= -0.32597 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1674. d=40,ls=0.0,diis 296 -1363.5738169024 -2.36D+01 2.02D+00 2.98D+05 106.3
  1675. Grid integrated density: 191.895624113234
  1676. Requested integration accuracy: 0.10E-06
  1677. sigma= .10D-02 eFermi= -0.37991 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1678. d=40,ls=0.0,diis 297 -1361.1777619276 2.40D+00 1.65D+00 3.09D+05 106.7
  1679. Grid integrated density: 193.501224268027
  1680. Requested integration accuracy: 0.10E-06
  1681. sigma= .10D-02 eFermi= -0.33307 T*S= -1.92E-21 nel(1)= 190.00 nel(
  1682. d=40,ls=0.0,diis 298 -1317.6266498293 4.36D+01 2.01D+00 2.99D+05 107.0
  1683. Grid integrated density: 193.441273742895
  1684. Requested integration accuracy: 0.10E-06
  1685. sigma= .10D-02 eFermi= -0.34482 T*S= -9.13E-19 nel(1)= 190.00 nel(
  1686. d=40,ls=0.0,diis 299 -1355.5794862560 -3.80D+01 1.85D+00 3.21D+05 107.3
  1687. Grid integrated density: 192.092798843383
  1688. Requested integration accuracy: 0.10E-06
  1689. sigma= .10D-02 eFermi= -0.31484 T*S= -5.88E-13 nel(1)= 190.00 nel(
  1690. d=40,ls=0.0,diis 300 -1370.1898352829 -1.46D+01 1.77D+00 3.26D+05 107.6
  1691. Grid integrated density: 191.715156937053
  1692. Requested integration accuracy: 0.10E-06
  1693. sigma= .10D-02 eFermi= -0.33756 T*S= -1.16E-18 nel(1)= 190.00 nel(
  1694. d=40,ls=0.0,diis 301 -1342.7560332757 2.74D+01 1.92D+00 3.03D+05 108.0
  1695. Grid integrated density: 191.790160495811
  1696. Requested integration accuracy: 0.10E-06
  1697. sigma= .10D-02 eFermi= -0.29389 T*S= -1.37E-16 nel(1)= 190.00 nel(
  1698. d=40,ls=0.0,diis 302 -1342.9681050939 -2.12D-01 1.80D+00 3.01D+05 108.3
  1699. Grid integrated density: 192.946104023480
  1700. Requested integration accuracy: 0.10E-06
  1701. sigma= .10D-02 eFermi= -0.32212 T*S= -2.96E-14 nel(1)= 190.00 nel(
  1702. d=40,ls=0.0,diis 303 -1354.5713904349 -1.16D+01 1.42D+00 3.10D+05 108.7
  1703. Grid integrated density: 192.940331776426
  1704. Requested integration accuracy: 0.10E-06
  1705. sigma= .10D-02 eFermi= -0.30607 T*S= -2.58E-22 nel(1)= 190.00 nel(
  1706. d=40,ls=0.0,diis 304 -1351.2456483057 3.33D+00 1.69D+00 3.23D+05 109.0
  1707. Grid integrated density: 191.903905555382
  1708. Requested integration accuracy: 0.10E-06
  1709. sigma= .10D-02 eFermi= -0.48833 T*S= -2.65E-12 nel(1)= 190.00 nel(
  1710. d=40,ls=0.0,diis 305 -1338.2442592409 1.30D+01 1.83D+00 3.15D+05 109.3
  1711. Grid integrated density: 192.838657627384
  1712. Requested integration accuracy: 0.10E-06
  1713. sigma= .10D-02 eFermi= -0.19052 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1714. d=40,ls=0.0,diis 306 -1341.4272012060 -3.18D+00 1.81D+00 2.97D+05 109.7
  1715. Grid integrated density: 193.121874410077
  1716. Requested integration accuracy: 0.10E-06
  1717. sigma= .10D-02 eFermi= -0.20406 T*S= -1.67E-16 nel(1)= 190.00 nel(
  1718. d=40,ls=0.0,diis 307 -1356.4316149950 -1.50D+01 2.00D+00 2.92D+05 110.0
  1719. Grid integrated density: 192.901879336111
  1720. Requested integration accuracy: 0.10E-06
  1721. sigma= .10D-02 eFermi= -0.33721 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1722. d=40,ls=0.0,diis 308 -1372.0803942546 -1.56D+01 1.39D+00 2.88D+05 110.3
  1723. Grid integrated density: 192.582258908070
  1724. Requested integration accuracy: 0.10E-06
  1725. sigma= .10D-02 eFermi= -0.40906 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1726. d=40,ls=0.0,diis 309 -1354.3287515925 1.78D+01 2.07D+00 3.13D+05 110.7
  1727. Grid integrated density: 191.916646385267
  1728. Requested integration accuracy: 0.10E-06
  1729. sigma= .10D-02 eFermi= -0.59165 T*S= -3.96E-14 nel(1)= 190.00 nel(
  1730. d=40,ls=0.0,diis 310 -1305.7942700769 4.85D+01 1.93D+00 2.98D+05 111.0
  1731. Grid integrated density: 192.621696314774
  1732. Requested integration accuracy: 0.10E-06
  1733. sigma= .10D-02 eFermi= -0.54679 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1734. d=40,ls=0.0,diis 311 -1307.2757821296 -1.48D+00 1.94D+00 2.83D+05 111.4
  1735. Grid integrated density: 193.293563510600
  1736. Requested integration accuracy: 0.10E-06
  1737. sigma= .10D-02 eFermi= -0.40538 T*S= -4.16E-21 nel(1)= 190.00 nel(
  1738. d=40,ls=0.0,diis 312 -1336.5094406075 -2.92D+01 1.75D+00 2.82D+05 111.7
  1739. Grid integrated density: 192.692722323436
  1740. Requested integration accuracy: 0.10E-06
  1741. sigma= .10D-02 eFermi= -0.54371 T*S= -3.97E-08 nel(1)= 190.00 nel(
  1742. d=40,ls=0.0,diis 313 -1358.7082947480 -2.22D+01 1.33D+00 2.86D+05 112.0
  1743. Grid integrated density: 192.356749200212
  1744. Requested integration accuracy: 0.10E-06
  1745. sigma= .10D-02 eFermi= -0.43634 T*S= -1.85E-13 nel(1)= 190.00 nel(
  1746. d=40,ls=0.0,diis 314 -1352.7346557674 5.97D+00 1.87D+00 3.15D+05 112.4
  1747. Grid integrated density: 191.981179909757
  1748. Requested integration accuracy: 0.10E-06
  1749. sigma= .10D-02 eFermi= -0.53596 T*S= -7.18E-14 nel(1)= 190.00 nel(
  1750. d=40,ls=0.0,diis 315 -1343.7721952207 8.96D+00 1.80D+00 3.06D+05 112.7
  1751. Grid integrated density: 192.934730543042
  1752. Requested integration accuracy: 0.10E-06
  1753. sigma= .10D-02 eFermi= -0.50805 T*S= -7.77E-24 nel(1)= 190.00 nel(
  1754. d=40,ls=0.0,diis 316 -1323.5188753400 2.03D+01 1.98D+00 2.95D+05 113.1
  1755. Grid integrated density: 193.016710003581
  1756. Requested integration accuracy: 0.10E-06
  1757. sigma= .10D-02 eFermi= -0.48046 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1758. d=40,ls=0.0,diis 317 -1338.3793624879 -1.49D+01 1.99D+00 2.83D+05 113.4
  1759. Grid integrated density: 192.183146508670
  1760. Requested integration accuracy: 0.10E-06
  1761. sigma= .10D-02 eFermi= -0.43187 T*S= -9.15E-24 nel(1)= 190.00 nel(
  1762. d=40,ls=0.0,diis 318 -1370.5578655531 -3.22D+01 1.36D+00 3.05D+05 113.7
  1763. Grid integrated density: 192.575150615508
  1764. Requested integration accuracy: 0.10E-06
  1765. sigma= .10D-02 eFermi= -0.49178 T*S= -1.64E-06 nel(1)= 190.00 nel(
  1766. d=40,ls=0.0,diis 319 -1336.8167401846 3.37D+01 1.97D+00 3.17D+05 114.1
  1767. Grid integrated density: 192.881322455071
  1768. Requested integration accuracy: 0.10E-06
  1769. sigma= .10D-02 eFermi= -0.45965 T*S= -1.20E-17 nel(1)= 190.00 nel(
  1770. d=40,ls=0.0,diis 320 -1310.3843162318 2.64D+01 1.80D+00 3.08D+05 114.4
  1771. Grid integrated density: 192.881763623205
  1772. Requested integration accuracy: 0.10E-06
  1773. sigma= .10D-02 eFermi= -0.26152 T*S= -2.29E-17 nel(1)= 190.00 nel(
  1774. d=40,ls=0.0,diis 321 -1285.6755855795 2.47D+01 1.96D+00 2.93D+05 114.7
  1775. Grid integrated density: 192.441560557158
  1776. Requested integration accuracy: 0.10E-06
  1777. sigma= .10D-02 eFermi= -0.26326 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1778. d=40,ls=0.0,diis 322 -1358.7337637572 -7.31D+01 1.95D+00 2.98D+05 115.1
  1779. Grid integrated density: 191.535882735033
  1780. Requested integration accuracy: 0.10E-06
  1781. sigma= .10D-02 eFermi= -0.35130 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1782. d=40,ls=0.0,diis 323 -1366.8575001363 -8.12D+00 1.79D+00 3.12D+05 115.4
  1783. Grid integrated density: 192.428770545543
  1784. Requested integration accuracy: 0.10E-06
  1785. sigma= .10D-02 eFermi= -0.42369 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1786. d=40,ls=0.0,diis 324 -1298.9876006508 6.79D+01 1.69D+00 3.10D+05 115.7
  1787. Grid integrated density: 192.715299736062
  1788. Requested integration accuracy: 0.10E-06
  1789. sigma= .10D-02 eFermi= -0.43229 T*S= -1.96E-18 nel(1)= 190.00 nel(
  1790. d=40,ls=0.0,diis 325 -1296.1022803859 2.89D+00 1.79D+00 3.08D+05 116.0
  1791. Grid integrated density: 192.334254984189
  1792. Requested integration accuracy: 0.10E-06
  1793. sigma= .10D-02 eFermi= -0.43584 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1794. d=40,ls=0.0,diis 326 -1284.0286010923 1.21D+01 1.80D+00 3.01D+05 116.4
  1795. Grid integrated density: 191.821509702571
  1796. Requested integration accuracy: 0.10E-06
  1797. sigma= .10D-02 eFermi= -0.48238 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1798. d=40,ls=0.0,diis 327 -1291.2964166741 -7.27D+00 2.09D+00 3.02D+05 116.7
  1799. Grid integrated density: 192.623612845207
  1800. Requested integration accuracy: 0.10E-06
  1801. sigma= .10D-02 eFermi= -0.37541 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1802. d=40,ls=0.0,diis 328 -1330.7872593980 -3.95D+01 1.70D+00 3.05D+05 117.0
  1803. Grid integrated density: 192.357085685012
  1804. Requested integration accuracy: 0.10E-06
  1805. sigma= .10D-02 eFermi= -0.37766 T*S= -2.41E-23 nel(1)= 190.00 nel(
  1806. d=40,ls=0.0,diis 329 -1349.4221039022 -1.86D+01 1.96D+00 3.01D+05 117.4
  1807. Grid integrated density: 192.329025005193
  1808. Requested integration accuracy: 0.10E-06
  1809. sigma= .10D-02 eFermi= -0.38852 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1810. d=40,ls=0.0,diis 330 -1347.4053392048 2.02D+00 1.77D+00 3.00D+05 117.7
  1811. Grid integrated density: 192.151101537043
  1812. Requested integration accuracy: 0.10E-06
  1813. sigma= .10D-02 eFermi= -0.40878 T*S= -5.72E-13 nel(1)= 190.00 nel(
  1814. d=40,ls=0.0,diis 331 -1338.2149528586 9.19D+00 2.10D+00 3.08D+05 118.0
  1815. Grid integrated density: 192.058337405545
  1816. Requested integration accuracy: 0.10E-06
  1817. sigma= .10D-02 eFermi= -0.54663 T*S= -6.55E-07 nel(1)= 190.00 nel(
  1818. d=40,ls=0.0,diis 332 -1329.4922574236 8.72D+00 2.15D+00 3.06D+05 118.4
  1819. Grid integrated density: 192.944467718701
  1820. Requested integration accuracy: 0.10E-06
  1821. sigma= .10D-02 eFermi= -0.49244 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1822. d=40,ls=0.0,diis 333 -1303.1890002317 2.63D+01 2.46D+00 2.82D+05 118.7
  1823. Grid integrated density: 193.153040812270
  1824. Requested integration accuracy: 0.10E-06
  1825. sigma= .10D-02 eFermi= -0.46017 T*S= -4.98E-19 nel(1)= 190.00 nel(
  1826. d=40,ls=0.0,diis 334 -1354.4408463392 -5.13D+01 1.66D+00 3.05D+05 119.1
  1827. Grid integrated density: 192.331637982250
  1828. Requested integration accuracy: 0.10E-06
  1829. sigma= .10D-02 eFermi= -0.60286 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1830. d=40,ls=0.0,diis 335 -1357.5570044933 -3.12D+00 1.79D+00 3.25D+05 119.4
  1831. Grid integrated density: 191.967221771507
  1832. Requested integration accuracy: 0.10E-06
  1833. sigma= .10D-02 eFermi= -0.46972 T*S= -1.67E-18 nel(1)= 190.00 nel(
  1834. d=40,ls=0.0,diis 336 -1329.9475494754 2.76D+01 1.93D+00 3.11D+05 119.8
  1835. Grid integrated density: 192.751551342158
  1836. Requested integration accuracy: 0.10E-06
  1837. sigma= .10D-02 eFermi= -0.45151 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1838. d=40,ls=0.0,diis 337 -1319.7869793154 1.02D+01 1.73D+00 3.03D+05 120.1
  1839. Grid integrated density: 193.601317499508
  1840. Requested integration accuracy: 0.10E-06
  1841. sigma= .10D-02 eFermi= -0.32745 T*S= -1.07E-14 nel(1)= 190.00 nel(
  1842. d=40,ls=0.0,diis 338 -1314.2934585840 5.49D+00 2.16D+00 2.90D+05 120.4
  1843. Grid integrated density: 193.208197264360
  1844. Requested integration accuracy: 0.10E-06
  1845. sigma= .10D-02 eFermi= -0.27971 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1846. d=40,ls=0.0,diis 339 -1357.3282648750 -4.30D+01 1.48D+00 3.02D+05 120.8
  1847. Grid integrated density: 191.930752185260
  1848. Requested integration accuracy: 0.10E-06
  1849. sigma= .10D-02 eFermi= -0.25673 T*S= -4.99E-17 nel(1)= 190.00 nel(
  1850. d=40,ls=0.0,diis 340 -1363.5474546856 -6.22D+00 1.76D+00 3.19D+05 121.1
  1851. Grid integrated density: 191.660675342647
  1852. Requested integration accuracy: 0.10E-06
  1853. sigma= .10D-02 eFermi= -0.33452 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1854. d=40,ls=0.0,diis 341 -1342.2830595468 2.13D+01 1.96D+00 3.23D+05 121.5
  1855. Grid integrated density: 192.966722022813
  1856. Requested integration accuracy: 0.10E-06
  1857. sigma= .10D-02 eFermi= -0.33730 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1858. d=40,ls=0.0,diis 342 -1303.3967673933 3.89D+01 1.71D+00 3.09D+05 121.8
  1859. Grid integrated density: 193.900023228398
  1860. Requested integration accuracy: 0.10E-06
  1861. sigma= .10D-02 eFermi= -0.23346 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1862. d=40,ls=0.0,diis 343 -1313.6802363137 -1.03D+01 2.11D+00 2.93D+05 122.1
  1863. Grid integrated density: 192.910483139520
  1864. Requested integration accuracy: 0.10E-06
  1865. sigma= .10D-02 eFermi= -0.28035 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1866. d=40,ls=0.0,diis 344 -1359.8278465647 -4.61D+01 1.56D+00 2.91D+05 122.4
  1867. Grid integrated density: 191.622967740067
  1868. Requested integration accuracy: 0.10E-06
  1869. sigma= .10D-02 eFermi= -0.27131 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1870. d=40,ls=0.0,diis 345 -1372.4947659134 -1.27D+01 1.59D+00 3.10D+05 122.8
  1871. Grid integrated density: 191.650450447289
  1872. Requested integration accuracy: 0.10E-06
  1873. sigma= .10D-02 eFermi= -0.31230 T*S= -1.81E-05 nel(1)= 190.00 nel(
  1874. d=40,ls=0.0,diis 346 -1347.4206867992 2.51D+01 1.79D+00 3.10D+05 123.1
  1875. Grid integrated density: 193.221851382852
  1876. Requested integration accuracy: 0.10E-06
  1877. sigma= .10D-02 eFermi= -0.32266 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1878. d=40,ls=0.0,diis 347 -1327.7716250581 1.96D+01 1.78D+00 3.06D+05 123.5
  1879. Grid integrated density: 192.883723539893
  1880. Requested integration accuracy: 0.10E-06
  1881. sigma= .10D-02 eFermi= -0.37071 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1882. d=40,ls=0.0,diis 348 -1345.5590930594 -1.78D+01 1.81D+00 2.84D+05 123.8
  1883. Grid integrated density: 192.202904440615
  1884. Requested integration accuracy: 0.10E-06
  1885. sigma= .10D-02 eFermi= -0.35633 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1886. d=40,ls=0.0,diis 349 -1373.6141910562 -2.81D+01 1.84D+00 2.91D+05 124.1
  1887. Grid integrated density: 191.367089368752
  1888. Requested integration accuracy: 0.10E-06
  1889. sigma= .10D-02 eFermi= -0.38560 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1890. d=40,ls=0.0,diis 350 -1360.9045127261 1.27D+01 1.57D+00 3.03D+05 124.5
  1891. Grid integrated density: 192.659282351403
  1892. Requested integration accuracy: 0.10E-06
  1893. sigma= .10D-02 eFermi= -0.29789 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1894. d=40,ls=0.0,diis 351 -1338.4945321903 2.24D+01 1.72D+00 3.08D+05 124.8
  1895. Grid integrated density: 193.711502816795
  1896. Requested integration accuracy: 0.10E-06
  1897. sigma= .10D-02 eFermi= -0.35761 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1898. d=40,ls=0.0,diis 352 -1342.0669256260 -3.57D+00 1.64D+00 3.06D+05 125.2
  1899. Grid integrated density: 192.647478901771
  1900. Requested integration accuracy: 0.10E-06
  1901. sigma= .10D-02 eFermi= -0.35229 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1902. d=40,ls=0.0,diis 353 -1367.2029776498 -2.51D+01 1.60D+00 2.96D+05 125.5
  1903. Grid integrated density: 191.983328458734
  1904. Requested integration accuracy: 0.10E-06
  1905. sigma= .10D-02 eFermi= -0.35572 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1906. d=40,ls=0.0,diis 354 -1364.2686128848 2.93D+00 1.98D+00 3.12D+05 125.8
  1907. Grid integrated density: 192.102239501613
  1908. Requested integration accuracy: 0.10E-06
  1909. sigma= .10D-02 eFermi= -0.45208 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1910. d=40,ls=0.0,diis 355 -1319.5736477939 4.47D+01 1.69D+00 2.95D+05 126.1
  1911. Grid integrated density: 193.470821983692
  1912. Requested integration accuracy: 0.10E-06
  1913. sigma= .10D-02 eFermi= -0.31129 T*S= -2.40E-06 nel(1)= 190.00 nel(
  1914. d=40,ls=0.0,diis 356 -1320.1359117051 -5.62D-01 1.86D+00 2.94D+05 126.5
  1915. Grid integrated density: 193.168380929396
  1916. Requested integration accuracy: 0.10E-06
  1917. sigma= .10D-02 eFermi= -0.34406 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1918. d=40,ls=0.0,diis 357 -1353.3828135722 -3.32D+01 1.87D+00 2.96D+05 126.8
  1919. Grid integrated density: 191.940297895570
  1920. Requested integration accuracy: 0.10E-06
  1921. sigma= .10D-02 eFermi= -0.43136 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1922. d=40,ls=0.0,diis 358 -1362.3354465620 -8.95D+00 1.58D+00 3.04D+05 127.1
  1923. Grid integrated density: 191.960034660801
  1924. Requested integration accuracy: 0.10E-06
  1925. sigma= .10D-02 eFermi= -0.35131 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1926. d=40,ls=0.0,diis 359 -1323.9725387387 3.84D+01 1.81D+00 3.10D+05 127.5
  1927. Grid integrated density: 192.254269863843
  1928. Requested integration accuracy: 0.10E-06
  1929. sigma= .10D-02 eFermi= -0.32043 T*S= -2.02E-22 nel(1)= 190.00 nel(
  1930. d=40,ls=0.0,diis 360 -1331.4705206668 -7.50D+00 1.62D+00 2.95D+05 127.8
  1931. Grid integrated density: 193.425957101283
  1932. Requested integration accuracy: 0.10E-06
  1933. sigma= .10D-02 eFermi= -0.29111 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1934. d=40,ls=0.0,diis 361 -1353.0212040585 -2.16D+01 1.43D+00 2.92D+05 128.2
  1935. Grid integrated density: 192.649718048014
  1936. Requested integration accuracy: 0.10E-06
  1937. sigma= .10D-02 eFermi= -0.19041 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1938. d=40,ls=0.0,diis 362 -1381.3127674068 -2.83D+01 1.79D+00 3.12D+05 128.5
  1939. Grid integrated density: 191.502665858180
  1940. Requested integration accuracy: 0.10E-06
  1941. sigma= .10D-02 eFermi= -0.15837 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1942. d=40,ls=0.0,diis 363 -1356.4352033820 2.49D+01 1.65D+00 3.22D+05 128.8
  1943. Grid integrated density: 191.944660045664
  1944. Requested integration accuracy: 0.10E-06
  1945. sigma= .10D-02 eFermi= -0.22672 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1946. d=40,ls=0.0,diis 364 -1301.5422687851 5.49D+01 1.89D+00 3.00D+05 129.2
  1947. Grid integrated density: 193.042306216436
  1948. Requested integration accuracy: 0.10E-06
  1949. sigma= .10D-02 eFermi= -0.17473 T*S= -8.65E-17 nel(1)= 190.00 nel(
  1950. d=40,ls=0.0,diis 365 -1343.3399014952 -4.18D+01 1.64D+00 2.94D+05 129.5
  1951. Grid integrated density: 193.445955926828
  1952. Requested integration accuracy: 0.10E-06
  1953. sigma= .10D-02 eFermi= -0.20296 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1954. d=40,ls=0.0,diis 366 -1375.3888435642 -3.20D+01 1.57D+00 2.91D+05 129.9
  1955. Grid integrated density: 192.366080419671
  1956. Requested integration accuracy: 0.10E-06
  1957. sigma= .10D-02 eFermi= -0.23410 T*S= -6.92E-23 nel(1)= 190.00 nel(
  1958. d=40,ls=0.0,diis 367 -1386.1648520117 -1.08D+01 1.70D+00 3.14D+05 130.2
  1959. Grid integrated density: 191.379665180081
  1960. Requested integration accuracy: 0.10E-06
  1961. sigma= .10D-02 eFermi= -0.25126 T*S= -2.62E-18 nel(1)= 190.00 nel(
  1962. d=40,ls=0.0,diis 368 -1346.6151778147 3.95D+01 1.75D+00 3.22D+05 130.5
  1963. Grid integrated density: 191.845007799299
  1964. Requested integration accuracy: 0.10E-06
  1965. sigma= .10D-02 eFermi= -0.32982 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1966. d=40,ls=0.0,diis 369 -1315.0967545769 3.15D+01 1.89D+00 3.06D+05 130.9
  1967. Grid integrated density: 192.845040684738
  1968. Requested integration accuracy: 0.10E-06
  1969. sigma= .10D-02 eFermi= -0.25235 T*S= -3.78E-18 nel(1)= 190.00 nel(
  1970. d=40,ls=0.0,diis 370 -1322.7113193787 -7.61D+00 1.74D+00 2.87D+05 131.2
  1971. Grid integrated density: 193.075452950421
  1972. Requested integration accuracy: 0.10E-06
  1973. sigma= .10D-02 eFermi= -0.20981 T*S= -7.01E-19 nel(1)= 190.00 nel(
  1974. d=40,ls=0.0,diis 371 -1375.9120330315 -5.32D+01 1.37D+00 2.85D+05 131.5
  1975. Grid integrated density: 191.934524115428
  1976. Requested integration accuracy: 0.10E-06
  1977. sigma= .10D-02 eFermi= -0.20530 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1978. d=40,ls=0.0,diis 372 -1394.0524383094 -1.81D+01 1.46D+00 3.10D+05 131.9
  1979. Grid integrated density: 191.182152005698
  1980. Requested integration accuracy: 0.10E-06
  1981. sigma= .10D-02 eFermi= -0.26705 T*S= -3.04E-22 nel(1)= 190.00 nel(
  1982. d=40,ls=0.0,diis 373 -1356.6179115330 3.74D+01 1.89D+00 3.14D+05 132.2
  1983. Grid integrated density: 192.694748356583
  1984. Requested integration accuracy: 0.10E-06
  1985. sigma= .10D-02 eFermi= -0.18622 T*S= -6.67E-17 nel(1)= 190.00 nel(
  1986. d=40,ls=0.0,diis 374 -1324.5265442155 3.21D+01 1.87D+00 2.99D+05 132.6
  1987. Grid integrated density: 192.959802245977
  1988. Requested integration accuracy: 0.10E-06
  1989. sigma= .10D-02 eFermi= -0.30166 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1990. d=40,ls=0.0,diis 375 -1331.6511213500 -7.12D+00 1.95D+00 2.80D+05 132.9
  1991. Grid integrated density: 192.893595716904
  1992. Requested integration accuracy: 0.10E-06
  1993. sigma= .10D-02 eFermi= -0.31182 T*S= 0.00E+00 nel(1)= 190.00 nel(
  1994. d=40,ls=0.0,diis 376 -1369.8812303123 -3.82D+01 1.40D+00 2.77D+05 133.2
  1995. Grid integrated density: 191.821834274495
  1996. Requested integration accuracy: 0.10E-06
  1997. sigma= .10D-02 eFermi= -0.25897 T*S= -7.44E-21 nel(1)= 190.00 nel(
  1998. d=40,ls=0.0,diis 377 -1376.5756429783 -6.69D+00 1.50D+00 3.02D+05 133.6
  1999. Grid integrated density: 192.257346552267
  2000. Requested integration accuracy: 0.10E-06
  2001. sigma= .10D-02 eFermi= -0.36861 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2002. d=40,ls=0.0,diis 378 -1350.8133689313 2.58D+01 1.53D+00 3.12D+05 133.9
  2003. Grid integrated density: 192.834138063464
  2004. Requested integration accuracy: 0.10E-06
  2005. sigma= .10D-02 eFermi= -0.46898 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2006. d=40,ls=0.0,diis 379 -1345.3159764177 5.50D+00 1.62D+00 3.17D+05 134.3
  2007. Grid integrated density: 192.461647881591
  2008. Requested integration accuracy: 0.10E-06
  2009. sigma= .10D-02 eFermi= -0.45652 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2010. d=40,ls=0.0,diis 380 -1324.1586250602 2.12D+01 1.76D+00 2.99D+05 134.6
  2011. Grid integrated density: 192.661126581636
  2012. Requested integration accuracy: 0.10E-06
  2013. sigma= .10D-02 eFermi= -0.45289 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2014. d=40,ls=0.0,diis 381 -1338.3094708928 -1.42D+01 1.90D+00 2.92D+05 134.9
  2015. Grid integrated density: 192.480800126142
  2016. Requested integration accuracy: 0.10E-06
  2017. sigma= .10D-02 eFermi= -0.41385 T*S= -7.12E-13 nel(1)= 190.00 nel(
  2018. d=40,ls=0.0,diis 382 -1350.2449489469 -1.19D+01 1.61D+00 3.10D+05 135.3
  2019. Grid integrated density: 192.031342764076
  2020. Requested integration accuracy: 0.10E-06
  2021. sigma= .10D-02 eFermi= -0.41381 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2022. d=40,ls=0.0,diis 383 -1343.2258160217 7.02D+00 1.96D+00 3.06D+05 135.6
  2023. Grid integrated density: 192.288963958444
  2024. Requested integration accuracy: 0.10E-06
  2025. sigma= .10D-02 eFermi= -0.51882 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2026. d=40,ls=0.0,diis 384 -1350.3379475438 -7.11D+00 1.70D+00 3.11D+05 135.9
  2027. Grid integrated density: 192.220656383587
  2028. Requested integration accuracy: 0.10E-06
  2029. sigma= .10D-02 eFermi= -0.52422 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2030. d=40,ls=0.0,diis 385 -1343.6373346628 6.70D+00 1.76D+00 3.14D+05 136.3
  2031. Grid integrated density: 192.380578038242
  2032. Requested integration accuracy: 0.10E-06
  2033. sigma= .10D-02 eFermi= -0.44798 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2034. d=40,ls=0.0,diis 386 -1266.6223199182 7.70D+01 1.79D+00 2.93D+05 136.6
  2035. Grid integrated density: 192.522732020120
  2036. Requested integration accuracy: 0.10E-06
  2037. sigma= .10D-02 eFermi= -0.43654 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2038. d=40,ls=0.0,diis 387 -1304.6358193953 -3.80D+01 1.65D+00 2.94D+05 137.0
  2039. Grid integrated density: 192.619884000313
  2040. Requested integration accuracy: 0.10E-06
  2041. sigma= .10D-02 eFermi= -0.41100 T*S= -4.24E-07 nel(1)= 190.00 nel(
  2042. d=40,ls=0.0,diis 388 -1337.3593225019 -3.27D+01 1.82D+00 3.03D+05 137.3
  2043. Grid integrated density: 192.170317438457
  2044. Requested integration accuracy: 0.10E-06
  2045. sigma= .10D-02 eFermi= -0.30973 T*S= -1.20E-13 nel(1)= 190.00 nel(
  2046. d=40,ls=0.0,diis 389 -1362.7548498398 -2.54D+01 1.59D+00 3.17D+05 137.6
  2047. Grid integrated density: 191.982647296845
  2048. Requested integration accuracy: 0.10E-06
  2049. sigma= .10D-02 eFermi= -0.37693 T*S= -9.72E-11 nel(1)= 190.00 nel(
  2050. d=40,ls=0.0,diis 390 -1344.0179854663 1.87D+01 1.80D+00 3.10D+05 138.0
  2051. Grid integrated density: 192.073174199309
  2052. Requested integration accuracy: 0.10E-06
  2053. sigma= .10D-02 eFermi= -0.54058 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2054. d=40,ls=0.0,diis 391 -1344.6156006247 -5.98D-01 1.86D+00 2.88D+05 138.3
  2055. Grid integrated density: 192.556934632352
  2056. Requested integration accuracy: 0.10E-06
  2057. sigma= .10D-02 eFermi= -0.42507 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2058. d=40,ls=0.0,diis 392 -1318.2938001500 2.63D+01 1.76D+00 2.98D+05 138.6
  2059. Grid integrated density: 192.743835633569
  2060. Requested integration accuracy: 0.10E-06
  2061. sigma= .10D-02 eFermi= -0.40353 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2062. d=40,ls=0.0,diis 393 -1327.8328368627 -9.54D+00 2.03D+00 3.09D+05 139.0
  2063. Grid integrated density: 191.929601579481
  2064. Requested integration accuracy: 0.10E-06
  2065. sigma= .10D-02 eFermi= -0.43916 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2066. d=40,ls=0.0,diis 394 -1335.7915224828 -7.96D+00 1.59D+00 3.22D+05 139.3
  2067. Grid integrated density: 191.994608213427
  2068. Requested integration accuracy: 0.10E-06
  2069. sigma= .10D-02 eFermi= -0.44864 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2070. d=40,ls=0.0,diis 395 -1277.6774783399 5.81D+01 1.89D+00 3.13D+05 139.6
  2071. Grid integrated density: 192.393482181061
  2072. Requested integration accuracy: 0.10E-06
  2073. sigma= .10D-02 eFermi= -0.39354 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2074. d=40,ls=0.0,diis 396 -1278.6484089214 -9.71D-01 2.11D+00 2.89D+05 140.0
  2075. Grid integrated density: 193.668737758406
  2076. Requested integration accuracy: 0.10E-06
  2077. sigma= .10D-02 eFermi= -0.24503 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2078. d=40,ls=0.0,diis 397 -1333.9220662777 -5.53D+01 1.66D+00 2.88D+05 140.3
  2079. Grid integrated density: 192.963975007475
  2080. Requested integration accuracy: 0.10E-06
  2081. sigma= .10D-02 eFermi= -0.27290 T*S= -5.12E-18 nel(1)= 190.00 nel(
  2082. d=40,ls=0.0,diis 398 -1377.4277815309 -4.35D+01 1.60D+00 3.02D+05 140.7
  2083. Grid integrated density: 191.764371161805
  2084. Requested integration accuracy: 0.10E-06
  2085. sigma= .10D-02 eFermi= -0.28003 T*S= -2.21E-20 nel(1)= 190.00 nel(
  2086. d=40,ls=0.0,diis 399 -1360.9347488292 1.65D+01 1.63D+00 3.19D+05 141.0
  2087. Grid integrated density: 192.118924317313
  2088. Requested integration accuracy: 0.10E-06
  2089. sigma= .10D-02 eFermi= -0.27486 T*S= -5.84E-24 nel(1)= 190.00 nel(
  2090. d=40,ls=0.0,diis 400 -1304.9602926720 5.60D+01 1.98D+00 3.07D+05 141.4
  2091. Grid integrated density: 193.302291618777
  2092. Requested integration accuracy: 0.10E-06
  2093. sigma= .10D-02 eFermi= -0.23656 T*S= -4.78E-14 nel(1)= 190.00 nel(
  2094. d=40,ls=0.0,diis 401 -1312.9136813244 -7.95D+00 1.60D+00 2.87D+05 141.7
  2095. Grid integrated density: 193.351496528735
  2096. Requested integration accuracy: 0.10E-06
  2097. sigma= .10D-02 eFermi= -0.32366 T*S= -1.69E-11 nel(1)= 190.00 nel(
  2098. d=40,ls=0.0,diis 402 -1346.7038334314 -3.38D+01 1.89D+00 2.72D+05 142.0
  2099. Grid integrated density: 192.459092559595
  2100. Requested integration accuracy: 0.10E-06
  2101. sigma= .10D-02 eFermi= -0.29235 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2102. d=40,ls=0.0,diis 403 -1377.8557770638 -3.12D+01 1.82D+00 2.98D+05 142.4
  2103. Grid integrated density: 191.606334732137
  2104. Requested integration accuracy: 0.10E-06
  2105. sigma= .10D-02 eFermi= -0.29494 T*S= -1.80E-18 nel(1)= 190.00 nel(
  2106. d=40,ls=0.0,diis 404 -1340.3010191236 3.76D+01 1.51D+00 3.14D+05 142.7
  2107. Grid integrated density: 192.772817456122
  2108. Requested integration accuracy: 0.10E-06
  2109. sigma= .10D-02 eFermi= -0.32795 T*S= -3.67E-16 nel(1)= 190.00 nel(
  2110. d=40,ls=0.0,diis 405 -1321.6895747589 1.86D+01 1.99D+00 3.12D+05 143.1
  2111. Grid integrated density: 193.463041276179
  2112. Requested integration accuracy: 0.10E-06
  2113. sigma= .10D-02 eFermi= -0.39350 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2114. d=40,ls=0.0,diis 406 -1339.0497269577 -1.74D+01 1.61D+00 3.01D+05 143.4
  2115. Grid integrated density: 192.883589279485
  2116. Requested integration accuracy: 0.10E-06
  2117. sigma= .10D-02 eFermi= -0.26811 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2118. d=40,ls=0.0,diis 407 -1338.1265795095 9.23D-01 2.17D+00 2.86D+05 143.7
  2119. Grid integrated density: 192.492874090672
  2120. Requested integration accuracy: 0.10E-06
  2121. sigma= .10D-02 eFermi= -0.28866 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2122. d=40,ls=0.0,diis 408 -1343.3990083363 -5.27D+00 1.59D+00 3.00D+05 144.1
  2123. Grid integrated density: 192.195328173296
  2124. Requested integration accuracy: 0.10E-06
  2125. sigma= .10D-02 eFermi= -0.32232 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2126. d=40,ls=0.0,diis 409 -1324.3955938682 1.90D+01 1.77D+00 3.07D+05 144.4
  2127. Grid integrated density: 192.981265883953
  2128. Requested integration accuracy: 0.10E-06
  2129. sigma= .10D-02 eFermi= -0.32614 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2130. d=40,ls=0.0,diis 410 -1317.3076255980 7.09D+00 1.90D+00 3.10D+05 144.7
  2131. Grid integrated density: 193.335042293432
  2132. Requested integration accuracy: 0.10E-06
  2133. sigma= .10D-02 eFermi= -0.38026 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2134. d=40,ls=0.0,diis 411 -1338.7462123863 -2.14D+01 1.49D+00 3.14D+05 145.1
  2135. Grid integrated density: 192.739521815192
  2136. Requested integration accuracy: 0.10E-06
  2137. sigma= .10D-02 eFermi= -0.30812 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2138. d=40,ls=0.0,diis 412 -1329.7136255986 9.03D+00 2.06D+00 3.02D+05 145.4
  2139. Grid integrated density: 192.060624889472
  2140. Requested integration accuracy: 0.10E-06
  2141. sigma= .10D-02 eFermi= -0.54775 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2142. d=40,ls=0.0,diis 413 -1318.5465830663 1.12D+01 1.73D+00 2.88D+05 145.7
  2143. Grid integrated density: 192.481114700244
  2144. Requested integration accuracy: 0.10E-06
  2145. sigma= .10D-02 eFermi= -0.50412 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2146. d=40,ls=0.0,diis 414 -1331.2790080261 -1.27D+01 1.92D+00 2.92D+05 146.1
  2147. Grid integrated density: 193.227551588555
  2148. Requested integration accuracy: 0.10E-06
  2149. sigma= .10D-02 eFermi= -0.49669 T*S= -1.51E-18 nel(1)= 190.00 nel(
  2150. d=40,ls=0.0,diis 415 -1341.3613155601 -1.01D+01 1.74D+00 3.04D+05 146.4
  2151. Grid integrated density: 192.959400476974
  2152. Requested integration accuracy: 0.10E-06
  2153. sigma= .10D-02 eFermi= -0.49061 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2154. d=40,ls=0.0,diis 416 -1354.4358919343 -1.31D+01 1.54D+00 3.14D+05 146.7
  2155. Grid integrated density: 192.405452046648
  2156. Requested integration accuracy: 0.10E-06
  2157. sigma= .10D-02 eFermi= -0.48613 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2158. d=40,ls=0.0,diis 417 -1357.8537861743 -3.42D+00 1.82D+00 3.14D+05 147.1
  2159. Grid integrated density: 191.475336324907
  2160. Requested integration accuracy: 0.10E-06
  2161. sigma= .10D-02 eFermi= -0.58348 T*S= -2.56E-18 nel(1)= 190.00 nel(
  2162. d=40,ls=0.0,diis 418 -1342.9678213271 1.49D+01 1.77D+00 3.08D+05 147.4
  2163. Grid integrated density: 193.108037981593
  2164. Requested integration accuracy: 0.10E-06
  2165. sigma= .10D-02 eFermi= -0.46698 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2166. d=40,ls=0.0,diis 419 -1297.3325958383 4.56D+01 1.89D+00 3.00D+05 147.7
  2167. Grid integrated density: 192.715620945229
  2168. Requested integration accuracy: 0.10E-06
  2169. sigma= .10D-02 eFermi= -0.50606 T*S= -6.58E-14 nel(1)= 190.00 nel(
  2170. d=40,ls=0.0,diis 420 -1334.5461690873 -3.72D+01 1.93D+00 3.03D+05 148.1
  2171. Grid integrated density: 192.433247608569
  2172. Requested integration accuracy: 0.10E-06
  2173. sigma= .10D-02 eFermi= -0.47170 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2174. d=40,ls=0.0,diis 421 -1342.5859668878 -8.04D+00 1.74D+00 3.02D+05 148.4
  2175. Grid integrated density: 192.407200586632
  2176. Requested integration accuracy: 0.10E-06
  2177. sigma= .10D-02 eFermi= -0.49426 T*S= -1.11E-13 nel(1)= 190.00 nel(
  2178. d=40,ls=0.0,diis 422 -1335.4263706596 7.16D+00 1.98D+00 3.05D+05 148.7
  2179. Grid integrated density: 192.168921729539
  2180. Requested integration accuracy: 0.10E-06
  2181. sigma= .10D-02 eFermi= -0.40772 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2182. d=40,ls=0.0,diis 423 -1327.9398552569 7.49D+00 1.90D+00 3.07D+05 149.1
  2183. Grid integrated density: 193.241978494353
  2184. Requested integration accuracy: 0.10E-06
  2185. sigma= .10D-02 eFermi= -0.33209 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2186. d=40,ls=0.0,diis 424 -1325.6370410468 2.30D+00 1.67D+00 3.04D+05 149.4
  2187. Grid integrated density: 192.996126967135
  2188. Requested integration accuracy: 0.10E-06
  2189. sigma= .10D-02 eFermi= -0.28192 T*S= -5.44E-14 nel(1)= 190.00 nel(
  2190. d=40,ls=0.0,diis 425 -1321.5565270027 4.08D+00 1.88D+00 3.12D+05 149.8
  2191. Grid integrated density: 192.370666271558
  2192. Requested integration accuracy: 0.10E-06
  2193. sigma= .10D-02 eFermi= -0.56612 T*S= -3.39E-18 nel(1)= 190.00 nel(
  2194. d=40,ls=0.0,diis 426 -1292.1222721797 2.94D+01 2.10D+00 2.88D+05 150.1
  2195. Grid integrated density: 192.585965758388
  2196. Requested integration accuracy: 0.10E-06
  2197. sigma= .10D-02 eFermi= -0.36664 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2198. d=40,ls=0.0,diis 427 -1325.1708831844 -3.30D+01 1.50D+00 2.84D+05 150.4
  2199. Grid integrated density: 192.540798857725
  2200. Requested integration accuracy: 0.10E-06
  2201. sigma= .10D-02 eFermi= -0.36350 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2202. d=40,ls=0.0,diis 428 -1339.1236478604 -1.40D+01 1.79D+00 3.01D+05 150.7
  2203. Grid integrated density: 192.730992108774
  2204. Requested integration accuracy: 0.10E-06
  2205. sigma= .10D-02 eFermi= -0.33120 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2206. d=40,ls=0.0,diis 429 -1365.6040249169 -2.65D+01 1.53D+00 2.92D+05 151.1
  2207. Grid integrated density: 192.501808955733
  2208. Requested integration accuracy: 0.10E-06
  2209. sigma= .10D-02 eFermi= -0.28370 T*S= -9.76E-17 nel(1)= 190.00 nel(
  2210. d=40,ls=0.0,diis 430 -1356.2935253613 9.31D+00 1.62D+00 3.03D+05 151.4
  2211. Grid integrated density: 192.920133415623
  2212. Requested integration accuracy: 0.10E-06
  2213. sigma= .10D-02 eFermi= -0.35650 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2214. d=40,ls=0.0,diis 431 -1330.2881737715 2.60D+01 1.88D+00 2.93D+05 151.7
  2215. Grid integrated density: 193.019503612741
  2216. Requested integration accuracy: 0.10E-06
  2217. sigma= .10D-02 eFermi= -0.31896 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2218. d=40,ls=0.0,diis 432 -1336.0516216414 -5.76D+00 1.36D+00 3.02D+05 152.1
  2219. Grid integrated density: 192.975277544381
  2220. Requested integration accuracy: 0.10E-06
  2221. sigma= .10D-02 eFermi= -0.31736 T*S= -5.33E-23 nel(1)= 190.00 nel(
  2222. d=40,ls=0.0,diis 433 -1339.7005738718 -3.65D+00 2.15D+00 3.01D+05 152.4
  2223. Grid integrated density: 192.534172244592
  2224. Requested integration accuracy: 0.10E-06
  2225. sigma= .10D-02 eFermi= -0.33864 T*S= -1.20E-07 nel(1)= 190.00 nel(
  2226. d=40,ls=0.0,diis 434 -1371.7958041152 -3.21D+01 1.63D+00 2.97D+05 152.7
  2227. Grid integrated density: 191.923271600150
  2228. Requested integration accuracy: 0.10E-06
  2229. sigma= .10D-02 eFermi= -0.35028 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2230. d=40,ls=0.0,diis 435 -1359.6349724043 1.22D+01 1.92D+00 3.10D+05 153.1
  2231. Grid integrated density: 193.014136692479
  2232. Requested integration accuracy: 0.10E-06
  2233. sigma= .10D-02 eFermi= -0.29355 T*S= -8.13E-13 nel(1)= 190.00 nel(
  2234. d=40,ls=0.0,diis 436 -1328.7126688326 3.09D+01 1.86D+00 3.09D+05 153.4
  2235. Grid integrated density: 193.036723374848
  2236. Requested integration accuracy: 0.10E-06
  2237. sigma= .10D-02 eFermi= -0.26118 T*S= -2.29E-21 nel(1)= 190.00 nel(
  2238. d=40,ls=0.0,diis 437 -1334.7513085195 -6.04D+00 1.70D+00 3.07D+05 153.7
  2239. Grid integrated density: 192.919690572389
  2240. Requested integration accuracy: 0.10E-06
  2241. sigma= .10D-02 eFermi= -0.21350 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2242. d=40,ls=0.0,diis 438 -1341.3843087942 -6.63D+00 2.18D+00 2.99D+05 154.1
  2243. Grid integrated density: 192.407842128707
  2244. Requested integration accuracy: 0.10E-06
  2245. sigma= .10D-02 eFermi= -0.25342 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2246. d=40,ls=0.0,diis 439 -1355.4359757971 -1.41D+01 1.90D+00 3.03D+05 154.4
  2247. Grid integrated density: 192.624455320394
  2248. Requested integration accuracy: 0.10E-06
  2249. sigma= .10D-02 eFermi= -0.21687 T*S= -3.57E-06 nel(1)= 190.00 nel(
  2250. d=40,ls=0.0,diis 440 -1330.7159137260 2.47D+01 1.81D+00 3.08D+05 154.8
  2251. Grid integrated density: 193.022676861034
  2252. Requested integration accuracy: 0.10E-06
  2253. sigma= .10D-02 eFermi= -0.23863 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2254. d=40,ls=0.0,diis 441 -1327.1723126564 3.54D+00 1.75D+00 2.91D+05 155.1
  2255. Grid integrated density: 192.708050926717
  2256. Requested integration accuracy: 0.10E-06
  2257. sigma= .10D-02 eFermi= -0.27934 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2258. d=40,ls=0.0,diis 442 -1359.9068916397 -3.27D+01 1.43D+00 3.05D+05 155.4
  2259. Grid integrated density: 193.131659125747
  2260. Requested integration accuracy: 0.10E-06
  2261. sigma= .10D-02 eFermi= -0.21604 T*S= -4.07E-14 nel(1)= 190.00 nel(
  2262. d=40,ls=0.0,diis 443 -1344.5239733051 1.54D+01 1.98D+00 3.02D+05 155.8
  2263. Grid integrated density: 192.141117714953
  2264. Requested integration accuracy: 0.10E-06
  2265. sigma= .10D-02 eFermi= -0.32138 T*S= -5.71E-13 nel(1)= 190.00 nel(
  2266. d=40,ls=0.0,diis 444 -1353.7121888864 -9.19D+00 1.46D+00 2.98D+05 156.1
  2267. Grid integrated density: 192.899116933032
  2268. Requested integration accuracy: 0.10E-06
  2269. sigma= .10D-02 eFermi= -0.27079 T*S= -7.64E-05 nel(1)= 190.00 nel(
  2270. d=40,ls=0.0,diis 445 -1320.3278370969 3.34D+01 1.83D+00 3.03D+05 156.4
  2271. Grid integrated density: 193.949155665744
  2272. Requested integration accuracy: 0.10E-06
  2273. sigma= .10D-02 eFermi= -0.17083 T*S= -2.29E-12 nel(1)= 190.00 nel(
  2274. d=40,ls=0.0,diis 446 -1335.0518904141 -1.47D+01 1.55D+00 2.94D+05 156.7
  2275. Grid integrated density: 192.896460256589
  2276. Requested integration accuracy: 0.10E-06
  2277. sigma= .10D-02 eFermi= -0.24819 T*S= -9.97E-20 nel(1)= 190.00 nel(
  2278. d=40,ls=0.0,diis 447 -1370.0676191390 -3.50D+01 1.27D+00 2.97D+05 157.1
  2279. Grid integrated density: 192.808050293835
  2280. Requested integration accuracy: 0.10E-06
  2281. sigma= .10D-02 eFermi= -0.29834 T*S= -2.99E-13 nel(1)= 190.00 nel(
  2282. d=40,ls=0.0,diis 448 -1352.8019360723 1.73D+01 1.99D+00 3.03D+05 157.4
  2283. Grid integrated density: 191.970845648071
  2284. Requested integration accuracy: 0.10E-06
  2285. sigma= .10D-02 eFermi= -0.32694 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2286. d=40,ls=0.0,diis 449 -1354.5618224536 -1.76D+00 1.79D+00 3.09D+05 157.8
  2287. Grid integrated density: 192.512855688221
  2288. Requested integration accuracy: 0.10E-06
  2289. sigma= .10D-02 eFermi= -0.25999 T*S= -3.55E-06 nel(1)= 190.00 nel(
  2290. d=40,ls=0.0,diis 450 -1324.9156126119 2.96D+01 1.86D+00 3.01D+05 158.1
  2291. Grid integrated density: 193.510376057246
  2292. Requested integration accuracy: 0.10E-06
  2293. sigma= .10D-02 eFermi= -0.29999 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2294. d=40,ls=0.0,diis 451 -1350.2586295905 -2.53D+01 1.70D+00 3.02D+05 158.4
  2295. Grid integrated density: 192.561824698656
  2296. Requested integration accuracy: 0.10E-06
  2297. sigma= .10D-02 eFermi= -0.25806 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2298. d=40,ls=0.0,diis 452 -1371.4233731131 -2.12D+01 1.61D+00 2.97D+05 158.8
  2299. Grid integrated density: 192.229347733097
  2300. Requested integration accuracy: 0.10E-06
  2301. sigma= .10D-02 eFermi= -0.25841 T*S= -9.10E-20 nel(1)= 190.00 nel(
  2302. d=40,ls=0.0,diis 453 -1366.0081826793 5.42D+00 2.07D+00 3.14D+05 159.1
  2303. Grid integrated density: 191.640445279809
  2304. Requested integration accuracy: 0.10E-06
  2305. sigma= .10D-02 eFermi= -0.21374 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2306. d=40,ls=0.0,diis 454 -1359.5009443641 6.51D+00 1.75D+00 3.16D+05 159.4
  2307. Grid integrated density: 192.841109794494
  2308. Requested integration accuracy: 0.10E-06
  2309. sigma= .10D-02 eFermi= -0.17770 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2310. d=40,ls=0.0,diis 455 -1330.4286945940 2.91D+01 1.95D+00 3.03D+05 159.7
  2311. Grid integrated density: 193.163929394510
  2312. Requested integration accuracy: 0.10E-06
  2313. sigma= .10D-02 eFermi= -0.29420 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2314. d=40,ls=0.0,diis 456 -1346.7017232831 -1.63D+01 1.91D+00 2.86D+05 160.0
  2315. Grid integrated density: 192.082065737294
  2316. Requested integration accuracy: 0.10E-06
  2317. sigma= .10D-02 eFermi= -0.36223 T*S= -3.90E-21 nel(1)= 190.00 nel(
  2318. d=40,ls=0.0,diis 457 -1355.2198659270 -8.52D+00 1.88D+00 3.00D+05 160.4
  2319. Grid integrated density: 191.785538268686
  2320. Requested integration accuracy: 0.10E-06
  2321. sigma= .10D-02 eFermi= -0.32372 T*S= -2.20E-16 nel(1)= 190.00 nel(
  2322. d=40,ls=0.0,diis 458 -1328.1821570016 2.70D+01 1.77D+00 3.04D+05 160.7
  2323. Grid integrated density: 191.903658770275
  2324. Requested integration accuracy: 0.10E-06
  2325. sigma= .10D-02 eFermi= -0.33114 T*S= -7.39E-19 nel(1)= 190.00 nel(
  2326. d=40,ls=0.0,diis 459 -1316.7956792677 1.14D+01 2.16D+00 3.15D+05 161.0
  2327. Grid integrated density: 192.588310563620
  2328. Requested integration accuracy: 0.10E-06
  2329. sigma= .10D-02 eFermi= -0.39227 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2330. d=40,ls=0.0,diis 460 -1316.9770927861 -1.81D-01 1.79D+00 2.98D+05 161.3
  2331. Grid integrated density: 192.541595697648
  2332. Requested integration accuracy: 0.10E-06
  2333. sigma= .10D-02 eFermi= -0.37237 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2334. d=40,ls=0.0,diis 461 -1333.0006601926 -1.60D+01 2.07D+00 3.02D+05 161.7
  2335. Grid integrated density: 192.519860435250
  2336. Requested integration accuracy: 0.10E-06
  2337. sigma= .10D-02 eFermi= -0.37238 T*S= -1.54E-07 nel(1)= 190.00 nel(
  2338. d=40,ls=0.0,diis 462 -1319.6801335115 1.33D+01 1.85D+00 3.07D+05 162.0
  2339. Grid integrated density: 192.169462855727
  2340. Requested integration accuracy: 0.10E-06
  2341. sigma= .10D-02 eFermi= -0.33511 T*S= -3.39E-14 nel(1)= 190.00 nel(
  2342. d=40,ls=0.0,diis 463 -1314.8403334995 4.84D+00 1.87D+00 3.11D+05 162.3
  2343. Grid integrated density: 192.510877385832
  2344. Requested integration accuracy: 0.10E-06
  2345. sigma= .10D-02 eFermi= -0.34779 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2346. d=40,ls=0.0,diis 464 -1324.4702486921 -9.63D+00 1.59D+00 3.12D+05 162.7
  2347. Grid integrated density: 192.267031703054
  2348. Requested integration accuracy: 0.10E-06
  2349. sigma= .10D-02 eFermi= -0.36353 T*S= -2.72E-18 nel(1)= 190.00 nel(
  2350. d=40,ls=0.0,diis 465 -1332.6519236020 -8.18D+00 2.02D+00 3.05D+05 163.0
  2351. Grid integrated density: 192.353643169502
  2352. Requested integration accuracy: 0.10E-06
  2353. sigma= .10D-02 eFermi= -0.50117 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2354. d=40,ls=0.0,diis 466 -1329.3610273651 3.29D+00 1.61D+00 2.98D+05 163.3
  2355. Grid integrated density: 192.700477063845
  2356. Requested integration accuracy: 0.10E-06
  2357. sigma= .10D-02 eFermi= -0.28461 T*S= -1.36E-13 nel(1)= 190.00 nel(
  2358. d=40,ls=0.0,diis 467 -1316.5064297588 1.29D+01 1.76D+00 2.97D+05 163.7
  2359. Grid integrated density: 193.162364694598
  2360. Requested integration accuracy: 0.10E-06
  2361. sigma= .10D-02 eFermi= -0.20184 T*S= -2.98E-14 nel(1)= 190.00 nel(
  2362. d=40,ls=0.0,diis 468 -1338.5906559909 -2.21D+01 1.78D+00 2.95D+05 164.0
  2363. Grid integrated density: 192.783615793844
  2364. Requested integration accuracy: 0.10E-06
  2365. sigma= .10D-02 eFermi= -0.26821 T*S= -9.88E-19 nel(1)= 190.00 nel(
  2366. d=40,ls=0.0,diis 469 -1350.8585403492 -1.23D+01 1.52D+00 2.92D+05 164.3
  2367. Grid integrated density: 192.515011066586
  2368. Requested integration accuracy: 0.10E-06
  2369. sigma= .10D-02 eFermi= -0.25306 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2370. d=40,ls=0.0,diis 470 -1355.3903002832 -4.53D+00 1.56D+00 2.94D+05 164.7
  2371. Grid integrated density: 192.308292635263
  2372. Requested integration accuracy: 0.10E-06
  2373. sigma= .10D-02 eFermi= -0.34631 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2374. d=40,ls=0.0,diis 471 -1358.9835663605 -3.59D+00 1.57D+00 3.06D+05 165.0
  2375. Grid integrated density: 191.885994853480
  2376. Requested integration accuracy: 0.10E-06
  2377. sigma= .10D-02 eFermi= -0.56332 T*S= -4.31E-17 nel(1)= 190.00 nel(
  2378. d=40,ls=0.0,diis 472 -1340.9052082203 1.81D+01 2.09D+00 2.89D+05 165.3
  2379. Grid integrated density: 193.124789591675
  2380. Requested integration accuracy: 0.10E-06
  2381. sigma= .10D-02 eFermi= -0.62123 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2382. d=40,ls=0.0,diis 473 -1339.7575816580 1.15D+00 2.15D+00 3.05D+05 165.6
  2383. Grid integrated density: 192.803422366643
  2384. Requested integration accuracy: 0.10E-06
  2385. sigma= .10D-02 eFermi= -0.65908 T*S= -4.40E-05 nel(1)= 190.00 nel(
  2386. d=40,ls=0.0,diis 474 -1284.4280717845 5.53D+01 1.92D+00 3.07D+05 166.0
  2387. Grid integrated density: 192.397043785904
  2388. Requested integration accuracy: 0.10E-06
  2389. sigma= .10D-02 eFermi= -0.62333 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2390. d=40,ls=0.0,diis 475 -1262.5968418399 2.18D+01 1.80D+00 3.23D+05 166.3
  2391. Grid integrated density: 192.164221409581
  2392. Requested integration accuracy: 0.10E-06
  2393. sigma= .10D-02 eFermi= -0.59941 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2394. d=40,ls=0.0,diis 476 -1231.4640290270 3.11D+01 1.89D+00 3.03D+05 166.7
  2395. Grid integrated density: 192.787425969788
  2396. Requested integration accuracy: 0.10E-06
  2397. sigma= .10D-02 eFermi= -0.75900 T*S= -2.07E-10 nel(1)= 190.00 nel(
  2398. d=40,ls=0.0,diis 477 -1306.2846437197 -7.48D+01 2.02D+00 3.11D+05 167.0
  2399. Grid integrated density: 193.386387659169
  2400. Requested integration accuracy: 0.10E-06
  2401. sigma= .10D-02 eFermi= -0.81671 T*S= -4.06E-12 nel(1)= 190.00 nel(
  2402. d=40,ls=0.0,diis 478 -1332.5954573682 -2.63D+01 1.59D+00 3.15D+05 167.3
  2403. Grid integrated density: 193.207876213858
  2404. Requested integration accuracy: 0.10E-06
  2405. sigma= .10D-02 eFermi= -0.64933 T*S= -1.50E-19 nel(1)= 190.00 nel(
  2406. d=40,ls=0.0,diis 479 -1327.4349906556 5.16D+00 1.70D+00 3.06D+05 167.7
  2407. Grid integrated density: 192.108621142104
  2408. Requested integration accuracy: 0.10E-06
  2409. sigma= .10D-02 eFermi= -0.55648 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2410. d=40,ls=0.0,diis 480 -1351.4649689291 -2.40D+01 1.86D+00 3.21D+05 168.0
  2411. Grid integrated density: 192.082474569299
  2412. Requested integration accuracy: 0.10E-06
  2413. sigma= .10D-02 eFermi= -0.54367 T*S= -6.62E-14 nel(1)= 190.00 nel(
  2414. d=40,ls=0.0,diis 481 -1315.2626043498 3.62D+01 2.06D+00 3.13D+05 168.3
  2415. Grid integrated density: 192.819840239889
  2416. Requested integration accuracy: 0.10E-06
  2417. sigma= .10D-02 eFermi= -0.44913 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2418. d=40,ls=0.0,diis 482 -1305.7122986335 9.55D+00 1.86D+00 3.05D+05 168.6
  2419. Grid integrated density: 192.331971071480
  2420. Requested integration accuracy: 0.10E-06
  2421. sigma= .10D-02 eFermi= -0.57246 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2422. d=40,ls=0.0,diis 483 -1252.6077775842 5.31D+01 1.75D+00 2.99D+05 169.0
  2423. Grid integrated density: 192.813114842995
  2424. Requested integration accuracy: 0.10E-06
  2425. sigma= .10D-02 eFermi= -0.47651 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2426. d=40,ls=0.0,diis 484 -1320.6843323905 -6.81D+01 1.80D+00 3.10D+05 169.3
  2427. Grid integrated density: 191.808121393985
  2428. Requested integration accuracy: 0.10E-06
  2429. sigma= .10D-02 eFermi= -0.61287 T*S= -4.59E-10 nel(1)= 190.00 nel(
  2430. d=40,ls=0.0,diis 485 -1359.3816447867 -3.87D+01 1.50D+00 3.12D+05 169.7
  2431. Grid integrated density: 193.365323167021
  2432. Requested integration accuracy: 0.10E-06
  2433. sigma= .10D-02 eFermi= -0.57737 T*S= -1.57E-14 nel(1)= 190.00 nel(
  2434. d=40,ls=0.0,diis 486 -1335.3081817272 2.41D+01 1.72D+00 3.17D+05 170.0
  2435. Grid integrated density: 193.066594853905
  2436. Requested integration accuracy: 0.10E-06
  2437. sigma= .10D-02 eFermi= -0.56877 T*S= -5.66E-10 nel(1)= 190.00 nel(
  2438. d=40,ls=0.0,diis 487 -1325.9267863389 9.38D+00 1.89D+00 3.06D+05 170.3
  2439. Grid integrated density: 191.930725323556
  2440. Requested integration accuracy: 0.10E-06
  2441. sigma= .10D-02 eFermi= -0.34981 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2442. d=40,ls=0.0,diis 488 -1310.0045483189 1.59D+01 1.82D+00 3.06D+05 170.7
  2443. Grid integrated density: 191.318202740626
  2444. Requested integration accuracy: 0.10E-06
  2445. sigma= .10D-02 eFermi= -0.65746 T*S= -1.76E-20 nel(1)= 190.00 nel(
  2446. d=40,ls=0.0,diis 489 -1324.5779657941 -1.46D+01 1.89D+00 2.95D+05 171.0
  2447. Grid integrated density: 192.112688608303
  2448. Requested integration accuracy: 0.10E-06
  2449. sigma= .10D-02 eFermi= -0.59306 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2450. d=40,ls=0.0,diis 490 -1289.3024100833 3.53D+01 2.06D+00 3.07D+05 171.4
  2451. Grid integrated density: 193.473617433020
  2452. Requested integration accuracy: 0.10E-06
  2453. sigma= .10D-02 eFermi= -0.42112 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2454. d=40,ls=0.0,diis 491 -1295.0252617608 -5.72D+00 1.74D+00 2.97D+05 171.7
  2455. Grid integrated density: 192.755614687205
  2456. Requested integration accuracy: 0.10E-06
  2457. sigma= .10D-02 eFermi= -0.45972 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2458. d=40,ls=0.0,diis 492 -1338.6119202732 -4.36D+01 1.77D+00 2.99D+05 172.1
  2459. Grid integrated density: 192.273156488929
  2460. Requested integration accuracy: 0.10E-06
  2461. sigma= .10D-02 eFermi= -0.38219 T*S= -6.35E-12 nel(1)= 190.00 nel(
  2462. d=40,ls=0.0,diis 493 -1352.3531586856 -1.37D+01 1.60D+00 3.13D+05 172.4
  2463. Grid integrated density: 191.344308396095
  2464. Requested integration accuracy: 0.10E-06
  2465. sigma= .10D-02 eFermi= -0.57046 T*S= -1.71E-15 nel(1)= 190.00 nel(
  2466. d=40,ls=0.0,diis 494 -1320.0901325052 3.23D+01 1.86D+00 3.13D+05 172.8
  2467. Grid integrated density: 192.478073801812
  2468. Requested integration accuracy: 0.10E-06
  2469. sigma= .10D-02 eFermi= -0.47736 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2470. d=40,ls=0.0,diis 495 -1255.4219838306 6.47D+01 1.43D+00 2.96D+05 173.1
  2471. Grid integrated density: 192.787449333577
  2472. Requested integration accuracy: 0.10E-06
  2473. sigma= .10D-02 eFermi= -0.33910 T*S= -1.38E-06 nel(1)= 190.00 nel(
  2474. d=40,ls=0.0,diis 496 -1332.3002908601 -7.69D+01 1.95D+00 2.99D+05 173.4
  2475. Grid integrated density: 192.447332156523
  2476. Requested integration accuracy: 0.10E-06
  2477. sigma= .10D-02 eFermi= -0.46841 T*S= -1.91E-04 nel(1)= 190.00 nel(
  2478. d=40,ls=0.0,diis 497 -1348.7949394349 -1.65D+01 1.55D+00 2.89D+05 173.8
  2479. Grid integrated density: 192.052326310378
  2480. Requested integration accuracy: 0.10E-06
  2481. sigma= .10D-02 eFermi= -0.46852 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2482. d=40,ls=0.0,diis 498 -1357.7042966470 -8.91D+00 1.65D+00 3.04D+05 174.1
  2483. Grid integrated density: 191.713013419354
  2484. Requested integration accuracy: 0.10E-06
  2485. sigma= .10D-02 eFermi= -0.52633 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2486. d=40,ls=0.0,diis 499 -1348.8905987505 8.81D+00 1.95D+00 3.10D+05 174.5
  2487. Grid integrated density: 192.677769395543
  2488. Requested integration accuracy: 0.10E-06
  2489. sigma= .10D-02 eFermi= -0.51951 T*S= -6.80E-04 nel(1)= 190.00 nel(
  2490. d=40,ls=0.0,diis 500 -1292.0616461367 5.68D+01 1.43D+00 3.04D+05 174.8
  2491. Grid integrated density: 192.777283861274
  2492. Requested integration accuracy: 0.10E-06
  2493. sigma= .10D-02 eFermi= -0.56170 T*S= -8.01E-19 nel(1)= 190.00 nel(
  2494. d=40,ls=0.0,diis 501 -1295.2518586150 -3.19D+00 2.19D+00 2.90D+05 175.1
  2495. Grid integrated density: 191.836573788567
  2496. Requested integration accuracy: 0.10E-06
  2497. sigma= .10D-02 eFermi= -0.54373 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2498. d=40,ls=0.0,diis 502 -1324.8038755140 -2.96D+01 1.48D+00 2.92D+05 175.5
  2499. Grid integrated density: 191.595365956322
  2500. Requested integration accuracy: 0.10E-06
  2501. sigma= .10D-02 eFermi= -0.47359 T*S= -3.30E-23 nel(1)= 190.00 nel(
  2502. d=40,ls=0.0,diis 503 -1324.4108942215 3.93D-01 1.66D+00 3.03D+05 175.8
  2503. Grid integrated density: 191.936418092813
  2504. Requested integration accuracy: 0.10E-06
  2505. sigma= .10D-02 eFermi= -0.55620 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2506. d=40,ls=0.0,diis 504 -1325.3874277858 -9.77D-01 2.04D+00 3.10D+05 176.2
  2507. Grid integrated density: 192.748498111551
  2508. Requested integration accuracy: 0.10E-06
  2509. sigma= .10D-02 eFermi= -0.38471 T*S= -5.84E-05 nel(1)= 190.00 nel(
  2510. d=40,ls=0.0,diis 505 -1335.5869172420 -1.02D+01 1.78D+00 3.02D+05 176.5
  2511. Grid integrated density: 192.651547514446
  2512. Requested integration accuracy: 0.10E-06
  2513. sigma= .10D-02 eFermi= -0.32479 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2514. d=40,ls=0.0,diis 506 -1326.9312182917 8.66D+00 1.99D+00 2.94D+05 176.8
  2515. Grid integrated density: 191.600660402006
  2516. Requested integration accuracy: 0.10E-06
  2517. sigma= .10D-02 eFermi= -0.49297 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2518. d=40,ls=0.0,diis 507 -1339.8753420871 -1.29D+01 1.59D+00 3.03D+05 177.2
  2519. Grid integrated density: 192.239007380410
  2520. Requested integration accuracy: 0.10E-06
  2521. sigma= .10D-02 eFermi= -0.42980 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2522. d=40,ls=0.0,diis 508 -1265.5629926968 7.43D+01 1.72D+00 3.07D+05 177.5
  2523. Grid integrated density: 193.268535590700
  2524. Requested integration accuracy: 0.10E-06
  2525. sigma= .10D-02 eFermi= -0.30637 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2526. d=40,ls=0.0,diis 509 -1287.6164350339 -2.21D+01 2.04D+00 2.89D+05 177.9
  2527. Grid integrated density: 192.847778292718
  2528. Requested integration accuracy: 0.10E-06
  2529. sigma= .10D-02 eFermi= -0.27480 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2530. d=40,ls=0.0,diis 510 -1355.2444540972 -6.76D+01 1.40D+00 2.97D+05 178.2
  2531. Grid integrated density: 192.412533204725
  2532. Requested integration accuracy: 0.10E-06
  2533. sigma= .10D-02 eFermi= -0.32008 T*S= -6.16E-17 nel(1)= 190.00 nel(
  2534. d=40,ls=0.0,diis 511 -1360.3345359443 -5.09D+00 2.04D+00 3.14D+05 178.5
  2535. Grid integrated density: 191.462804487039
  2536. Requested integration accuracy: 0.10E-06
  2537. sigma= .10D-02 eFermi= -0.50518 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2538. Resetting Diis
  2539. d=40,ls=0.0,diis 512 -1360.3301538011 4.38D-03 1.63D+00 3.20D+05 178.9
  2540. Grid integrated density: 192.152245830764
  2541. Requested integration accuracy: 0.10E-06
  2542. sigma= .10D-02 eFermi= -0.65052 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2543. d=40,ls=0.0,diis 513 -1275.2214844232 8.51D+01 2.37D+00 3.03D+05 179.3
  2544. Grid integrated density: 193.301627757797
  2545. Requested integration accuracy: 0.10E-06
  2546. sigma= .10D-02 eFermi= -0.92394 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2547. d=40,ls=0.0,diis 514 -1240.7690545144 3.45D+01 2.42D+00 2.86D+05 179.6
  2548. Grid integrated density: 192.603459267132
  2549. Requested integration accuracy: 0.10E-06
  2550. sigma= .10D-02 eFermi= -0.68523 T*S= -1.17E-14 nel(1)= 190.00 nel(
  2551. d=40,ls=0.0,diis 515 -1345.0897540339 -1.04D+02 1.43D+00 2.95D+05 179.9
  2552. Grid integrated density: 192.231122653569
  2553. Requested integration accuracy: 0.10E-06
  2554. sigma= .10D-02 eFermi= -0.71538 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2555. d=40,ls=0.0,diis 516 -1350.7536831076 -5.66D+00 1.91D+00 3.10D+05 180.3
  2556. Grid integrated density: 191.710128366432
  2557. Requested integration accuracy: 0.10E-06
  2558. sigma= .10D-02 eFermi= -0.70254 T*S= -1.05E-21 nel(1)= 190.00 nel(
  2559. d=40,ls=0.0,diis 517 -1326.6913240244 2.41D+01 1.99D+00 3.18D+05 180.6
  2560. Grid integrated density: 192.297012295684
  2561. Requested integration accuracy: 0.10E-06
  2562. sigma= .10D-02 eFermi= -0.62291 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2563. d=40,ls=0.0,diis 518 -1313.4684919949 1.32D+01 1.53D+00 3.05D+05 181.0
  2564. Grid integrated density: 193.766571409753
  2565. Requested integration accuracy: 0.10E-06
  2566. sigma= .10D-02 eFermi= -0.50293 T*S= -7.84E-16 nel(1)= 190.00 nel(
  2567. d=40,ls=0.0,diis 519 -1327.0623422565 -1.36D+01 1.88D+00 2.95D+05 181.3
  2568. Grid integrated density: 192.593449549792
  2569. Requested integration accuracy: 0.10E-06
  2570. sigma= .10D-02 eFermi= -0.54151 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2571. d=40,ls=0.0,diis 520 -1385.9888887006 -5.89D+01 1.26D+00 3.02D+05 181.6
  2572. Grid integrated density: 192.407887168019
  2573. Requested integration accuracy: 0.10E-06
  2574. sigma= .10D-02 eFermi= -0.55866 T*S= -6.24E-13 nel(1)= 190.00 nel(
  2575. d=40,ls=0.0,diis 521 -1363.3157737299 2.27D+01 1.67D+00 3.14D+05 182.0
  2576. Grid integrated density: 192.877025587945
  2577. Requested integration accuracy: 0.10E-06
  2578. sigma= .10D-02 eFermi= -0.55166 T*S= -1.55E-19 nel(1)= 190.00 nel(
  2579. d=40,ls=0.0,diis 522 -1344.6559837665 1.87D+01 2.01D+00 3.17D+05 182.3
  2580. Grid integrated density: 192.603407088718
  2581. Requested integration accuracy: 0.10E-06
  2582. sigma= .10D-02 eFermi= -0.58636 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2583. d=40,ls=0.0,diis 523 -1344.2007886265 4.55D-01 1.57D+00 3.02D+05 182.7
  2584. Grid integrated density: 193.616188243755
  2585. Requested integration accuracy: 0.10E-06
  2586. sigma= .10D-02 eFermi= -0.41698 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2587. d=40,ls=0.0,diis 524 -1311.7063163894 3.25D+01 2.28D+00 2.97D+05 183.0
  2588. Grid integrated density: 192.620182916195
  2589. Requested integration accuracy: 0.10E-06
  2590. sigma= .10D-02 eFermi= -0.39312 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2591. d=40,ls=0.0,diis 525 -1348.6180895414 -3.69D+01 1.57D+00 2.86D+05 183.3
  2592. Grid integrated density: 192.183141325808
  2593. Requested integration accuracy: 0.10E-06
  2594. sigma= .10D-02 eFermi= -0.33598 T*S= -5.19E-13 nel(1)= 190.00 nel(
  2595. d=40,ls=0.0,diis 526 -1356.5308820313 -7.91D+00 1.74D+00 2.95D+05 183.7
  2596. Grid integrated density: 192.907698147667
  2597. Requested integration accuracy: 0.10E-06
  2598. sigma= .10D-02 eFermi= -0.37156 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2599. d=40,ls=0.0,diis 527 -1349.2972187730 7.23D+00 1.67D+00 3.05D+05 184.0
  2600. Grid integrated density: 192.424440474512
  2601. Requested integration accuracy: 0.10E-06
  2602. sigma= .10D-02 eFermi= -0.36748 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2603. d=40,ls=0.0,diis 528 -1352.2068025643 -2.91D+00 1.60D+00 3.05D+05 184.3
  2604. Grid integrated density: 192.138988403666
  2605. Requested integration accuracy: 0.10E-06
  2606. sigma= .10D-02 eFermi= -0.39911 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2607. d=40,ls=0.0,diis 529 -1339.3489462240 1.29D+01 1.82D+00 2.93D+05 184.7
  2608. Grid integrated density: 191.818125966788
  2609. Requested integration accuracy: 0.10E-06
  2610. sigma= .10D-02 eFermi= -0.42946 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2611. d=40,ls=0.0,diis 530 -1355.3887464488 -1.60D+01 1.89D+00 3.04D+05 185.0
  2612. Grid integrated density: 192.564728508593
  2613. Requested integration accuracy: 0.10E-06
  2614. sigma= .10D-02 eFermi= -0.29691 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2615. d=40,ls=0.0,diis 531 -1352.6544055393 2.73D+00 1.70D+00 2.95D+05 185.3
  2616. Grid integrated density: 192.825360418705
  2617. Requested integration accuracy: 0.10E-06
  2618. sigma= .10D-02 eFermi= -0.25418 T*S= -7.27E-19 nel(1)= 190.00 nel(
  2619. d=40,ls=0.0,diis 532 -1367.9697041794 -1.53D+01 1.67D+00 2.96D+05 185.6
  2620. Grid integrated density: 191.995505535678
  2621. Requested integration accuracy: 0.10E-06
  2622. sigma= .10D-02 eFermi= -0.13495 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2623. d=40,ls=0.0,diis 533 -1368.0670348066 -9.73D-02 2.05D+00 3.17D+05 186.0
  2624. Grid integrated density: 191.922060938878
  2625. Requested integration accuracy: 0.10E-06
  2626. sigma= .10D-02 eFermi= -0.17582 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2627. d=40,ls=0.0,diis 534 -1350.3548046312 1.77D+01 1.47D+00 3.15D+05 186.3
  2628. Grid integrated density: 191.962077570889
  2629. Requested integration accuracy: 0.10E-06
  2630. sigma= .10D-02 eFermi= -0.25044 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2631. d=40,ls=0.0,diis 535 -1321.9902558136 2.84D+01 2.52D+00 3.12D+05 186.6
  2632. Grid integrated density: 193.058746907640
  2633. Requested integration accuracy: 0.10E-06
  2634. sigma= .10D-02 eFermi= -0.32256 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2635. d=40,ls=0.0,diis 536 -1305.2739930248 1.67D+01 1.93D+00 2.81D+05 187.0
  2636. Grid integrated density: 192.636307601573
  2637. Requested integration accuracy: 0.10E-06
  2638. sigma= .10D-02 eFermi= -0.29276 T*S= -3.95E-10 nel(1)= 190.00 nel(
  2639. d=40,ls=0.0,diis 537 -1353.6208841412 -4.83D+01 1.58D+00 2.98D+05 187.3
  2640. Grid integrated density: 191.631340432774
  2641. Requested integration accuracy: 0.10E-06
  2642. sigma= .10D-02 eFermi= -0.26823 T*S= -2.38E-06 nel(1)= 190.00 nel(
  2643. d=40,ls=0.0,diis 538 -1353.4593089411 1.62D-01 1.78D+00 3.16D+05 187.6
  2644. Grid integrated density: 192.123006008925
  2645. Requested integration accuracy: 0.10E-06
  2646. sigma= .10D-02 eFermi= -0.43785 T*S= -8.03E-04 nel(1)= 190.00 nel(
  2647. d=40,ls=0.0,diis 539 -1316.7264647020 3.67D+01 1.84D+00 3.21D+05 188.0
  2648. Grid integrated density: 193.250514436723
  2649. Requested integration accuracy: 0.10E-06
  2650. sigma= .10D-02 eFermi= -0.28050 T*S= -5.52E-11 nel(1)= 190.00 nel(
  2651. d=40,ls=0.0,diis 540 -1270.7013633824 4.60D+01 2.09D+00 3.03D+05 188.3
  2652. Grid integrated density: 193.522973454418
  2653. Requested integration accuracy: 0.10E-06
  2654. sigma= .10D-02 eFermi= -0.19521 T*S= -7.63E-13 nel(1)= 190.00 nel(
  2655. d=40,ls=0.0,diis 541 -1339.9297749166 -6.92D+01 1.68D+00 2.76D+05 188.7
  2656. Grid integrated density: 192.354664512213
  2657. Requested integration accuracy: 0.10E-06
  2658. sigma= .10D-02 eFermi= -0.22968 T*S= -4.41E-06 nel(1)= 190.00 nel(
  2659. d=40,ls=0.0,diis 542 -1385.0846303880 -4.52D+01 1.69D+00 3.04D+05 189.0
  2660. Grid integrated density: 191.505864494079
  2661. Requested integration accuracy: 0.10E-06
  2662. sigma= .10D-02 eFermi= -0.29778 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2663. d=40,ls=0.0,diis 543 -1353.3773783641 3.17D+01 1.78D+00 3.23D+05 189.3
  2664. Grid integrated density: 192.092380656598
  2665. Requested integration accuracy: 0.10E-06
  2666. sigma= .10D-02 eFermi= -0.19236 T*S= -9.01E-16 nel(1)= 190.00 nel(
  2667. d=40,ls=0.0,diis 544 -1316.2955295613 3.71D+01 1.74D+00 3.14D+05 189.7
  2668. Grid integrated density: 192.433624164737
  2669. Requested integration accuracy: 0.10E-06
  2670. sigma= .10D-02 eFermi= -0.22992 T*S= -2.16E-20 nel(1)= 190.00 nel(
  2671. d=40,ls=0.0,diis 545 -1313.0016746391 3.29D+00 2.01D+00 2.94D+05 190.0
  2672. Grid integrated density: 193.051779747095
  2673. Requested integration accuracy: 0.10E-06
  2674. sigma= .10D-02 eFermi= -0.18018 T*S= -2.46E-12 nel(1)= 190.00 nel(
  2675. d=40,ls=0.0,diis 546 -1359.6911313477 -4.67D+01 1.68D+00 2.80D+05 190.4
  2676. Grid integrated density: 192.412822444746
  2677. Requested integration accuracy: 0.10E-06
  2678. sigma= .10D-02 eFermi= -0.17129 T*S= -5.95E-09 nel(1)= 190.00 nel(
  2679. d=40,ls=0.0,diis 547 -1378.8594447549 -1.92D+01 1.57D+00 3.00D+05 190.7
  2680. Grid integrated density: 192.812503293035
  2681. Requested integration accuracy: 0.10E-06
  2682. sigma= .10D-02 eFermi= -0.08120 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2683. d=40,ls=0.0,diis 548 -1345.1337647876 3.37D+01 1.64D+00 3.17D+05 191.1
  2684. Grid integrated density: 192.377484817835
  2685. Requested integration accuracy: 0.10E-06
  2686. sigma= .10D-02 eFermi= -0.05880 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2687. d=40,ls=0.0,diis 549 -1348.6132393511 -3.48D+00 1.72D+00 3.18D+05 191.4
  2688. Grid integrated density: 192.343254918279
  2689. Requested integration accuracy: 0.10E-06
  2690. sigma= .10D-02 eFermi= -0.12018 T*S= -4.17E-12 nel(1)= 190.00 nel(
  2691. d=40,ls=0.0,diis 550 -1341.0923495077 7.52D+00 1.59D+00 2.99D+05 191.8
  2692. Grid integrated density: 192.670826725772
  2693. Requested integration accuracy: 0.10E-06
  2694. sigma= .10D-02 eFermi= -0.19653 T*S= -1.89E-22 nel(1)= 190.00 nel(
  2695. d=40,ls=0.0,diis 551 -1352.6300004496 -1.15D+01 1.73D+00 2.96D+05 192.1
  2696. Grid integrated density: 192.346500370684
  2697. Requested integration accuracy: 0.10E-06
  2698. sigma= .10D-02 eFermi= -0.16078 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2699. d=40,ls=0.0,diis 552 -1388.0492293454 -3.54D+01 1.42D+00 3.03D+05 192.5
  2700. Grid integrated density: 192.921316183736
  2701. Requested integration accuracy: 0.10E-06
  2702. sigma= .10D-02 eFermi= -0.15097 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2703. d=40,ls=0.0,diis 553 -1377.5357701425 1.05D+01 1.49D+00 3.16D+05 192.8
  2704. Grid integrated density: 192.842686715679
  2705. Requested integration accuracy: 0.10E-06
  2706. sigma= .10D-02 eFermi= -0.20720 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2707. d=40,ls=0.0,diis 554 -1357.7470430916 1.98D+01 1.79D+00 3.11D+05 193.1
  2708. Grid integrated density: 192.226264401768
  2709. Requested integration accuracy: 0.10E-06
  2710. sigma= .10D-02 eFermi= -0.21698 T*S= -9.11E-17 nel(1)= 190.00 nel(
  2711. d=40,ls=0.0,diis 555 -1354.6348280032 3.11D+00 1.69D+00 3.05D+05 193.5
  2712. Grid integrated density: 191.980663266561
  2713. Requested integration accuracy: 0.10E-06
  2714. sigma= .10D-02 eFermi= -0.47757 T*S= -4.33E-22 nel(1)= 190.00 nel(
  2715. d=40,ls=0.0,diis 556 -1342.5120018287 1.21D+01 2.11D+00 2.99D+05 193.9
  2716. Grid integrated density: 193.157427695128
  2717. Requested integration accuracy: 0.10E-06
  2718. sigma= .10D-02 eFermi= -0.20087 T*S= -1.65E-15 nel(1)= 190.00 nel(
  2719. d=40,ls=0.0,diis 557 -1325.6431407689 1.69D+01 2.11D+00 2.87D+05 194.2
  2720. Grid integrated density: 193.405260058226
  2721. Requested integration accuracy: 0.10E-06
  2722. sigma= .10D-02 eFermi= -0.25581 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2723. d=40,ls=0.0,diis 558 -1353.8001937881 -2.82D+01 1.72D+00 2.95D+05 194.6
  2724. Grid integrated density: 193.123592791682
  2725. Requested integration accuracy: 0.10E-06
  2726. sigma= .10D-02 eFermi= -0.35633 T*S= -4.46E-12 nel(1)= 190.00 nel(
  2727. d=40,ls=0.0,diis 559 -1364.5288312563 -1.07D+01 1.80D+00 3.04D+05 194.9
  2728. Grid integrated density: 192.358271569598
  2729. Requested integration accuracy: 0.10E-06
  2730. sigma= .10D-02 eFermi= -0.36092 T*S= -2.92E-14 nel(1)= 190.00 nel(
  2731. d=40,ls=0.0,diis 560 -1346.0194877912 1.85D+01 1.94D+00 3.12D+05 195.3
  2732. Grid integrated density: 191.626169702868
  2733. Requested integration accuracy: 0.10E-06
  2734. sigma= .10D-02 eFermi= -0.37303 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2735. d=40,ls=0.0,diis 561 -1326.4006417946 1.96D+01 1.44D+00 3.06D+05 195.6
  2736. Grid integrated density: 193.308874858708
  2737. Requested integration accuracy: 0.10E-06
  2738. sigma= .10D-02 eFermi= -0.33488 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2739. d=40,ls=0.0,diis 562 -1339.8097438542 -1.34D+01 2.03D+00 3.02D+05 195.9
  2740. Grid integrated density: 193.755573844116
  2741. Requested integration accuracy: 0.10E-06
  2742. sigma= .10D-02 eFermi= -0.26018 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2743. d=40,ls=0.0,diis 563 -1361.3386788618 -2.15D+01 1.52D+00 2.88D+05 196.3
  2744. Grid integrated density: 192.875203423852
  2745. Requested integration accuracy: 0.10E-06
  2746. sigma= .10D-02 eFermi= -0.36562 T*S= -2.98E-06 nel(1)= 190.00 nel(
  2747. d=40,ls=0.0,diis 564 -1386.1457184090 -2.48D+01 1.67D+00 3.14D+05 196.6
  2748. Grid integrated density: 192.403539303957
  2749. Requested integration accuracy: 0.10E-06
  2750. sigma= .10D-02 eFermi= -0.28061 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2751. d=40,ls=0.0,diis 565 -1329.7605008171 5.64D+01 2.07D+00 3.28D+05 197.0
  2752. Grid integrated density: 191.717954730306
  2753. Requested integration accuracy: 0.10E-06
  2754. sigma= .10D-02 eFermi= -0.41391 T*S= -2.49E-12 nel(1)= 190.00 nel(
  2755. d=40,ls=0.0,diis 566 -1217.6348383243 1.12D+02 1.83D+00 3.13D+05 197.3
  2756. Grid integrated density: 193.786938122303
  2757. Requested integration accuracy: 0.10E-06
  2758. sigma= .10D-02 eFermi= -0.23548 T*S= -1.19E-18 nel(1)= 190.00 nel(
  2759. d=40,ls=0.0,diis 567 -1267.0772939441 -4.94D+01 1.76D+00 2.92D+05 197.7
  2760. Grid integrated density: 193.830195564519
  2761. Requested integration accuracy: 0.10E-06
  2762. sigma= .10D-02 eFermi= -0.38368 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2763. d=40,ls=0.0,diis 568 -1365.1200579514 -9.80D+01 1.85D+00 2.68D+05 198.0
  2764. Grid integrated density: 192.398000092560
  2765. Requested integration accuracy: 0.10E-06
  2766. sigma= .10D-02 eFermi= -0.35989 T*S= -7.92E-06 nel(1)= 190.00 nel(
  2767. d=40,ls=0.0,diis 569 -1394.0431599771 -2.89D+01 1.35D+00 3.07D+05 198.4
  2768. Grid integrated density: 192.136808995211
  2769. Requested integration accuracy: 0.10E-06
  2770. sigma= .10D-02 eFermi= -0.32980 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2771. d=40,ls=0.0,diis 570 -1348.5158306253 4.55D+01 1.61D+00 3.24D+05 198.7
  2772. Grid integrated density: 192.819280551646
  2773. Requested integration accuracy: 0.10E-06
  2774. sigma= .10D-02 eFermi= -0.46338 T*S= -2.43E-06 nel(1)= 190.00 nel(
  2775. d=40,ls=0.0,diis 571 -1307.3859325650 4.11D+01 1.72D+00 3.15D+05 199.1
  2776. Grid integrated density: 193.355947253256
  2777. Requested integration accuracy: 0.10E-06
  2778. sigma= .10D-02 eFermi= -0.64758 T*S= -1.59E-14 nel(1)= 190.00 nel(
  2779. d=40,ls=0.0,diis 572 -1257.0488653726 5.03D+01 1.95D+00 2.74D+05 199.4
  2780. Grid integrated density: 193.648436524732
  2781. Requested integration accuracy: 0.10E-06
  2782. sigma= .10D-02 eFermi= -0.53197 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2783. d=40,ls=0.0,diis 573 -1361.4546129936 -1.04D+02 1.86D+00 2.80D+05 199.8
  2784. Grid integrated density: 192.207272831259
  2785. Requested integration accuracy: 0.10E-06
  2786. sigma= .10D-02 eFermi= -0.53500 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2787. d=40,ls=0.0,diis 574 -1391.1307986370 -2.97D+01 1.53D+00 3.12D+05 200.1
  2788. Grid integrated density: 192.288223940854
  2789. Requested integration accuracy: 0.10E-06
  2790. sigma= .10D-02 eFermi= -0.25792 T*S= -2.45E-09 nel(1)= 190.00 nel(
  2791. d=40,ls=0.0,diis 575 -1342.0883270569 4.90D+01 1.76D+00 3.18D+05 200.5
  2792. Grid integrated density: 192.981912116823
  2793. Requested integration accuracy: 0.10E-06
  2794. sigma= .10D-02 eFermi= -0.23655 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2795. d=40,ls=0.0,diis 576 -1323.8896337598 1.82D+01 1.89D+00 3.21D+05 200.8
  2796. Grid integrated density: 194.019087442669
  2797. Requested integration accuracy: 0.10E-06
  2798. sigma= .10D-02 eFermi= -0.17328 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2799. d=40,ls=0.0,diis 577 -1263.2502128443 6.06D+01 1.79D+00 2.90D+05 201.2
  2800. Grid integrated density: 193.603039713154
  2801. Requested integration accuracy: 0.10E-06
  2802. sigma= .10D-02 eFermi= -0.26050 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2803. d=40,ls=0.0,diis 578 -1321.2812697570 -5.80D+01 1.88D+00 2.90D+05 201.5
  2804. Grid integrated density: 192.110312452744
  2805. Requested integration accuracy: 0.10E-06
  2806. sigma= .10D-02 eFermi= -0.45518 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2807. d=40,ls=0.0,diis 579 -1308.8714076759 1.24D+01 1.89D+00 2.99D+05 201.9
  2808. Grid integrated density: 192.401288123488
  2809. Requested integration accuracy: 0.10E-06
  2810. sigma= .10D-02 eFermi= -0.40076 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2811. d=40,ls=0.0,diis 580 -1351.0137218470 -4.21D+01 1.47D+00 3.13D+05 202.2
  2812. Grid integrated density: 192.762790670949
  2813. Requested integration accuracy: 0.10E-06
  2814. sigma= .10D-02 eFermi= -0.41281 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2815. d=40,ls=0.0,diis 581 -1338.2840584243 1.27D+01 1.95D+00 3.10D+05 202.6
  2816. Grid integrated density: 193.113850935023
  2817. Requested integration accuracy: 0.10E-06
  2818. sigma= .10D-02 eFermi= -0.50360 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2819. d=40,ls=0.0,diis 582 -1343.5269125669 -5.24D+00 2.13D+00 2.98D+05 202.9
  2820. Grid integrated density: 192.190259954986
  2821. Requested integration accuracy: 0.10E-06
  2822. sigma= .10D-02 eFermi= -0.65861 T*S= -7.99E-22 nel(1)= 190.00 nel(
  2823. d=40,ls=0.0,diis 583 -1307.7060490215 3.58D+01 2.00D+00 2.93D+05 203.3
  2824. Grid integrated density: 192.267808026474
  2825. Requested integration accuracy: 0.10E-06
  2826. sigma= .10D-02 eFermi= -0.46128 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2827. d=40,ls=0.0,diis 584 -1215.9255515757 9.18D+01 2.30D+00 2.99D+05 203.6
  2828. Grid integrated density: 192.494683348817
  2829. Requested integration accuracy: 0.10E-06
  2830. sigma= .10D-02 eFermi= -0.42441 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2831. d=40,ls=0.0,diis 585 -1298.3360161243 -8.24D+01 1.61D+00 3.06D+05 203.9
  2832. Grid integrated density: 192.479909550861
  2833. Requested integration accuracy: 0.10E-06
  2834. sigma= .10D-02 eFermi= -0.34675 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2835. d=40,ls=0.0,diis 586 -1333.2812807903 -3.49D+01 1.87D+00 3.02D+05 204.3
  2836. Grid integrated density: 192.346005915446
  2837. Requested integration accuracy: 0.10E-06
  2838. sigma= .10D-02 eFermi= -0.26208 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2839. d=40,ls=0.0,diis 587 -1360.3412988400 -2.71D+01 1.88D+00 3.08D+05 204.6
  2840. Grid integrated density: 191.429594272150
  2841. Requested integration accuracy: 0.10E-06
  2842. sigma= .10D-02 eFermi= -0.60721 T*S= -1.21E-11 nel(1)= 190.00 nel(
  2843. d=40,ls=0.0,diis 588 -1352.6237040422 7.72D+00 1.67D+00 3.16D+05 205.0
  2844. Grid integrated density: 192.478644532274
  2845. Requested integration accuracy: 0.10E-06
  2846. sigma= .10D-02 eFermi= -0.45947 T*S= -7.15E-19 nel(1)= 190.00 nel(
  2847. d=40,ls=0.0,diis 589 -1286.5107181652 6.61D+01 2.24D+00 3.03D+05 205.3
  2848. Grid integrated density: 192.995191846546
  2849. Requested integration accuracy: 0.10E-06
  2850. sigma= .10D-02 eFermi= -0.60159 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2851. d=40,ls=0.0,diis 590 -1239.4635152745 4.70D+01 1.77D+00 2.79D+05 205.7
  2852. Grid integrated density: 193.210597356450
  2853. Requested integration accuracy: 0.10E-06
  2854. sigma= .10D-02 eFermi= -0.46527 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2855. d=40,ls=0.0,diis 591 -1332.8738110035 -9.34D+01 1.91D+00 2.88D+05 206.0
  2856. Grid integrated density: 192.381009397461
  2857. Requested integration accuracy: 0.10E-06
  2858. sigma= .10D-02 eFermi= -0.49150 T*S= -7.67E-20 nel(1)= 190.00 nel(
  2859. d=40,ls=0.0,diis 592 -1364.0934219529 -3.12D+01 1.64D+00 3.02D+05 206.4
  2860. Grid integrated density: 191.926608527105
  2861. Requested integration accuracy: 0.10E-06
  2862. sigma= .10D-02 eFermi= -0.74577 T*S= -1.54E-21 nel(1)= 190.00 nel(
  2863. d=40,ls=0.0,diis 593 -1352.2700611419 1.18D+01 1.70D+00 3.22D+05 206.7
  2864. Grid integrated density: 192.601019054022
  2865. Requested integration accuracy: 0.10E-06
  2866. sigma= .10D-02 eFermi= -0.44699 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2867. d=40,ls=0.0,diis 594 -1307.0141467125 4.53D+01 2.33D+00 3.02D+05 207.0
  2868. Grid integrated density: 193.047746419767
  2869. Requested integration accuracy: 0.10E-06
  2870. sigma= .10D-02 eFermi= -0.54985 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2871. d=40,ls=0.0,diis 595 -1267.6951990593 3.93D+01 1.79D+00 2.96D+05 207.4
  2872. Grid integrated density: 192.741011418085
  2873. Requested integration accuracy: 0.10E-06
  2874. sigma= .10D-02 eFermi= -0.46769 T*S= -2.14E-07 nel(1)= 190.00 nel(
  2875. d=40,ls=0.0,diis 596 -1255.9345067033 1.18D+01 1.97D+00 3.13D+05 207.7
  2876. Grid integrated density: 192.038439935661
  2877. Requested integration accuracy: 0.10E-06
  2878. sigma= .10D-02 eFermi= -0.60770 T*S= -3.02E-06 nel(1)= 190.00 nel(
  2879. d=40,ls=0.0,diis 597 -1207.0830612451 4.89D+01 1.58D+00 3.10D+05 208.1
  2880. Grid integrated density: 192.566407094852
  2881. Requested integration accuracy: 0.10E-06
  2882. sigma= .10D-02 eFermi= -0.60828 T*S= -6.37E-23 nel(1)= 190.00 nel(
  2883. d=40,ls=0.0,diis 598 -1248.6070572948 -4.15D+01 1.78D+00 3.21D+05 208.4
  2884. Grid integrated density: 192.553550664363
  2885. Requested integration accuracy: 0.10E-06
  2886. sigma= .10D-02 eFermi= -0.60148 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2887. d=40,ls=0.0,diis 599 -1262.2768801899 -1.37D+01 2.12D+00 3.00D+05 208.8
  2888. Grid integrated density: 192.681053044037
  2889. Requested integration accuracy: 0.10E-06
  2890. sigma= .10D-02 eFermi= -0.40297 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2891. d=40,ls=0.0,diis 600 -1324.8512508730 -6.26D+01 1.79D+00 2.87D+05 209.1
  2892. Grid integrated density: 191.616963012468
  2893. Requested integration accuracy: 0.10E-06
  2894. sigma= .10D-02 eFermi= -0.51740 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2895. d=40,ls=0.0,diis 601 -1359.9530321409 -3.51D+01 1.58D+00 3.00D+05 209.4
  2896. Grid integrated density: 191.747983264317
  2897. Requested integration accuracy: 0.10E-06
  2898. sigma= .10D-02 eFermi= -0.72712 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2899. d=40,ls=0.0,diis 602 -1267.3506600562 9.26D+01 1.55D+00 3.04D+05 209.7
  2900. Grid integrated density: 192.485352110113
  2901. Requested integration accuracy: 0.10E-06
  2902. sigma= .10D-02 eFermi= -0.48726 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2903. d=40,ls=0.0,diis 603 -1277.2425142998 -9.89D+00 1.80D+00 3.02D+05 210.1
  2904. Grid integrated density: 193.131917205594
  2905. Requested integration accuracy: 0.10E-06
  2906. sigma= .10D-02 eFermi= -0.58434 T*S= -3.17E-14 nel(1)= 190.00 nel(
  2907. d=40,ls=0.0,diis 604 -1317.7247150738 -4.05D+01 1.87D+00 2.95D+05 210.4
  2908. Grid integrated density: 193.115734011402
  2909. Requested integration accuracy: 0.10E-06
  2910. sigma= .10D-02 eFermi= -0.45935 T*S= -2.00E-16 nel(1)= 190.00 nel(
  2911. d=40,ls=0.0,diis 605 -1350.2861077400 -3.26D+01 1.72D+00 3.00D+05 210.7
  2912. Grid integrated density: 192.115088455151
  2913. Requested integration accuracy: 0.10E-06
  2914. sigma= .10D-02 eFermi= -0.51283 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2915. d=40,ls=0.0,diis 606 -1373.0128575096 -2.27D+01 2.02D+00 3.16D+05 211.1
  2916. Grid integrated density: 192.448663223293
  2917. Requested integration accuracy: 0.10E-06
  2918. sigma= .10D-02 eFermi= -0.41600 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2919. d=40,ls=0.0,diis 607 -1345.0195127952 2.80D+01 1.77D+00 3.12D+05 211.4
  2920. Grid integrated density: 192.484717191588
  2921. Requested integration accuracy: 0.10E-06
  2922. sigma= .10D-02 eFermi= -0.38913 T*S= -2.20E-13 nel(1)= 190.00 nel(
  2923. d=40,ls=0.0,diis 608 -1310.7368589611 3.43D+01 2.02D+00 3.01D+05 211.7
  2924. Grid integrated density: 192.227145106190
  2925. Requested integration accuracy: 0.10E-06
  2926. sigma= .10D-02 eFermi= -0.42403 T*S= -1.30E-07 nel(1)= 190.00 nel(
  2927. d=40,ls=0.0,diis 609 -1336.2073931919 -2.55D+01 2.03D+00 3.03D+05 212.1
  2928. Grid integrated density: 192.482056082536
  2929. Requested integration accuracy: 0.10E-06
  2930. sigma= .10D-02 eFermi= -0.49583 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2931. d=40,ls=0.0,diis 610 -1335.6425328988 5.65D-01 1.71D+00 3.01D+05 212.4
  2932. Grid integrated density: 192.188278942788
  2933. Requested integration accuracy: 0.10E-06
  2934. sigma= .10D-02 eFermi= -0.54368 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2935. d=40,ls=0.0,diis 611 -1324.0782841543 1.16D+01 1.99D+00 2.82D+05 212.7
  2936. Grid integrated density: 193.213316530270
  2937. Requested integration accuracy: 0.10E-06
  2938. sigma= .10D-02 eFermi= -0.42190 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2939. d=40,ls=0.0,diis 612 -1334.5017549174 -1.04D+01 2.00D+00 2.87D+05 213.1
  2940. Grid integrated density: 193.247074861702
  2941. Requested integration accuracy: 0.10E-06
  2942. sigma= .10D-02 eFermi= -0.33127 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2943. d=40,ls=0.0,diis 613 -1301.3007344444 3.32D+01 1.77D+00 2.99D+05 213.4
  2944. Grid integrated density: 192.157365336882
  2945. Requested integration accuracy: 0.10E-06
  2946. sigma= .10D-02 eFermi= -0.29748 T*S= -6.24E-23 nel(1)= 190.00 nel(
  2947. d=40,ls=0.0,diis 614 -1335.4301667301 -3.41D+01 1.69D+00 3.19D+05 213.8
  2948. Grid integrated density: 191.207328179881
  2949. Requested integration accuracy: 0.10E-06
  2950. sigma= .10D-02 eFermi= -0.47730 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2951. d=40,ls=0.0,diis 615 -1249.3856003298 8.60D+01 1.79D+00 3.24D+05 214.1
  2952. Grid integrated density: 192.343422373215
  2953. Requested integration accuracy: 0.10E-06
  2954. sigma= .10D-02 eFermi= -0.44114 T*S= -2.32E-14 nel(1)= 190.00 nel(
  2955. d=40,ls=0.0,diis 616 -1161.3890360068 8.80D+01 1.88D+00 3.07D+05 214.4
  2956. Grid integrated density: 192.945222543242
  2957. Requested integration accuracy: 0.10E-06
  2958. sigma= .10D-02 eFermi= -0.28953 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2959. d=40,ls=0.0,diis 617 -1227.8312725449 -6.64D+01 1.80D+00 2.88D+05 214.8
  2960. Grid integrated density: 193.043278468350
  2961. Requested integration accuracy: 0.10E-06
  2962. sigma= .10D-02 eFermi= -0.24202 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2963. d=40,ls=0.0,diis 618 -1308.7340833300 -8.09D+01 1.58D+00 2.95D+05 215.1
  2964. Grid integrated density: 191.946808255579
  2965. Requested integration accuracy: 0.10E-06
  2966. sigma= .10D-02 eFermi= -0.23285 T*S= -1.91E-18 nel(1)= 190.00 nel(
  2967. d=40,ls=0.0,diis 619 -1340.5599660198 -3.18D+01 1.62D+00 3.09D+05 215.5
  2968. Grid integrated density: 191.111889865209
  2969. Requested integration accuracy: 0.10E-06
  2970. sigma= .10D-02 eFermi= -0.43811 T*S= -8.32E-24 nel(1)= 190.00 nel(
  2971. d=40,ls=0.0,diis 620 -1330.5176236724 1.00D+01 2.03D+00 3.20D+05 215.8
  2972. Grid integrated density: 192.642500267385
  2973. Requested integration accuracy: 0.10E-06
  2974. sigma= .10D-02 eFermi= -0.54347 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2975. d=40,ls=0.0,diis 621 -1322.6918253796 7.83D+00 2.50D+00 2.97D+05 216.2
  2976. Grid integrated density: 193.147717925996
  2977. Requested integration accuracy: 0.10E-06
  2978. sigma= .10D-02 eFermi= -0.67408 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2979. d=40,ls=0.0,diis 622 -1280.4931208848 4.22D+01 1.99D+00 2.84D+05 216.5
  2980. Grid integrated density: 192.888743210358
  2981. Requested integration accuracy: 0.10E-06
  2982. sigma= .10D-02 eFermi= -0.44532 T*S= 0.00E+00 nel(1)= 190.00 nel(
  2983. d=40,ls=0.0,diis 623 -1328.3606143663 -4.79D+01 1.88D+00 2.99D+05 216.8
  2984. Grid integrated density: 191.912164492614
  2985. Requested integration accuracy: 0.10E-06
  2986. sigma= .10D-02 eFermi= -0.47362 T*S= -2.08E-23 nel(1)= 190.00 nel(
  2987. d=40,ls=0.0,diis 624 -1349.6371494528 -2.13D+01 1.67D+00 3.22D+05 217.2
  2988. Grid integrated density: 192.326344457288
  2989. Requested integration accuracy: 0.10E-06
  2990. sigma= .10D-02 eFermi= -0.47908 T*S= -2.37E-11 nel(1)= 190.00 nel(
  2991. d=40,ls=0.0,diis 625 -1317.7706576397 3.19D+01 1.96D+00 3.16D+05 217.5
  2992. Grid integrated density: 193.186420966424
  2993. Requested integration accuracy: 0.10E-06
  2994. sigma= .10D-02 eFermi= -0.26241 T*S= -8.22E-19 nel(1)= 190.00 nel(
  2995. d=40,ls=0.0,diis 626 -1304.2684953407 1.35D+01 1.99D+00 2.93D+05 217.9
  2996. Grid integrated density: 192.990051765743
  2997. Requested integration accuracy: 0.10E-06
  2998. sigma= .10D-02 eFermi= -0.17708 T*S= -5.47E-09 nel(1)= 190.00 nel(
  2999. d=40,ls=0.0,diis 627 -1350.2866452280 -4.60D+01 2.04D+00 2.69D+05 218.2
  3000. Grid integrated density: 192.113094793587
  3001. Requested integration accuracy: 0.10E-06
  3002. sigma= .10D-02 eFermi= -0.17652 T*S= -7.57E-08 nel(1)= 190.00 nel(
  3003. d=40,ls=0.0,diis 628 -1368.2377263673 -1.80D+01 1.81D+00 2.90D+05 218.6
  3004. Grid integrated density: 191.867593785144
  3005. Requested integration accuracy: 0.10E-06
  3006. sigma= .10D-02 eFermi= -0.23087 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3007. d=40,ls=0.0,diis 629 -1330.5937252828 3.76D+01 1.83D+00 3.20D+05 218.9
  3008. Grid integrated density: 192.342207759310
  3009. Requested integration accuracy: 0.10E-06
  3010. sigma= .10D-02 eFermi= -0.25627 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3011. d=40,ls=0.0,diis 630 -1272.4125873862 5.82D+01 1.82D+00 3.06D+05 219.2
  3012. Grid integrated density: 192.814596098102
  3013. Requested integration accuracy: 0.10E-06
  3014. sigma= .10D-02 eFermi= -0.34866 T*S= -6.33E-05 nel(1)= 190.00 nel(
  3015. d=40,ls=0.0,diis 631 -1328.2559766364 -5.58D+01 1.42D+00 2.95D+05 219.6
  3016. Grid integrated density: 193.369436029512
  3017. Requested integration accuracy: 0.10E-06
  3018. sigma= .10D-02 eFermi= -0.27195 T*S= -4.04E-12 nel(1)= 190.00 nel(
  3019. d=40,ls=0.0,diis 632 -1345.0294159808 -1.68D+01 1.85D+00 2.99D+05 219.9
  3020. Grid integrated density: 192.435248063255
  3021. Requested integration accuracy: 0.10E-06
  3022. sigma= .10D-02 eFermi= -0.36736 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3023. d=40,ls=0.0,diis 633 -1375.7661352329 -3.07D+01 1.73D+00 3.02D+05 220.3
  3024. Grid integrated density: 193.141081771333
  3025. Requested integration accuracy: 0.10E-06
  3026. sigma= .10D-02 eFermi= -0.19569 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3027. d=40,ls=0.0,diis 634 -1351.8124522223 2.40D+01 1.58D+00 3.06D+05 220.6
  3028. Grid integrated density: 193.279669272778
  3029. Requested integration accuracy: 0.10E-06
  3030. sigma= .10D-02 eFermi= -0.34178 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3031. d=40,ls=0.0,diis 635 -1355.9614698309 -4.15D+00 2.08D+00 3.28D+05 220.9
  3032. Grid integrated density: 192.586137093472
  3033. Requested integration accuracy: 0.10E-06
  3034. sigma= .10D-02 eFermi= -0.36277 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3035. d=40,ls=0.0,diis 636 -1349.7236056955 6.24D+00 1.53D+00 3.12D+05 221.3
  3036. Grid integrated density: 192.143213412958
  3037. Requested integration accuracy: 0.10E-06
  3038. sigma= .10D-02 eFermi= -0.59765 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3039. d=40,ls=0.0,diis 637 -1318.6116261709 3.11D+01 2.15D+00 2.91D+05 221.6
  3040. Grid integrated density: 192.187223075221
  3041. Requested integration accuracy: 0.10E-06
  3042. sigma= .10D-02 eFermi= -0.38847 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3043. d=40,ls=0.0,diis 638 -1307.8365228883 1.08D+01 2.07D+00 2.81D+05 222.0
  3044. Grid integrated density: 193.122108673580
  3045. Requested integration accuracy: 0.10E-06
  3046. sigma= .10D-02 eFermi= -0.34617 T*S= -5.31E-12 nel(1)= 190.00 nel(
  3047. d=40,ls=0.0,diis 639 -1346.9026872003 -3.91D+01 1.77D+00 2.90D+05 222.3
  3048. Grid integrated density: 193.067075530961
  3049. Requested integration accuracy: 0.10E-06
  3050. sigma= .10D-02 eFermi= -0.31018 T*S= -1.71E-13 nel(1)= 190.00 nel(
  3051. d=40,ls=0.0,diis 640 -1366.5077004740 -1.96D+01 1.97D+00 3.15D+05 222.7
  3052. Grid integrated density: 192.101073454693
  3053. Requested integration accuracy: 0.10E-06
  3054. sigma= .10D-02 eFermi= -0.31227 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3055. d=40,ls=0.0,diis 641 -1360.0006122066 6.51D+00 1.86D+00 3.16D+05 223.0
  3056. Grid integrated density: 191.461745395302
  3057. Requested integration accuracy: 0.10E-06
  3058. sigma= .10D-02 eFermi= -0.48520 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3059. d=40,ls=0.0,diis 642 -1308.2969485566 5.17D+01 1.92D+00 3.07D+05 223.4
  3060. Grid integrated density: 192.614600583245
  3061. Requested integration accuracy: 0.10E-06
  3062. sigma= .10D-02 eFermi= -0.43355 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3063. d=40,ls=0.0,diis 643 -1257.3219049669 5.10D+01 2.11D+00 2.83D+05 223.7
  3064. Grid integrated density: 192.774903002020
  3065. Requested integration accuracy: 0.10E-06
  3066. sigma= .10D-02 eFermi= -0.35233 T*S= -1.18E-08 nel(1)= 190.00 nel(
  3067. d=40,ls=0.0,diis 644 -1341.4555068988 -8.41D+01 1.59D+00 2.98D+05 224.0
  3068. Grid integrated density: 192.807301205081
  3069. Requested integration accuracy: 0.10E-06
  3070. sigma= .10D-02 eFermi= -0.29774 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3071. d=40,ls=0.0,diis 645 -1359.3795077118 -1.79D+01 1.81D+00 3.12D+05 224.4
  3072. Grid integrated density: 191.952013829703
  3073. Requested integration accuracy: 0.10E-06
  3074. sigma= .10D-02 eFermi= -0.29759 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3075. d=40,ls=0.0,diis 646 -1360.3004941020 -9.21D-01 1.74D+00 3.14D+05 224.7
  3076. Grid integrated density: 191.754415907967
  3077. Requested integration accuracy: 0.10E-06
  3078. sigma= .10D-02 eFermi= -0.34862 T*S= -1.87E-06 nel(1)= 190.00 nel(
  3079. d=40,ls=0.0,diis 647 -1320.5850239968 3.97D+01 2.07D+00 3.00D+05 225.1
  3080. Grid integrated density: 193.326086163250
  3081. Requested integration accuracy: 0.10E-06
  3082. sigma= .10D-02 eFermi= -0.39796 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3083. d=40,ls=0.0,diis 648 -1344.2978325560 -2.37D+01 2.01D+00 2.89D+05 225.4
  3084. Grid integrated density: 192.944238862048
  3085. Requested integration accuracy: 0.10E-06
  3086. sigma= .10D-02 eFermi= -0.50397 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3087. d=40,ls=0.0,diis 649 -1347.4466743215 -3.15D+00 1.87D+00 2.96D+05 225.8
  3088. Grid integrated density: 192.659396375375
  3089. Requested integration accuracy: 0.10E-06
  3090. sigma= .10D-02 eFermi= -0.50114 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3091. d=40,ls=0.0,diis 650 -1329.4609179959 1.80D+01 2.05D+00 3.25D+05 226.1
  3092. Grid integrated density: 191.565240892713
  3093. Requested integration accuracy: 0.10E-06
  3094. sigma= .10D-02 eFermi= -0.50760 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3095. d=40,ls=0.0,diis 651 -1277.8248131641 5.16D+01 1.92D+00 3.17D+05 226.4
  3096. Grid integrated density: 192.804238783824
  3097. Requested integration accuracy: 0.10E-06
  3098. sigma= .10D-02 eFermi= -0.50535 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3099. d=40,ls=0.0,diis 652 -1267.8016572577 1.00D+01 2.30D+00 3.03D+05 226.8
  3100. Grid integrated density: 193.750520119786
  3101. Requested integration accuracy: 0.10E-06
  3102. sigma= .10D-02 eFermi= -0.30925 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3103. d=40,ls=0.0,diis 653 -1298.2873944215 -3.05D+01 1.66D+00 2.96D+05 227.1
  3104. Grid integrated density: 193.521384439241
  3105. Requested integration accuracy: 0.10E-06
  3106. sigma= .10D-02 eFermi= -0.25831 T*S= -2.08E-13 nel(1)= 190.00 nel(
  3107. d=40,ls=0.0,diis 654 -1358.1075147294 -5.98D+01 1.76D+00 2.96D+05 227.5
  3108. Grid integrated density: 192.357956995367
  3109. Requested integration accuracy: 0.10E-06
  3110. sigma= .10D-02 eFermi= -0.22551 T*S= -3.96E-04 nel(1)= 190.00 nel(
  3111. d=40,ls=0.0,diis 655 -1368.2983751399 -1.02D+01 1.95D+00 2.96D+05 227.8
  3112. Grid integrated density: 191.837576247259
  3113. Requested integration accuracy: 0.10E-06
  3114. sigma= .10D-02 eFermi= -0.27337 T*S= -8.02E-23 nel(1)= 190.00 nel(
  3115. d=40,ls=0.0,diis 656 -1347.8321083131 2.05D+01 1.88D+00 3.11D+05 228.2
  3116. Grid integrated density: 192.970283227204
  3117. Requested integration accuracy: 0.10E-06
  3118. sigma= .10D-02 eFermi= -0.29042 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3119. d=40,ls=0.0,diis 657 -1334.3751560829 1.35D+01 1.96D+00 2.89D+05 228.5
  3120. Grid integrated density: 193.838651648944
  3121. Requested integration accuracy: 0.10E-06
  3122. sigma= .10D-02 eFermi= -0.27741 T*S= -4.32E-12 nel(1)= 190.00 nel(
  3123. d=40,ls=0.0,diis 658 -1359.0412866759 -2.47D+01 1.51D+00 2.98D+05 228.8
  3124. Grid integrated density: 192.584642477650
  3125. Requested integration accuracy: 0.10E-06
  3126. sigma= .10D-02 eFermi= -0.26124 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3127. d=40,ls=0.0,diis 659 -1381.2364470038 -2.22D+01 2.29D+00 3.09D+05 229.2
  3128. Grid integrated density: 191.861903605030
  3129. Requested integration accuracy: 0.10E-06
  3130. sigma= .10D-02 eFermi= -0.21952 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3131. d=40,ls=0.0,diis 660 -1356.5083728718 2.47D+01 1.84D+00 3.18D+05 229.5
  3132. Grid integrated density: 192.371201666775
  3133. Requested integration accuracy: 0.10E-06
  3134. sigma= .10D-02 eFermi= -0.22552 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3135. d=40,ls=0.0,diis 661 -1312.6500963053 4.39D+01 1.98D+00 3.12D+05 229.9
  3136. Grid integrated density: 193.307489482801
  3137. Requested integration accuracy: 0.10E-06
  3138. sigma= .10D-02 eFermi= -0.19874 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3139. d=40,ls=0.0,diis 662 -1317.0558690889 -4.41D+00 1.76D+00 2.95D+05 230.2
  3140. Grid integrated density: 193.256282990467
  3141. Requested integration accuracy: 0.10E-06
  3142. sigma= .10D-02 eFermi= -0.29115 T*S= -1.21E-15 nel(1)= 190.00 nel(
  3143. d=40,ls=0.0,diis 663 -1361.0458532739 -4.40D+01 1.64D+00 2.97D+05 230.6
  3144. Grid integrated density: 192.189328494258
  3145. Requested integration accuracy: 0.10E-06
  3146. sigma= .10D-02 eFermi= -0.23143 T*S= -7.27E-16 nel(1)= 190.00 nel(
  3147. d=40,ls=0.0,diis 664 -1357.6617432407 3.38D+00 2.12D+00 3.05D+05 230.9
  3148. Grid integrated density: 191.491774717804
  3149. Requested integration accuracy: 0.10E-06
  3150. sigma= .10D-02 eFermi= -0.21760 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3151. d=40,ls=0.0,diis 665 -1339.3797848334 1.83D+01 1.87D+00 3.18D+05 231.2
  3152. Grid integrated density: 192.282314130821
  3153. Requested integration accuracy: 0.10E-06
  3154. sigma= .10D-02 eFermi= -0.22957 T*S= -8.39E-19 nel(1)= 190.00 nel(
  3155. d=40,ls=0.0,diis 666 -1318.4526304660 2.09D+01 2.13D+00 3.02D+05 231.6
  3156. Grid integrated density: 193.336047033173
  3157. Requested integration accuracy: 0.10E-06
  3158. sigma= .10D-02 eFermi= -0.22274 T*S= -9.96E-22 nel(1)= 190.00 nel(
  3159. d=40,ls=0.0,diis 667 -1345.2132140881 -2.68D+01 1.73D+00 3.05D+05 231.9
  3160. Grid integrated density: 192.583139906182
  3161. Requested integration accuracy: 0.10E-06
  3162. sigma= .10D-02 eFermi= -0.24419 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3163. d=40,ls=0.0,diis 668 -1371.6725697753 -2.65D+01 1.83D+00 3.05D+05 232.2
  3164. Grid integrated density: 191.627314367627
  3165. Requested integration accuracy: 0.10E-06
  3166. sigma= .10D-02 eFermi= -0.27693 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3167. d=40,ls=0.0,diis 669 -1360.2328336788 1.14D+01 1.95D+00 3.07D+05 232.5
  3168. Grid integrated density: 192.088872722044
  3169. Requested integration accuracy: 0.10E-06
  3170. sigma= .10D-02 eFermi= -0.31422 T*S= -1.50E-05 nel(1)= 190.00 nel(
  3171. d=40,ls=0.0,diis 670 -1327.9663323028 3.23D+01 2.26D+00 3.08D+05 232.9
  3172. Grid integrated density: 193.542356764795
  3173. Requested integration accuracy: 0.10E-06
  3174. sigma= .10D-02 eFermi= -0.24461 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3175. d=40,ls=0.0,diis 671 -1320.1908315169 7.78D+00 1.73D+00 2.89D+05 233.2
  3176. Grid integrated density: 193.458444752309
  3177. Requested integration accuracy: 0.10E-06
  3178. sigma= .10D-02 eFermi= -0.22697 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3179. d=40,ls=0.0,diis 672 -1355.2753561090 -3.51D+01 2.02D+00 2.87D+05 233.5
  3180. Grid integrated density: 192.689549090109
  3181. Requested integration accuracy: 0.10E-06
  3182. sigma= .10D-02 eFermi= -0.25648 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3183. d=40,ls=0.0,diis 673 -1364.1270990239 -8.85D+00 1.66D+00 3.02D+05 233.8
  3184. Grid integrated density: 191.586377235936
  3185. Requested integration accuracy: 0.10E-06
  3186. sigma= .10D-02 eFermi= -0.31246 T*S= -6.40E-15 nel(1)= 190.00 nel(
  3187. d=40,ls=0.0,diis 674 -1334.5851407890 2.95D+01 1.75D+00 3.09D+05 234.2
  3188. Grid integrated density: 192.584067108740
  3189. Requested integration accuracy: 0.10E-06
  3190. sigma= .10D-02 eFermi= -0.30070 T*S= -3.74E-15 nel(1)= 190.00 nel(
  3191. d=40,ls=0.0,diis 675 -1312.5001640030 2.21D+01 2.12D+00 3.11D+05 234.5
  3192. Grid integrated density: 193.238431181526
  3193. Requested integration accuracy: 0.10E-06
  3194. sigma= .10D-02 eFermi= -0.24864 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3195. d=40,ls=0.0,diis 676 -1333.9277136251 -2.14D+01 1.56D+00 2.98D+05 234.8
  3196. Grid integrated density: 192.261893526906
  3197. Requested integration accuracy: 0.10E-06
  3198. sigma= .10D-02 eFermi= -0.25498 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3199. d=40,ls=0.0,diis 677 -1361.1996020065 -2.73D+01 2.31D+00 2.98D+05 235.2
  3200. Grid integrated density: 191.753030481648
  3201. Requested integration accuracy: 0.10E-06
  3202. sigma= .10D-02 eFermi= -0.23046 T*S= -7.56E-14 nel(1)= 190.00 nel(
  3203. d=40,ls=0.0,diis 678 -1352.7146815296 8.48D+00 1.68D+00 3.10D+05 235.5
  3204. Grid integrated density: 191.582731503177
  3205. Requested integration accuracy: 0.10E-06
  3206. sigma= .10D-02 eFermi= -0.22246 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3207. d=40,ls=0.0,diis 679 -1341.4746672720 1.12D+01 1.98D+00 3.08D+05 235.8
  3208. Grid integrated density: 193.252652016673
  3209. Requested integration accuracy: 0.10E-06
  3210. sigma= .10D-02 eFermi= -0.21564 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3211. d=40,ls=0.0,diis 680 -1321.6754755833 1.98D+01 2.17D+00 3.06D+05 236.2
  3212. Grid integrated density: 193.033032444075
  3213. Requested integration accuracy: 0.10E-06
  3214. sigma= .10D-02 eFermi= -0.27865 T*S= -2.35E-16 nel(1)= 190.00 nel(
  3215. d=40,ls=0.0,diis 681 -1348.1871240547 -2.65D+01 1.61D+00 3.02D+05 236.5
  3216. Grid integrated density: 192.097661393057
  3217. Requested integration accuracy: 0.10E-06
  3218. sigma= .10D-02 eFermi= -0.33232 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3219. d=40,ls=0.0,diis 682 -1345.1429677901 3.04D+00 2.12D+00 3.02D+05 236.8
  3220. Grid integrated density: 191.708387529240
  3221. Requested integration accuracy: 0.10E-06
  3222. sigma= .10D-02 eFermi= -0.32845 T*S= -1.60E-20 nel(1)= 190.00 nel(
  3223. d=40,ls=0.0,diis 683 -1327.2803463190 1.79D+01 1.62D+00 2.92D+05 237.2
  3224. Grid integrated density: 192.956618452472
  3225. Requested integration accuracy: 0.10E-06
  3226. sigma= .10D-02 eFermi= -0.25559 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3227. d=40,ls=0.0,diis 684 -1338.1886964024 -1.09D+01 1.74D+00 2.87D+05 237.5
  3228. Grid integrated density: 193.768983595102
  3229. Requested integration accuracy: 0.10E-06
  3230. sigma= .10D-02 eFermi= -0.27746 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3231. d=40,ls=0.0,diis 685 -1354.9670288621 -1.68D+01 1.86D+00 2.98D+05 237.8
  3232. Grid integrated density: 192.809582084010
  3233. Requested integration accuracy: 0.10E-06
  3234. sigma= .10D-02 eFermi= -0.26397 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3235. d=40,ls=0.0,diis 686 -1378.7805761231 -2.38D+01 1.70D+00 3.03D+05 238.1
  3236. Grid integrated density: 191.486317961243
  3237. Requested integration accuracy: 0.10E-06
  3238. sigma= .10D-02 eFermi= -0.27631 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3239. d=40,ls=0.0,diis 687 -1359.2440508405 1.95D+01 1.80D+00 3.15D+05 238.5
  3240. Grid integrated density: 191.438646969220
  3241. Requested integration accuracy: 0.10E-06
  3242. sigma= .10D-02 eFermi= -0.40192 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3243. d=40,ls=0.0,diis 688 -1295.4445314061 6.38D+01 2.30D+00 2.89D+05 238.8
  3244. Grid integrated density: 192.967975311675
  3245. Requested integration accuracy: 0.10E-06
  3246. sigma= .10D-02 eFermi= -0.26548 T*S= -1.30E-08 nel(1)= 190.00 nel(
  3247. d=40,ls=0.0,diis 689 -1320.9573702378 -2.55D+01 1.54D+00 2.83D+05 239.2
  3248. Grid integrated density: 193.517641444059
  3249. Requested integration accuracy: 0.10E-06
  3250. sigma= .10D-02 eFermi= -0.25730 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3251. d=40,ls=0.0,diis 690 -1364.2828118302 -4.33D+01 1.26D+00 2.81D+05 239.5
  3252. Grid integrated density: 192.367077435332
  3253. Requested integration accuracy: 0.10E-06
  3254. sigma= .10D-02 eFermi= -0.25991 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3255. d=40,ls=0.0,diis 691 -1391.6919829450 -2.74D+01 1.59D+00 3.15D+05 239.8
  3256. Grid integrated density: 191.196925008360
  3257. Requested integration accuracy: 0.10E-06
  3258. sigma= .10D-02 eFermi= -0.34371 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3259. d=40,ls=0.0,diis 692 -1364.3975721501 2.73D+01 1.37D+00 3.23D+05 240.1
  3260. Grid integrated density: 192.482587738247
  3261. Requested integration accuracy: 0.10E-06
  3262. sigma= .10D-02 eFermi= -0.27414 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3263. d=40,ls=0.0,diis 693 -1337.4635186642 2.69D+01 1.72D+00 3.00D+05 240.5
  3264. Grid integrated density: 193.182122251697
  3265. Requested integration accuracy: 0.10E-06
  3266. sigma= .10D-02 eFermi= -0.24986 T*S= -4.73E-06 nel(1)= 190.00 nel(
  3267. d=40,ls=0.0,diis 694 -1360.1770825469 -2.27D+01 1.54D+00 2.88D+05 240.8
  3268. Grid integrated density: 193.327941251463
  3269. Requested integration accuracy: 0.10E-06
  3270. sigma= .10D-02 eFermi= -0.30864 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3271. d=40,ls=0.0,diis 695 -1374.1780626363 -1.40D+01 1.42D+00 3.02D+05 241.1
  3272. Grid integrated density: 192.376342025147
  3273. Requested integration accuracy: 0.10E-06
  3274. sigma= .10D-02 eFermi= -0.32397 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3275. d=40,ls=0.0,diis 696 -1349.0796364474 2.51D+01 1.87D+00 3.26D+05 241.5
  3276. Grid integrated density: 192.317249571156
  3277. Requested integration accuracy: 0.10E-06
  3278. sigma= .10D-02 eFermi= -0.31721 T*S= -3.84E-11 nel(1)= 190.00 nel(
  3279. d=40,ls=0.0,diis 697 -1292.9970166893 5.61D+01 1.78D+00 3.23D+05 241.8
  3280. Grid integrated density: 192.303200278959
  3281. Requested integration accuracy: 0.10E-06
  3282. sigma= .10D-02 eFermi= -0.31940 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3283. d=40,ls=0.0,diis 698 -1249.4382087081 4.36D+01 2.34D+00 3.02D+05 242.1
  3284. Grid integrated density: 192.764867635935
  3285. Requested integration accuracy: 0.10E-06
  3286. sigma= .10D-02 eFermi= -0.34213 T*S= -3.27E-22 nel(1)= 190.00 nel(
  3287. d=40,ls=0.0,diis 699 -1339.4510151775 -9.00D+01 1.73D+00 2.80D+05 242.5
  3288. Grid integrated density: 192.448819191720
  3289. Requested integration accuracy: 0.10E-06
  3290. sigma= .10D-02 eFermi= -0.27431 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3291. d=40,ls=0.0,diis 700 -1370.3981926628 -3.09D+01 1.67D+00 2.93D+05 242.8
  3292. Grid integrated density: 191.672281957350
  3293. Requested integration accuracy: 0.10E-06
  3294. sigma= .10D-02 eFermi= -0.32839 T*S= -5.30E-16 nel(1)= 190.00 nel(
  3295. d=40,ls=0.0,diis 701 -1359.1135782671 1.13D+01 1.63D+00 3.16D+05 243.1
  3296. Grid integrated density: 192.188581686460
  3297. Requested integration accuracy: 0.10E-06
  3298. sigma= .10D-02 eFermi= -0.38210 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3299. d=40,ls=0.0,diis 702 -1334.1355050227 2.50D+01 1.68D+00 3.19D+05 243.5
  3300. Grid integrated density: 192.893425602276
  3301. Requested integration accuracy: 0.10E-06
  3302. sigma= .10D-02 eFermi= -0.48121 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3303. d=40,ls=0.0,diis 703 -1332.0413195364 2.09D+00 1.63D+00 3.10D+05 243.8
  3304. Grid integrated density: 192.895597626767
  3305. Requested integration accuracy: 0.10E-06
  3306. sigma= .10D-02 eFermi= -0.63843 T*S= -1.13E-23 nel(1)= 190.00 nel(
  3307. d=40,ls=0.0,diis 704 -1319.0762760655 1.30D+01 1.77D+00 2.83D+05 244.1
  3308. Grid integrated density: 192.438747131034
  3309. Requested integration accuracy: 0.10E-06
  3310. sigma= .10D-02 eFermi= -0.54331 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3311. d=40,ls=0.0,diis 705 -1378.2506926027 -5.92D+01 1.61D+00 2.87D+05 244.5
  3312. Grid integrated density: 192.418561991505
  3313. Requested integration accuracy: 0.10E-06
  3314. sigma= .10D-02 eFermi= -0.48786 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3315. d=40,ls=0.0,diis 706 -1355.6142109853 2.26D+01 1.74D+00 3.11D+05 244.8
  3316. Grid integrated density: 192.133616459683
  3317. Requested integration accuracy: 0.10E-06
  3318. sigma= .10D-02 eFermi= -0.49576 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3319. d=40,ls=0.0,diis 707 -1341.0962764762 1.45D+01 1.69D+00 3.12D+05 245.2
  3320. Grid integrated density: 192.592972261166
  3321. Requested integration accuracy: 0.10E-06
  3322. sigma= .10D-02 eFermi= -0.71479 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3323. d=40,ls=0.0,diis 708 -1342.2894052552 -1.19D+00 1.73D+00 3.11D+05 245.5
  3324. Grid integrated density: 192.356715687228
  3325. Requested integration accuracy: 0.10E-06
  3326. sigma= .10D-02 eFermi= -0.48058 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3327. d=40,ls=0.0,diis 709 -1327.9374067904 1.44D+01 1.92D+00 2.99D+05 245.9
  3328. Grid integrated density: 192.215775370279
  3329. Requested integration accuracy: 0.10E-06
  3330. sigma= .10D-02 eFermi= -0.43293 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3331. d=40,ls=0.0,diis 710 -1325.6438415941 2.29D+00 1.68D+00 3.03D+05 246.2
  3332. Grid integrated density: 192.680996662539
  3333. Requested integration accuracy: 0.10E-06
  3334. sigma= .10D-02 eFermi= -0.38271 T*S= -5.64E-15 nel(1)= 190.00 nel(
  3335. d=40,ls=0.0,diis 711 -1318.0113348787 7.63D+00 1.83D+00 3.01D+05 246.6
  3336. Grid integrated density: 192.317158404635
  3337. Requested integration accuracy: 0.10E-06
  3338. sigma= .10D-02 eFermi= -0.35807 T*S= -5.57E-23 nel(1)= 190.00 nel(
  3339. d=40,ls=0.0,diis 712 -1333.3463082950 -1.53D+01 2.10D+00 3.18D+05 246.9
  3340. Grid integrated density: 192.115660825565
  3341. Requested integration accuracy: 0.10E-06
  3342. sigma= .10D-02 eFermi= -0.39445 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3343. d=40,ls=0.0,diis 713 -1345.7891841120 -1.24D+01 1.49D+00 3.16D+05 247.2
  3344. Grid integrated density: 191.999331645688
  3345. Requested integration accuracy: 0.10E-06
  3346. sigma= .10D-02 eFermi= -0.34189 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3347. d=40,ls=0.0,diis 714 -1315.1557563148 3.06D+01 1.88D+00 3.13D+05 247.6
  3348. Grid integrated density: 192.444657450583
  3349. Requested integration accuracy: 0.10E-06
  3350. sigma= .10D-02 eFermi= -0.55058 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3351. d=40,ls=0.0,diis 715 -1321.9518405053 -6.80D+00 2.09D+00 2.70D+05 247.9
  3352. Grid integrated density: 192.818151674415
  3353. Requested integration accuracy: 0.10E-06
  3354. sigma= .10D-02 eFermi= -0.42658 T*S= -1.38E-17 nel(1)= 190.00 nel(
  3355. d=40,ls=0.0,diis 716 -1358.2202539424 -3.63D+01 1.28D+00 2.79D+05 248.2
  3356. Grid integrated density: 192.684298944791
  3357. Requested integration accuracy: 0.10E-06
  3358. sigma= .10D-02 eFermi= -0.44487 T*S= -3.67E-14 nel(1)= 190.00 nel(
  3359. d=40,ls=0.0,diis 717 -1346.2052332594 1.20D+01 1.95D+00 3.10D+05 248.6
  3360. Grid integrated density: 192.130938652243
  3361. Requested integration accuracy: 0.10E-06
  3362. sigma= .10D-02 eFermi= -0.43787 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3363. d=40,ls=0.0,diis 718 -1324.2339463950 2.20D+01 1.81D+00 3.16D+05 248.9
  3364. Grid integrated density: 191.405691426242
  3365. Requested integration accuracy: 0.10E-06
  3366. sigma= .10D-02 eFermi= -0.60615 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3367. d=40,ls=0.0,diis 719 -1288.2561172878 3.60D+01 1.76D+00 3.07D+05 249.3
  3368. Grid integrated density: 193.127153621211
  3369. Requested integration accuracy: 0.10E-06
  3370. sigma= .10D-02 eFermi= -0.40469 T*S= -7.43E-12 nel(1)= 190.00 nel(
  3371. d=40,ls=0.0,diis 720 -1302.0353457896 -1.38D+01 1.96D+00 2.86D+05 249.6
  3372. Grid integrated density: 193.358903826471
  3373. Requested integration accuracy: 0.10E-06
  3374. sigma= .10D-02 eFermi= -0.39559 T*S= -2.03E-09 nel(1)= 190.00 nel(
  3375. d=40,ls=0.0,diis 721 -1352.4379655233 -5.04D+01 1.38D+00 2.98D+05 250.0
  3376. Grid integrated density: 192.611143638673
  3377. Requested integration accuracy: 0.10E-06
  3378. sigma= .10D-02 eFermi= -0.45068 T*S= -1.22E-22 nel(1)= 190.00 nel(
  3379. d=40,ls=0.0,diis 722 -1366.0703614091 -1.36D+01 2.16D+00 3.22D+05 250.3
  3380. Grid integrated density: 191.890793545514
  3381. Requested integration accuracy: 0.10E-06
  3382. sigma= .10D-02 eFermi= -0.40226 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3383. d=40,ls=0.0,diis 723 -1342.8406027620 2.32D+01 2.02D+00 3.22D+05 250.6
  3384. Grid integrated density: 192.194059442829
  3385. Requested integration accuracy: 0.10E-06
  3386. sigma= .10D-02 eFermi= -0.39561 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3387. d=40,ls=0.0,diis 724 -1315.1946937423 2.76D+01 1.55D+00 3.09D+05 251.0
  3388. Grid integrated density: 192.701405206400
  3389. Requested integration accuracy: 0.10E-06
  3390. sigma= .10D-02 eFermi= -0.48320 T*S= -9.31E-24 nel(1)= 190.00 nel(
  3391. d=40,ls=0.0,diis 725 -1322.9461335661 -7.75D+00 2.27D+00 3.05D+05 251.3
  3392. Grid integrated density: 193.331582802733
  3393. Requested integration accuracy: 0.10E-06
  3394. sigma= .10D-02 eFermi= -0.43789 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3395. d=40,ls=0.0,diis 726 -1300.1341104466 2.28D+01 1.47D+00 2.86D+05 251.7
  3396. Grid integrated density: 192.389357384152
  3397. Requested integration accuracy: 0.10E-06
  3398. sigma= .10D-02 eFermi= -0.41338 T*S= -2.49E-16 nel(1)= 190.00 nel(
  3399. d=40,ls=0.0,diis 727 -1368.9270364110 -6.88D+01 1.93D+00 3.03D+05 252.0
  3400. Grid integrated density: 191.775893709773
  3401. Requested integration accuracy: 0.10E-06
  3402. sigma= .10D-02 eFermi= -0.26670 T*S= -2.11E-14 nel(1)= 190.00 nel(
  3403. d=40,ls=0.0,diis 728 -1354.3714797964 1.46D+01 1.67D+00 3.28D+05 252.4
  3404. Grid integrated density: 192.159654481821
  3405. Requested integration accuracy: 0.10E-06
  3406. sigma= .10D-02 eFermi= -0.35931 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3407. d=40,ls=0.0,diis 729 -1335.0424678992 1.93D+01 1.89D+00 3.14D+05 252.7
  3408. Grid integrated density: 193.326913387503
  3409. Requested integration accuracy: 0.10E-06
  3410. sigma= .10D-02 eFermi= -0.33661 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3411. d=40,ls=0.0,diis 730 -1307.7305056450 2.73D+01 1.97D+00 2.94D+05 253.1
  3412. Grid integrated density: 193.374291708197
  3413. Requested integration accuracy: 0.10E-06
  3414. sigma= .10D-02 eFermi= -0.41963 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3415. d=40,ls=0.0,diis 731 -1350.0716348735 -4.23D+01 1.47D+00 3.00D+05 253.4
  3416. Grid integrated density: 192.099251003581
  3417. Requested integration accuracy: 0.10E-06
  3418. sigma= .10D-02 eFermi= -0.29893 T*S= -2.00E-17 nel(1)= 190.00 nel(
  3419. d=40,ls=0.0,diis 732 -1341.4349217506 8.64D+00 1.77D+00 3.14D+05 253.8
  3420. Grid integrated density: 191.743134237631
  3421. Requested integration accuracy: 0.10E-06
  3422. sigma= .10D-02 eFermi= -0.29827 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3423. d=40,ls=0.0,diis 733 -1301.0222823309 4.04D+01 1.77D+00 3.22D+05 254.1
  3424. Grid integrated density: 192.068396919353
  3425. Requested integration accuracy: 0.10E-06
  3426. sigma= .10D-02 eFermi= -0.35579 T*S= -6.43E-14 nel(1)= 190.00 nel(
  3427. d=40,ls=0.0,diis 734 -1307.0289043927 -6.01D+00 1.86D+00 3.13D+05 254.5
  3428. Grid integrated density: 192.549366863820
  3429. Requested integration accuracy: 0.10E-06
  3430. sigma= .10D-02 eFermi= -0.31092 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3431. d=40,ls=0.0,diis 735 -1307.4560023581 -4.27D-01 1.95D+00 3.04D+05 254.8
  3432. Grid integrated density: 192.718964145865
  3433. Requested integration accuracy: 0.10E-06
  3434. sigma= .10D-02 eFermi= -0.26220 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3435. d=40,ls=0.0,diis 736 -1340.1616723032 -3.27D+01 1.79D+00 3.04D+05 255.2
  3436. Grid integrated density: 191.788710242277
  3437. Requested integration accuracy: 0.10E-06
  3438. sigma= .10D-02 eFermi= -0.36923 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3439. d=40,ls=0.0,diis 737 -1360.6251922756 -2.05D+01 1.93D+00 3.09D+05 255.5
  3440. Grid integrated density: 192.163423226160
  3441. Requested integration accuracy: 0.10E-06
  3442. sigma= .10D-02 eFermi= -0.26961 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3443. d=40,ls=0.0,diis 738 -1313.1623796407 4.75D+01 1.77D+00 3.09D+05 255.9
  3444. Grid integrated density: 192.724718404443
  3445. Requested integration accuracy: 0.10E-06
  3446. sigma= .10D-02 eFermi= -0.22559 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3447. d=40,ls=0.0,diis 739 -1331.5533397224 -1.84D+01 2.11D+00 3.07D+05 256.2
  3448. Grid integrated density: 192.879083495705
  3449. Requested integration accuracy: 0.10E-06
  3450. sigma= .10D-02 eFermi= -0.26228 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3451. d=40,ls=0.0,diis 740 -1345.5606090839 -1.40D+01 1.61D+00 3.03D+05 256.6
  3452. Grid integrated density: 192.886912306993
  3453. Requested integration accuracy: 0.10E-06
  3454. sigma= .10D-02 eFermi= -0.33948 T*S= -1.24E-12 nel(1)= 190.00 nel(
  3455. d=40,ls=0.0,diis 741 -1345.0541878929 5.06D-01 2.11D+00 2.87D+05 256.9
  3456. Grid integrated density: 192.080570031103
  3457. Requested integration accuracy: 0.10E-06
  3458. sigma= .10D-02 eFermi= -0.30577 T*S= -3.32E-17 nel(1)= 190.00 nel(
  3459. d=40,ls=0.0,diis 742 -1360.2995412766 -1.52D+01 1.63D+00 2.95D+05 257.3
  3460. Grid integrated density: 192.238267398416
  3461. Requested integration accuracy: 0.10E-06
  3462. sigma= .10D-02 eFermi= -0.30938 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3463. d=40,ls=0.0,diis 743 -1358.9285939466 1.37D+00 1.79D+00 3.09D+05 257.6
  3464. Grid integrated density: 192.921973281880
  3465. Requested integration accuracy: 0.10E-06
  3466. sigma= .10D-02 eFermi= -0.35509 T*S= -5.70E-05 nel(1)= 190.00 nel(
  3467. d=40,ls=0.0,diis 744 -1352.6263083574 6.30D+00 1.49D+00 3.12D+05 258.0
  3468. Grid integrated density: 193.108447595925
  3469. Requested integration accuracy: 0.10E-06
  3470. sigma= .10D-02 eFermi= -0.35194 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3471. d=40,ls=0.0,diis 745 -1334.3017394910 1.83D+01 1.66D+00 3.14D+05 258.3
  3472. Grid integrated density: 192.808201607998
  3473. Requested integration accuracy: 0.10E-06
  3474. sigma= .10D-02 eFermi= -0.36716 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3475. d=40,ls=0.0,diis 746 -1309.8038695782 2.45D+01 2.28D+00 3.18D+05 258.7
  3476. Grid integrated density: 192.709984235045
  3477. Requested integration accuracy: 0.10E-06
  3478. sigma= .10D-02 eFermi= -0.37098 T*S= -5.22E-06 nel(1)= 190.00 nel(
  3479. d=40,ls=0.0,diis 747 -1301.1638728716 8.64D+00 1.91D+00 3.01D+05 259.0
  3480. Grid integrated density: 192.796520797394
  3481. Requested integration accuracy: 0.10E-06
  3482. sigma= .10D-02 eFermi= -0.36168 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3483. d=40,ls=0.0,diis 748 -1336.2387690816 -3.51D+01 2.14D+00 3.03D+05 259.4
  3484. Grid integrated density: 193.253826519432
  3485. Requested integration accuracy: 0.10E-06
  3486. sigma= .10D-02 eFermi= -0.31063 T*S= -1.90E-16 nel(1)= 190.00 nel(
  3487. d=40,ls=0.0,diis 749 -1350.5233092165 -1.43D+01 1.38D+00 3.08D+05 259.7
  3488. Grid integrated density: 192.833192971041
  3489. Requested integration accuracy: 0.10E-06
  3490. sigma= .10D-02 eFermi= -0.34687 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3491. d=40,ls=0.0,diis 750 -1353.2638008442 -2.74D+00 1.83D+00 3.17D+05 260.0
  3492. Grid integrated density: 192.193524517999
  3493. Requested integration accuracy: 0.10E-06
  3494. sigma= .10D-02 eFermi= -0.33650 T*S= -1.24E-12 nel(1)= 190.00 nel(
  3495. d=40,ls=0.0,diis 751 -1341.4071937950 1.19D+01 2.11D+00 2.93D+05 260.4
  3496. Grid integrated density: 192.523883289143
  3497. Requested integration accuracy: 0.10E-06
  3498. sigma= .10D-02 eFermi= -0.32545 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3499. d=40,ls=0.0,diis 752 -1354.1657559682 -1.28D+01 1.80D+00 3.01D+05 260.7
  3500. Grid integrated density: 193.264787974542
  3501. Requested integration accuracy: 0.10E-06
  3502. sigma= .10D-02 eFermi= -0.25162 T*S= -9.01E-05 nel(1)= 190.00 nel(
  3503. d=40,ls=0.0,diis 753 -1346.5749790953 7.59D+00 1.75D+00 2.99D+05 261.0
  3504. Grid integrated density: 192.549104087133
  3505. Requested integration accuracy: 0.10E-06
  3506. sigma= .10D-02 eFermi= -0.24700 T*S= -9.03E-14 nel(1)= 190.00 nel(
  3507. d=40,ls=0.0,diis 754 -1376.2248194157 -2.96D+01 1.38D+00 3.13D+05 261.4
  3508. Grid integrated density: 192.333822177687
  3509. Requested integration accuracy: 0.10E-06
  3510. sigma= .10D-02 eFermi= -0.27331 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3511. d=40,ls=0.0,diis 755 -1344.8343628582 3.14D+01 1.94D+00 3.26D+05 261.7
  3512. Grid integrated density: 192.978686290489
  3513. Requested integration accuracy: 0.10E-06
  3514. sigma= .10D-02 eFermi= -0.31815 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3515. d=40,ls=0.0,diis 756 -1309.2429866000 3.56D+01 1.47D+00 2.97D+05 262.1
  3516. Grid integrated density: 193.487523631339
  3517. Requested integration accuracy: 0.10E-06
  3518. sigma= .10D-02 eFermi= -0.20544 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3519. d=40,ls=0.0,diis 757 -1338.6158138707 -2.94D+01 1.97D+00 2.96D+05 262.4
  3520. Grid integrated density: 193.358949859014
  3521. Requested integration accuracy: 0.10E-06
  3522. sigma= .10D-02 eFermi= -0.29250 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3523. d=40,ls=0.0,diis 758 -1382.9326311609 -4.43D+01 1.35D+00 2.80D+05 262.8
  3524. Grid integrated density: 192.016490321119
  3525. Requested integration accuracy: 0.10E-06
  3526. sigma= .10D-02 eFermi= -0.32738 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3527. d=40,ls=0.0,diis 759 -1382.2600020072 6.73D-01 1.51D+00 3.09D+05 263.1
  3528. Grid integrated density: 191.964793597038
  3529. Requested integration accuracy: 0.10E-06
  3530. sigma= .10D-02 eFermi= -0.24187 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3531. d=40,ls=0.0,diis 760 -1317.0978829965 6.52D+01 1.73D+00 3.18D+05 263.5
  3532. Grid integrated density: 192.246163638931
  3533. Requested integration accuracy: 0.10E-06
  3534. sigma= .10D-02 eFermi= -0.34845 T*S= -7.86E-19 nel(1)= 190.00 nel(
  3535. d=40,ls=0.0,diis 761 -1312.4196002734 4.68D+00 1.71D+00 3.06D+05 263.8
  3536. Grid integrated density: 192.871354063209
  3537. Requested integration accuracy: 0.10E-06
  3538. sigma= .10D-02 eFermi= -0.29649 T*S= -1.89E-21 nel(1)= 190.00 nel(
  3539. d=40,ls=0.0,diis 762 -1304.1772036003 8.24D+00 1.49D+00 2.96D+05 264.2
  3540. Grid integrated density: 192.454871812642
  3541. Requested integration accuracy: 0.10E-06
  3542. sigma= .10D-02 eFermi= -0.29722 T*S= -2.76E-19 nel(1)= 190.00 nel(
  3543. d=40,ls=0.0,diis 763 -1348.5581801005 -4.44D+01 2.02D+00 3.03D+05 264.5
  3544. Grid integrated density: 191.661688312511
  3545. Requested integration accuracy: 0.10E-06
  3546. sigma= .10D-02 eFermi= -0.24893 T*S= -7.29E-19 nel(1)= 190.00 nel(
  3547. d=40,ls=0.0,diis 764 -1344.5844694883 3.97D+00 1.26D+00 3.09D+05 264.8
  3548. Grid integrated density: 191.934028224774
  3549. Requested integration accuracy: 0.10E-06
  3550. sigma= .10D-02 eFermi= -0.29708 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3551. d=40,ls=0.0,diis 765 -1341.4977446169 3.09D+00 1.90D+00 3.10D+05 265.2
  3552. Grid integrated density: 192.865255588695
  3553. Requested integration accuracy: 0.10E-06
  3554. sigma= .10D-02 eFermi= -0.14894 T*S= -1.66E-08 nel(1)= 190.00 nel(
  3555. d=40,ls=0.0,diis 766 -1315.0417027016 2.65D+01 2.02D+00 3.10D+05 265.5
  3556. Grid integrated density: 192.753447682864
  3557. Requested integration accuracy: 0.10E-06
  3558. sigma= .10D-02 eFermi= -0.24243 T*S= -6.17E-16 nel(1)= 190.00 nel(
  3559. d=40,ls=0.0,diis 767 -1344.1485270528 -2.91D+01 1.40D+00 2.90D+05 265.9
  3560. Grid integrated density: 192.161029641258
  3561. Requested integration accuracy: 0.10E-06
  3562. sigma= .10D-02 eFermi= -0.47183 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3563. d=40,ls=0.0,diis 768 -1342.0477372214 2.10D+00 2.15D+00 2.97D+05 266.2
  3564. Grid integrated density: 191.449149198256
  3565. Requested integration accuracy: 0.10E-06
  3566. sigma= .10D-02 eFermi= -0.48924 T*S= -1.05E-13 nel(1)= 190.00 nel(
  3567. d=40,ls=0.0,diis 769 -1350.1596465343 -8.11D+00 1.74D+00 3.00D+05 266.6
  3568. Grid integrated density: 192.460882935021
  3569. Requested integration accuracy: 0.10E-06
  3570. sigma= .10D-02 eFermi= -0.41509 T*S= -6.92E-10 nel(1)= 190.00 nel(
  3571. d=40,ls=0.0,diis 770 -1339.5169515029 1.06D+01 2.13D+00 3.08D+05 266.9
  3572. Grid integrated density: 193.529736502005
  3573. Requested integration accuracy: 0.10E-06
  3574. sigma= .10D-02 eFermi= -0.38852 T*S= -1.56E-13 nel(1)= 190.00 nel(
  3575. d=40,ls=0.0,diis 771 -1349.4157552037 -9.90D+00 1.66D+00 2.98D+05 267.3
  3576. Grid integrated density: 192.438881232071
  3577. Requested integration accuracy: 0.10E-06
  3578. sigma= .10D-02 eFermi= -0.39181 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3579. d=40,ls=0.0,diis 772 -1368.9157122388 -1.95D+01 1.57D+00 3.12D+05 267.6
  3580. Grid integrated density: 192.080245550631
  3581. Requested integration accuracy: 0.10E-06
  3582. sigma= .10D-02 eFermi= -0.34216 T*S= -3.08E-14 nel(1)= 190.00 nel(
  3583. d=40,ls=0.0,diis 773 -1336.5547451651 3.24D+01 2.27D+00 3.06D+05 268.0
  3584. Grid integrated density: 192.352553962728
  3585. Requested integration accuracy: 0.10E-06
  3586. sigma= .10D-02 eFermi= -0.24514 T*S= -5.51E-19 nel(1)= 190.00 nel(
  3587. d=40,ls=0.0,diis 774 -1323.5435433793 1.30D+01 1.86D+00 2.82D+05 268.3
  3588. Grid integrated density: 193.880966521661
  3589. Requested integration accuracy: 0.10E-06
  3590. sigma= .10D-02 eFermi= -0.17190 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3591. d=40,ls=0.0,diis 775 -1344.2876747084 -2.07D+01 1.85D+00 2.88D+05 268.7
  3592. Grid integrated density: 193.590906690803
  3593. Requested integration accuracy: 0.10E-06
  3594. sigma= .10D-02 eFermi= -0.28564 T*S= -3.85E-12 nel(1)= 190.00 nel(
  3595. d=40,ls=0.0,diis 776 -1373.9534268896 -2.97D+01 1.54D+00 3.04D+05 269.0
  3596. Grid integrated density: 192.091302440017
  3597. Requested integration accuracy: 0.10E-06
  3598. sigma= .10D-02 eFermi= -0.24861 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3599. d=40,ls=0.0,diis 777 -1335.4888463593 3.85D+01 2.52D+00 3.24D+05 269.4
  3600. Grid integrated density: 191.412009585433
  3601. Requested integration accuracy: 0.10E-06
  3602. sigma= .10D-02 eFermi= -0.60221 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3603. d=40,ls=0.0,diis 778 -1164.3776695612 1.71D+02 2.18D+00 3.14D+05 269.7
  3604. Grid integrated density: 192.106811119319
  3605. Requested integration accuracy: 0.10E-06
  3606. sigma= .10D-02 eFermi= -0.47849 T*S= -1.89E-06 nel(1)= 190.00 nel(
  3607. d=40,ls=0.0,diis 779 -1283.4526587135 -1.19D+02 2.31D+00 2.91D+05 270.1
  3608. Grid integrated density: 192.881494859730
  3609. Requested integration accuracy: 0.10E-06
  3610. sigma= .10D-02 eFermi= -0.47605 T*S= -2.43E-06 nel(1)= 190.00 nel(
  3611. d=40,ls=0.0,diis 780 -1339.5839324721 -5.61D+01 1.44D+00 2.87D+05 270.4
  3612. Grid integrated density: 192.892599957537
  3613. Requested integration accuracy: 0.10E-06
  3614. sigma= .10D-02 eFermi= -0.50934 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3615. d=40,ls=0.0,diis 781 -1353.3800153456 -1.38D+01 1.74D+00 3.12D+05 270.8
  3616. Grid integrated density: 191.840886184774
  3617. Requested integration accuracy: 0.10E-06
  3618. sigma= .10D-02 eFermi= -0.41712 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3619. d=40,ls=0.0,diis 782 -1337.1467640390 1.62D+01 1.79D+00 3.16D+05 271.1
  3620. Grid integrated density: 191.611774737183
  3621. Requested integration accuracy: 0.10E-06
  3622. sigma= .10D-02 eFermi= -0.43403 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3623. d=40,ls=0.0,diis 783 -1308.8062322206 2.83D+01 1.80D+00 3.06D+05 271.5
  3624. Grid integrated density: 192.271561405077
  3625. Requested integration accuracy: 0.10E-06
  3626. sigma= .10D-02 eFermi= -0.72120 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3627. d=40,ls=0.0,diis 784 -1313.1869525603 -4.38D+00 2.20D+00 2.98D+05 271.8
  3628. Grid integrated density: 193.276652923629
  3629. Requested integration accuracy: 0.10E-06
  3630. sigma= .10D-02 eFermi= -0.60682 T*S= -5.53E-17 nel(1)= 190.00 nel(
  3631. d=40,ls=0.0,diis 785 -1310.6299176539 2.56D+00 1.79D+00 2.88D+05 272.2
  3632. Grid integrated density: 193.072424453116
  3633. Requested integration accuracy: 0.10E-06
  3634. sigma= .10D-02 eFermi= -0.40270 T*S= -2.56E-19 nel(1)= 190.00 nel(
  3635. d=40,ls=0.0,diis 786 -1351.8542332487 -4.12D+01 1.90D+00 3.14D+05 272.5
  3636. Grid integrated density: 192.000523767394
  3637. Requested integration accuracy: 0.10E-06
  3638. sigma= .10D-02 eFermi= -0.26181 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3639. d=40,ls=0.0,diis 787 -1352.3612436422 -5.07D-01 1.92D+00 3.26D+05 272.9
  3640. Grid integrated density: 191.533921948446
  3641. Requested integration accuracy: 0.10E-06
  3642. sigma= .10D-02 eFermi= -0.42585 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3643. d=40,ls=0.0,diis 788 -1342.3455398644 1.00D+01 1.82D+00 3.08D+05 273.2
  3644. Grid integrated density: 192.207801733701
  3645. Requested integration accuracy: 0.10E-06
  3646. sigma= .10D-02 eFermi= -0.32620 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3647. d=40,ls=0.0,diis 789 -1338.4479692039 3.90D+00 2.14D+00 3.01D+05 273.5
  3648. Grid integrated density: 192.778728375945
  3649. Requested integration accuracy: 0.10E-06
  3650. sigma= .10D-02 eFermi= -0.30579 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3651. d=40,ls=0.0,diis 790 -1346.2152197616 -7.77D+00 1.77D+00 2.82D+05 273.9
  3652. Grid integrated density: 192.328841398270
  3653. Requested integration accuracy: 0.10E-06
  3654. sigma= .10D-02 eFermi= -0.35566 T*S= -2.16E-17 nel(1)= 190.00 nel(
  3655. d=40,ls=0.0,diis 791 -1360.9898648950 -1.48D+01 1.74D+00 2.89D+05 274.2
  3656. Grid integrated density: 192.249629945776
  3657. Requested integration accuracy: 0.10E-06
  3658. sigma= .10D-02 eFermi= -0.36109 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3659. d=40,ls=0.0,diis 792 -1349.6652256758 1.13D+01 1.80D+00 3.06D+05 274.6
  3660. Grid integrated density: 192.775342080922
  3661. Requested integration accuracy: 0.10E-06
  3662. sigma= .10D-02 eFermi= -0.32589 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3663. d=40,ls=0.0,diis 793 -1336.7351385269 1.29D+01 1.98D+00 3.15D+05 274.9
  3664. Grid integrated density: 192.336729177553
  3665. Requested integration accuracy: 0.10E-06
  3666. sigma= .10D-02 eFermi= -0.41998 T*S= -4.04E-18 nel(1)= 190.00 nel(
  3667. d=40,ls=0.0,diis 794 -1349.5607631335 -1.28D+01 1.76D+00 3.08D+05 275.3
  3668. Grid integrated density: 192.744459744857
  3669. Requested integration accuracy: 0.10E-06
  3670. sigma= .10D-02 eFermi= -0.37555 T*S= -5.86E-18 nel(1)= 190.00 nel(
  3671. d=40,ls=0.0,diis 795 -1335.5047843978 1.41D+01 1.78D+00 3.01D+05 275.6
  3672. Grid integrated density: 192.169734792252
  3673. Requested integration accuracy: 0.10E-06
  3674. sigma= .10D-02 eFermi= -0.30984 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3675. d=40,ls=0.0,diis 796 -1346.9350510666 -1.14D+01 1.71D+00 2.94D+05 276.0
  3676. Grid integrated density: 192.224506567577
  3677. Requested integration accuracy: 0.10E-06
  3678. sigma= .10D-02 eFermi= -0.27925 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3679. d=40,ls=0.0,diis 797 -1356.3989273722 -9.46D+00 1.69D+00 3.04D+05 276.3
  3680. Grid integrated density: 192.828603549251
  3681. Requested integration accuracy: 0.10E-06
  3682. sigma= .10D-02 eFermi= -0.24673 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3683. d=40,ls=0.0,diis 798 -1356.5408273750 -1.42D-01 1.46D+00 3.05D+05 276.6
  3684. Grid integrated density: 191.921376880980
  3685. Requested integration accuracy: 0.10E-06
  3686. sigma= .10D-02 eFermi= -0.18651 T*S= -3.15E-14 nel(1)= 190.00 nel(
  3687. d=40,ls=0.0,diis 799 -1357.9437676157 -1.40D+00 1.62D+00 3.15D+05 277.0
  3688. Grid integrated density: 192.481489482852
  3689. Requested integration accuracy: 0.10E-06
  3690. sigma= .10D-02 eFermi= -0.16347 T*S= -8.23E-18 nel(1)= 190.00 nel(
  3691. d=40,ls=0.0,diis 800 -1336.3786812848 2.16D+01 1.83D+00 2.96D+05 277.3
  3692. Grid integrated density: 191.848648565081
  3693. Requested integration accuracy: 0.10E-06
  3694. sigma= .10D-02 eFermi= -0.29553 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3695. d=40,ls=0.0,diis 801 -1374.4625573010 -3.81D+01 1.62D+00 2.83D+05 277.6
  3696. Grid integrated density: 192.950363511506
  3697. Requested integration accuracy: 0.10E-06
  3698. sigma= .10D-02 eFermi= -0.25757 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3699. d=40,ls=0.0,diis 802 -1355.8649710918 1.86D+01 1.92D+00 3.03D+05 278.0
  3700. Grid integrated density: 192.840437203060
  3701. Requested integration accuracy: 0.10E-06
  3702. sigma= .10D-02 eFermi= -0.31875 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3703. d=40,ls=0.0,diis 803 -1356.4888302151 -6.24D-01 1.78D+00 3.04D+05 278.3
  3704. Grid integrated density: 191.650127668637
  3705. Requested integration accuracy: 0.10E-06
  3706. sigma= .10D-02 eFermi= -0.28829 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3707. d=40,ls=0.0,diis 804 -1361.7807201071 -5.29D+00 1.61D+00 3.09D+05 278.6
  3708. Grid integrated density: 192.356721989063
  3709. Requested integration accuracy: 0.10E-06
  3710. sigma= .10D-02 eFermi= -0.22752 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3711. d=40,ls=0.0,diis 805 -1348.8062578453 1.30D+01 1.67D+00 3.00D+05 278.9
  3712. Grid integrated density: 192.819551459352
  3713. Requested integration accuracy: 0.10E-06
  3714. sigma= .10D-02 eFermi= -0.26511 T*S= -3.50E-22 nel(1)= 190.00 nel(
  3715. d=40,ls=0.0,diis 806 -1356.9737646601 -8.17D+00 1.65D+00 2.75D+05 279.3
  3716. Grid integrated density: 193.453132521769
  3717. Requested integration accuracy: 0.10E-06
  3718. sigma= .10D-02 eFermi= -0.21735 T*S= -4.84E-16 nel(1)= 190.00 nel(
  3719. d=40,ls=0.0,diis 807 -1367.3914410872 -1.04D+01 1.41D+00 2.84D+05 279.6
  3720. Grid integrated density: 192.465098627082
  3721. Requested integration accuracy: 0.10E-06
  3722. sigma= .10D-02 eFermi= -0.22743 T*S= -7.51E-18 nel(1)= 190.00 nel(
  3723. d=40,ls=0.0,diis 808 -1375.0230796236 -7.63D+00 2.29D+00 3.14D+05 279.9
  3724. Grid integrated density: 191.597283462211
  3725. Requested integration accuracy: 0.10E-06
  3726. sigma= .10D-02 eFermi= -0.25306 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3727. d=40,ls=0.0,diis 809 -1346.4504335682 2.86D+01 1.92D+00 3.26D+05 280.3
  3728. Grid integrated density: 192.105408636368
  3729. Requested integration accuracy: 0.10E-06
  3730. sigma= .10D-02 eFermi= -0.28239 T*S= -7.89E-19 nel(1)= 190.00 nel(
  3731. d=40,ls=0.0,diis 810 -1321.7540244920 2.47D+01 2.32D+00 3.09D+05 280.6
  3732. Grid integrated density: 193.654904342860
  3733. Requested integration accuracy: 0.10E-06
  3734. sigma= .10D-02 eFermi= -0.08555 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3735. d=40,ls=0.0,diis 811 -1345.6010500952 -2.38D+01 1.90D+00 3.01D+05 280.9
  3736. Grid integrated density: 193.403542193474
  3737. Requested integration accuracy: 0.10E-06
  3738. sigma= .10D-02 eFermi= -0.20405 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3739. d=40,ls=0.0,diis 812 -1370.8971817034 -2.53D+01 1.42D+00 2.88D+05 281.3
  3740. Grid integrated density: 191.987356497130
  3741. Requested integration accuracy: 0.10E-06
  3742. sigma= .10D-02 eFermi= -0.19424 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3743. d=40,ls=0.0,diis 813 -1376.5913189415 -5.69D+00 1.83D+00 3.12D+05 281.6
  3744. Grid integrated density: 191.045669740514
  3745. Requested integration accuracy: 0.10E-06
  3746. sigma= .10D-02 eFermi= -0.17923 T*S= -1.11E-19 nel(1)= 190.00 nel(
  3747. d=40,ls=0.0,diis 814 -1338.9666367130 3.76D+01 1.87D+00 3.10D+05 281.9
  3748. Grid integrated density: 192.192892040325
  3749. Requested integration accuracy: 0.10E-06
  3750. sigma= .10D-02 eFermi= -0.21324 T*S= -7.14E-10 nel(1)= 190.00 nel(
  3751. d=40,ls=0.0,diis 815 -1311.2587731745 2.77D+01 1.90D+00 2.97D+05 282.3
  3752. Grid integrated density: 193.636295757063
  3753. Requested integration accuracy: 0.10E-06
  3754. sigma= .10D-02 eFermi= -0.16611 T*S= -4.07E-05 nel(1)= 190.00 nel(
  3755. d=40,ls=0.0,diis 816 -1339.3517451695 -2.81D+01 1.95D+00 2.83D+05 282.6
  3756. Grid integrated density: 192.882324350223
  3757. Requested integration accuracy: 0.10E-06
  3758. sigma= .10D-02 eFermi= -0.29827 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3759. d=40,ls=0.0,diis 817 -1375.5055846490 -3.62D+01 1.55D+00 2.92D+05 282.9
  3760. Grid integrated density: 191.732385169117
  3761. Requested integration accuracy: 0.10E-06
  3762. sigma= .10D-02 eFermi= -0.25106 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3763. d=40,ls=0.0,diis 818 -1368.2492366449 7.26D+00 1.97D+00 3.23D+05 283.3
  3764. Grid integrated density: 191.648890585658
  3765. Requested integration accuracy: 0.10E-06
  3766. sigma= .10D-02 eFermi= -0.21670 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3767. d=40,ls=0.0,diis 819 -1336.8799946927 3.14D+01 1.63D+00 3.13D+05 283.6
  3768. Grid integrated density: 192.477815536734
  3769. Requested integration accuracy: 0.10E-06
  3770. sigma= .10D-02 eFermi= -0.28718 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3771. d=40,ls=0.0,diis 820 -1328.2058586331 8.67D+00 1.56D+00 3.08D+05 284.0
  3772. Grid integrated density: 193.293084912321
  3773. Requested integration accuracy: 0.10E-06
  3774. sigma= .10D-02 eFermi= -0.11007 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3775. d=40,ls=0.0,diis 821 -1350.3004284435 -2.21D+01 1.47D+00 2.85D+05 284.3
  3776. Grid integrated density: 192.225469465659
  3777. Requested integration accuracy: 0.10E-06
  3778. sigma= .10D-02 eFermi= -0.19226 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3779. d=40,ls=0.0,diis 822 -1389.1332570594 -3.88D+01 1.65D+00 2.96D+05 284.7
  3780. Grid integrated density: 191.598355060160
  3781. Requested integration accuracy: 0.10E-06
  3782. sigma= .10D-02 eFermi= -0.21151 T*S= -2.48E-14 nel(1)= 190.00 nel(
  3783. d=40,ls=0.0,diis 823 -1352.9578287395 3.62D+01 1.74D+00 3.06D+05 285.0
  3784. Grid integrated density: 191.525399781410
  3785. Requested integration accuracy: 0.10E-06
  3786. sigma= .10D-02 eFermi= -0.17302 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3787. d=40,ls=0.0,diis 824 -1327.2370613372 2.57D+01 1.95D+00 3.03D+05 285.3
  3788. Grid integrated density: 192.457883271109
  3789. Requested integration accuracy: 0.10E-06
  3790. sigma= .10D-02 eFermi= -0.18723 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3791. d=40,ls=0.0,diis 825 -1338.7264034219 -1.15D+01 1.43D+00 2.97D+05 285.7
  3792. Grid integrated density: 193.244944740579
  3793. Requested integration accuracy: 0.10E-06
  3794. sigma= .10D-02 eFermi= -0.16099 T*S= -7.00E-19 nel(1)= 190.00 nel(
  3795. d=40,ls=0.0,diis 826 -1342.4566670447 -3.73D+00 1.78D+00 2.94D+05 286.0
  3796. Grid integrated density: 192.307189916753
  3797. Requested integration accuracy: 0.10E-06
  3798. sigma= .10D-02 eFermi= -0.40283 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3799. d=40,ls=0.0,diis 827 -1356.4899835781 -1.40D+01 1.66D+00 2.88D+05 286.4
  3800. Grid integrated density: 192.140279325265
  3801. Requested integration accuracy: 0.10E-06
  3802. sigma= .10D-02 eFermi= -0.29755 T*S= -1.47E-08 nel(1)= 190.00 nel(
  3803. d=40,ls=0.0,diis 828 -1335.7175849588 2.08D+01 1.53D+00 2.96D+05 286.7
  3804. Grid integrated density: 192.840263298802
  3805. Requested integration accuracy: 0.10E-06
  3806. sigma= .10D-02 eFermi= -0.31972 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3807. d=40,ls=0.0,diis 829 -1338.8904402980 -3.17D+00 1.56D+00 3.04D+05 287.1
  3808. Grid integrated density: 193.186082804365
  3809. Requested integration accuracy: 0.10E-06
  3810. sigma= .10D-02 eFermi= -0.32779 T*S= -8.67E-11 nel(1)= 190.00 nel(
  3811. d=40,ls=0.0,diis 830 -1342.7498969964 -3.86D+00 1.58D+00 2.99D+05 287.4
  3812. Grid integrated density: 192.435280530931
  3813. Requested integration accuracy: 0.10E-06
  3814. sigma= .10D-02 eFermi= -0.57109 T*S= -1.38E-12 nel(1)= 190.00 nel(
  3815. d=40,ls=0.0,diis 831 -1334.2548233068 8.50D+00 2.10D+00 2.81D+05 287.7
  3816. Grid integrated density: 192.087829981849
  3817. Requested integration accuracy: 0.10E-06
  3818. sigma= .10D-02 eFermi= -0.39932 T*S= -7.08E-19 nel(1)= 190.00 nel(
  3819. d=40,ls=0.0,diis 832 -1338.5201509408 -4.27D+00 1.90D+00 2.85D+05 288.1
  3820. Grid integrated density: 191.986352421981
  3821. Requested integration accuracy: 0.10E-06
  3822. sigma= .10D-02 eFermi= -0.43846 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3823. d=40,ls=0.0,diis 833 -1358.1005101353 -1.96D+01 1.74D+00 3.01D+05 288.4
  3824. Grid integrated density: 192.991457145948
  3825. Requested integration accuracy: 0.10E-06
  3826. sigma= .10D-02 eFermi= -0.47650 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3827. d=40,ls=0.0,diis 834 -1351.4567664189 6.64D+00 1.63D+00 3.09D+05 288.8
  3828. Grid integrated density: 192.436935096749
  3829. Requested integration accuracy: 0.10E-06
  3830. sigma= .10D-02 eFermi= -0.41341 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3831. d=40,ls=0.0,diis 835 -1348.9992843960 2.46D+00 2.09D+00 3.13D+05 289.1
  3832. Grid integrated density: 192.100019060761
  3833. Requested integration accuracy: 0.10E-06
  3834. sigma= .10D-02 eFermi= -0.39380 T*S= -9.26E-19 nel(1)= 190.00 nel(
  3835. d=40,ls=0.0,diis 836 -1321.6393090454 2.74D+01 1.83D+00 3.09D+05 289.5
  3836. Grid integrated density: 191.950730364898
  3837. Requested integration accuracy: 0.10E-06
  3838. sigma= .10D-02 eFermi= -0.47589 T*S= -1.97E-20 nel(1)= 190.00 nel(
  3839. d=40,ls=0.0,diis 837 -1306.7201681341 1.49D+01 1.96D+00 2.99D+05 289.8
  3840. Grid integrated density: 193.163270074548
  3841. Requested integration accuracy: 0.10E-06
  3842. sigma= .10D-02 eFermi= -0.31223 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3843. d=40,ls=0.0,diis 838 -1322.6092001930 -1.59D+01 1.78D+00 2.97D+05 290.1
  3844. Grid integrated density: 193.087346968378
  3845. Requested integration accuracy: 0.10E-06
  3846. sigma= .10D-02 eFermi= -0.37888 T*S= -2.56E-18 nel(1)= 190.00 nel(
  3847. d=40,ls=0.0,diis 839 -1357.8706907725 -3.53D+01 1.44D+00 2.95D+05 290.5
  3848. Grid integrated density: 192.159325420259
  3849. Requested integration accuracy: 0.10E-06
  3850. sigma= .10D-02 eFermi= -0.31072 T*S= -4.11E-21 nel(1)= 190.00 nel(
  3851. d=40,ls=0.0,diis 840 -1355.8296427795 2.04D+00 1.94D+00 3.18D+05 290.8
  3852. Grid integrated density: 191.928340445984
  3853. Requested integration accuracy: 0.10E-06
  3854. sigma= .10D-02 eFermi= -0.43305 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3855. d=40,ls=0.0,diis 841 -1332.5164790276 2.33D+01 2.01D+00 3.19D+05 291.2
  3856. Grid integrated density: 192.729883939489
  3857. Requested integration accuracy: 0.10E-06
  3858. sigma= .10D-02 eFermi= -0.36659 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3859. d=40,ls=0.0,diis 842 -1280.6243822889 5.19D+01 1.94D+00 2.98D+05 291.5
  3860. Grid integrated density: 193.306028198371
  3861. Requested integration accuracy: 0.10E-06
  3862. sigma= .10D-02 eFermi= -0.29888 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3863. d=40,ls=0.0,diis 843 -1343.9603332520 -6.33D+01 2.13D+00 2.80D+05 291.9
  3864. Grid integrated density: 192.743879650098
  3865. Requested integration accuracy: 0.10E-06
  3866. sigma= .10D-02 eFermi= -0.21574 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3867. d=40,ls=0.0,diis 844 -1373.4259839884 -2.95D+01 1.89D+00 2.92D+05 292.2
  3868. Grid integrated density: 191.840393682920
  3869. Requested integration accuracy: 0.10E-06
  3870. sigma= .10D-02 eFermi= -0.28271 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3871. d=40,ls=0.0,diis 845 -1356.6041692374 1.68D+01 1.84D+00 3.15D+05 292.6
  3872. Grid integrated density: 191.635368292062
  3873. Requested integration accuracy: 0.10E-06
  3874. sigma= .10D-02 eFermi= -0.32265 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3875. d=40,ls=0.0,diis 846 -1337.2967099425 1.93D+01 1.79D+00 2.93D+05 292.9
  3876. Grid integrated density: 192.770477202055
  3877. Requested integration accuracy: 0.10E-06
  3878. sigma= .10D-02 eFermi= -0.27837 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3879. d=40,ls=0.0,diis 847 -1321.5781634770 1.57D+01 2.06D+00 2.93D+05 293.3
  3880. Grid integrated density: 193.192251877199
  3881. Requested integration accuracy: 0.10E-06
  3882. sigma= .10D-02 eFermi= -0.30935 T*S= -9.56E-14 nel(1)= 190.00 nel(
  3883. d=40,ls=0.0,diis 848 -1345.9200662779 -2.43D+01 1.72D+00 2.81D+05 293.6
  3884. Grid integrated density: 192.080841663240
  3885. Requested integration accuracy: 0.10E-06
  3886. sigma= .10D-02 eFermi= -0.28882 T*S= -8.47E-06 nel(1)= 190.00 nel(
  3887. d=40,ls=0.0,diis 849 -1377.5458209033 -3.16D+01 1.53D+00 3.02D+05 294.0
  3888. Grid integrated density: 191.521393201376
  3889. Requested integration accuracy: 0.10E-06
  3890. sigma= .10D-02 eFermi= -0.30633 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3891. d=40,ls=0.0,diis 850 -1346.0362210466 3.15D+01 1.78D+00 3.11D+05 294.3
  3892. Grid integrated density: 191.296480681869
  3893. Requested integration accuracy: 0.10E-06
  3894. sigma= .10D-02 eFermi= -0.28805 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3895. d=40,ls=0.0,diis 851 -1321.1469183005 2.49D+01 1.95D+00 3.04D+05 294.7
  3896. Grid integrated density: 192.981669207264
  3897. Requested integration accuracy: 0.10E-06
  3898. sigma= .10D-02 eFermi= -0.30215 T*S= -3.53E-08 nel(1)= 190.00 nel(
  3899. d=40,ls=0.0,diis 852 -1326.9621627433 -5.82D+00 1.69D+00 2.97D+05 295.0
  3900. Grid integrated density: 192.704228672343
  3901. Requested integration accuracy: 0.10E-06
  3902. sigma= .10D-02 eFermi= -0.36359 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3903. d=40,ls=0.0,diis 853 -1371.3536306101 -4.44D+01 1.83D+00 2.98D+05 295.4
  3904. Grid integrated density: 191.745014655579
  3905. Requested integration accuracy: 0.10E-06
  3906. sigma= .10D-02 eFermi= -0.39265 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3907. d=40,ls=0.0,diis 854 -1359.2908193174 1.21D+01 1.50D+00 3.09D+05 295.7
  3908. Grid integrated density: 191.703157364016
  3909. Requested integration accuracy: 0.10E-06
  3910. sigma= .10D-02 eFermi= -0.33824 T*S= -8.91E-16 nel(1)= 190.00 nel(
  3911. d=40,ls=0.0,diis 855 -1318.8178633203 4.05D+01 1.66D+00 3.06D+05 296.0
  3912. Grid integrated density: 192.690824110979
  3913. Requested integration accuracy: 0.10E-06
  3914. sigma= .10D-02 eFermi= -0.27882 T*S= -1.69E-12 nel(1)= 190.00 nel(
  3915. d=40,ls=0.0,diis 856 -1297.1156352927 2.17D+01 2.07D+00 2.97D+05 296.4
  3916. Grid integrated density: 192.989821448860
  3917. Requested integration accuracy: 0.10E-06
  3918. sigma= .10D-02 eFermi= -0.39413 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3919. d=40,ls=0.0,diis 857 -1339.0171008410 -4.19D+01 1.79D+00 2.75D+05 296.7
  3920. Grid integrated density: 192.649149228046
  3921. Requested integration accuracy: 0.10E-06
  3922. sigma= .10D-02 eFermi= -0.43938 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3923. d=40,ls=0.0,diis 858 -1371.8029467680 -3.28D+01 1.84D+00 2.93D+05 297.1
  3924. Grid integrated density: 191.705967275296
  3925. Requested integration accuracy: 0.10E-06
  3926. sigma= .10D-02 eFermi= -0.41490 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3927. d=40,ls=0.0,diis 859 -1345.4947234057 2.63D+01 1.82D+00 3.07D+05 297.5
  3928. Grid integrated density: 191.717934900310
  3929. Requested integration accuracy: 0.10E-06
  3930. sigma= .10D-02 eFermi= -0.44307 T*S= -3.19E-14 nel(1)= 190.00 nel(
  3931. d=40,ls=0.0,diis 860 -1313.3264878729 3.22D+01 1.91D+00 2.83D+05 297.8
  3932. Grid integrated density: 193.392373078087
  3933. Requested integration accuracy: 0.10E-06
  3934. sigma= .10D-02 eFermi= -0.39106 T*S= -5.56E-04 nel(1)= 190.00 nel(
  3935. d=40,ls=0.0,diis 861 -1328.2299521998 -1.49D+01 1.84D+00 2.89D+05 298.1
  3936. Grid integrated density: 192.553571929438
  3937. Requested integration accuracy: 0.10E-06
  3938. sigma= .10D-02 eFermi= -0.38671 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3939. d=40,ls=0.0,diis 862 -1358.9618901283 -3.07D+01 1.50D+00 3.02D+05 298.5
  3940. Grid integrated density: 191.967937392006
  3941. Requested integration accuracy: 0.10E-06
  3942. sigma= .10D-02 eFermi= -0.39004 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3943. d=40,ls=0.0,diis 863 -1338.5978960859 2.04D+01 2.13D+00 3.11D+05 298.9
  3944. Grid integrated density: 191.570283791442
  3945. Requested integration accuracy: 0.10E-06
  3946. sigma= .10D-02 eFermi= -0.39158 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3947. d=40,ls=0.0,diis 864 -1313.7632086275 2.48D+01 1.57D+00 2.90D+05 299.2
  3948. Grid integrated density: 192.476690181180
  3949. Requested integration accuracy: 0.10E-06
  3950. sigma= .10D-02 eFermi= -0.37143 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3951. d=40,ls=0.0,diis 865 -1334.4416801352 -2.07D+01 2.14D+00 2.83D+05 299.5
  3952. Grid integrated density: 193.386550003829
  3953. Requested integration accuracy: 0.10E-06
  3954. sigma= .10D-02 eFermi= -0.44218 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3955. d=40,ls=0.0,diis 866 -1362.4822030018 -2.80D+01 1.28D+00 2.94D+05 299.9
  3956. Grid integrated density: 192.205469396998
  3957. Requested integration accuracy: 0.10E-06
  3958. sigma= .10D-02 eFermi= -0.35127 T*S= -5.55E-08 nel(1)= 190.00 nel(
  3959. d=40,ls=0.0,diis 867 -1357.7564484296 4.73D+00 1.50D+00 3.15D+05 300.3
  3960. Grid integrated density: 191.135511532425
  3961. Requested integration accuracy: 0.10E-06
  3962. sigma= .10D-02 eFermi= -0.33654 T*S= -9.70E-19 nel(1)= 190.00 nel(
  3963. d=40,ls=0.0,diis 868 -1299.7783896351 5.80D+01 1.95D+00 3.14D+05 300.6
  3964. Grid integrated density: 191.265247466357
  3965. Requested integration accuracy: 0.10E-06
  3966. sigma= .10D-02 eFermi= -0.34080 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3967. d=40,ls=0.0,diis 869 -1310.2643839038 -1.05D+01 1.62D+00 3.02D+05 301.0
  3968. Grid integrated density: 193.084582667958
  3969. Requested integration accuracy: 0.10E-06
  3970. sigma= .10D-02 eFermi= -0.27023 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3971. d=40,ls=0.0,diis 870 -1327.2414144032 -1.70D+01 2.07D+00 2.86D+05 301.3
  3972. Grid integrated density: 193.676409749597
  3973. Requested integration accuracy: 0.10E-06
  3974. sigma= .10D-02 eFermi= -0.28908 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3975. d=40,ls=0.0,diis 871 -1367.8629606745 -4.06D+01 1.44D+00 3.01D+05 301.7
  3976. Grid integrated density: 192.391350157977
  3977. Requested integration accuracy: 0.10E-06
  3978. sigma= .10D-02 eFermi= -0.27283 T*S= -1.44E-16 nel(1)= 190.00 nel(
  3979. d=40,ls=0.0,diis 872 -1365.6696021691 2.19D+00 1.69D+00 3.10D+05 302.0
  3980. Grid integrated density: 191.263083694270
  3981. Requested integration accuracy: 0.10E-06
  3982. sigma= .10D-02 eFermi= -0.38526 T*S= -6.44E-13 nel(1)= 190.00 nel(
  3983. d=40,ls=0.0,diis 873 -1355.5377624553 1.01D+01 1.69D+00 3.29D+05 302.3
  3984. Grid integrated density: 191.748926244365
  3985. Requested integration accuracy: 0.10E-06
  3986. sigma= .10D-02 eFermi= -0.39401 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3987. d=40,ls=0.0,diis 874 -1305.3724456371 5.02D+01 1.98D+00 3.07D+05 302.7
  3988. Grid integrated density: 193.249200124567
  3989. Requested integration accuracy: 0.10E-06
  3990. sigma= .10D-02 eFermi= -0.29852 T*S= -2.53E-14 nel(1)= 190.00 nel(
  3991. d=40,ls=0.0,diis 875 -1319.7677698659 -1.44D+01 1.69D+00 2.77D+05 303.0
  3992. Grid integrated density: 193.033193643751
  3993. Requested integration accuracy: 0.10E-06
  3994. sigma= .10D-02 eFermi= -0.25664 T*S= 0.00E+00 nel(1)= 190.00 nel(
  3995. d=40,ls=0.0,diis 876 -1391.7522904794 -7.20D+01 1.71D+00 2.88D+05 303.3
  3996. Grid integrated density: 192.084650882688
  3997. Requested integration accuracy: 0.10E-06
  3998. sigma= .10D-02 eFermi= -0.21405 T*S= -1.33E-18 nel(1)= 190.00 nel(
  3999. d=40,ls=0.0,diis 877 -1380.1852726884 1.16D+01 1.85D+00 3.21D+05 303.7
  4000. Grid integrated density: 191.059800786979
  4001. Requested integration accuracy: 0.10E-06
  4002. sigma= .10D-02 eFermi= -0.31423 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4003. d=40,ls=0.0,diis 878 -1344.0969674773 3.61D+01 1.78D+00 3.26D+05 304.0
  4004. Grid integrated density: 192.635252886645
  4005. Requested integration accuracy: 0.10E-06
  4006. sigma= .10D-02 eFermi= -0.06240 T*S= -4.93E-04 nel(1)= 190.00 nel(
  4007. d=40,ls=0.0,diis 879 -1290.9745795630 5.31D+01 1.89D+00 2.95D+05 304.3
  4008. Grid integrated density: 193.633116063610
  4009. Requested integration accuracy: 0.10E-06
  4010. sigma= .10D-02 eFermi= -0.12094 T*S= -1.00E-09 nel(1)= 190.00 nel(
  4011. d=40,ls=0.0,diis 880 -1344.5218451242 -5.35D+01 1.96D+00 2.67D+05 304.7
  4012. Grid integrated density: 192.630694017603
  4013. Requested integration accuracy: 0.10E-06
  4014. sigma= .10D-02 eFermi= -0.29491 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4015. d=40,ls=0.0,diis 881 -1354.6480712277 -1.01D+01 1.56D+00 2.65D+05 305.0
  4016. Grid integrated density: 191.733926658074
  4017. Requested integration accuracy: 0.10E-06
  4018. sigma= .10D-02 eFermi= -0.44360 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4019. d=40,ls=0.0,diis 882 -1357.3050496844 -2.66D+00 2.04D+00 3.09D+05 305.4
  4020. Grid integrated density: 192.005819944526
  4021. Requested integration accuracy: 0.10E-06
  4022. sigma= .10D-02 eFermi= -0.42148 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4023. d=40,ls=0.0,diis 883 -1270.9862896597 8.63D+01 1.93D+00 3.12D+05 305.8
  4024. Grid integrated density: 192.918522804903
  4025. Requested integration accuracy: 0.10E-06
  4026. sigma= .10D-02 eFermi= -0.43587 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4027. d=40,ls=0.0,diis 884 -1257.9366958993 1.30D+01 1.86D+00 2.99D+05 306.1
  4028. Grid integrated density: 193.364903198505
  4029. Requested integration accuracy: 0.10E-06
  4030. sigma= .10D-02 eFermi= -0.39175 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4031. d=40,ls=0.0,diis 885 -1302.8549403872 -4.49D+01 1.73D+00 2.85D+05 306.4
  4032. Grid integrated density: 192.369167535085
  4033. Requested integration accuracy: 0.10E-06
  4034. sigma= .10D-02 eFermi= -0.44038 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4035. d=40,ls=0.0,diis 886 -1320.9402517845 -1.81D+01 1.18D+00 2.95D+05 306.8
  4036. Grid integrated density: 191.349321049000
  4037. Requested integration accuracy: 0.10E-06
  4038. sigma= .10D-02 eFermi= -0.40526 T*S= -3.44E-20 nel(1)= 190.00 nel(
  4039. d=40,ls=0.0,diis 887 -1293.4604263987 2.75D+01 1.80D+00 3.24D+05 307.1
  4040. Grid integrated density: 191.958591468197
  4041. Requested integration accuracy: 0.10E-06
  4042. sigma= .10D-02 eFermi= -0.47074 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4043. d=40,ls=0.0,diis 888 -1247.0101131713 4.65D+01 1.85D+00 3.01D+05 307.5
  4044. Grid integrated density: 192.810393285482
  4045. Requested integration accuracy: 0.10E-06
  4046. sigma= .10D-02 eFermi= -0.44196 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4047. d=40,ls=0.0,diis 889 -1244.9492426438 2.06D+00 1.82D+00 2.98D+05 307.8
  4048. Grid integrated density: 193.088721054911
  4049. Requested integration accuracy: 0.10E-06
  4050. sigma= .10D-02 eFermi= -0.45500 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4051. d=40,ls=0.0,diis 890 -1266.5288831540 -2.16D+01 1.83D+00 2.98D+05 308.2
  4052. Grid integrated density: 192.586908195875
  4053. Requested integration accuracy: 0.10E-06
  4054. sigma= .10D-02 eFermi= -0.51106 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4055. d=40,ls=0.0,diis 891 -1294.9389690850 -2.84D+01 1.80D+00 3.05D+05 308.6
  4056. Grid integrated density: 192.363366619703
  4057. Requested integration accuracy: 0.10E-06
  4058. sigma= .10D-02 eFermi= -0.57382 T*S= -7.54E-06 nel(1)= 190.00 nel(
  4059. d=40,ls=0.0,diis 892 -1282.5986983527 1.23D+01 1.96D+00 3.15D+05 308.9
  4060. Grid integrated density: 192.128199026334
  4061. Requested integration accuracy: 0.10E-06
  4062. sigma= .10D-02 eFermi= -0.58325 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4063. d=40,ls=0.0,diis 893 -1178.4038243045 1.04D+02 1.93D+00 3.20D+05 309.3
  4064. Grid integrated density: 192.259888530701
  4065. Requested integration accuracy: 0.10E-06
  4066. sigma= .10D-02 eFermi= -0.60258 T*S= -2.64E-21 nel(1)= 190.00 nel(
  4067. d=40,ls=0.0,diis 894 -1091.3102531524 8.71D+01 1.81D+00 3.06D+05 309.6
  4068. Grid integrated density: 192.233104589190
  4069. Requested integration accuracy: 0.10E-06
  4070. sigma= .10D-02 eFermi= -0.57788 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4071. d=40,ls=0.0,diis 895 -1223.1363758492 -1.32D+02 1.86D+00 3.03D+05 310.0
  4072. Grid integrated density: 192.187867011965
  4073. Requested integration accuracy: 0.10E-06
  4074. sigma= .10D-02 eFermi= -0.55306 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4075. d=40,ls=0.0,diis 896 -1288.2708460417 -6.51D+01 1.94D+00 3.03D+05 310.3
  4076. Grid integrated density: 192.949191163771
  4077. Requested integration accuracy: 0.10E-06
  4078. sigma= .10D-02 eFermi= -0.44231 T*S= -2.10E-05 nel(1)= 190.00 nel(
  4079. d=40,ls=0.0,diis 897 -1333.7080637120 -4.54D+01 1.86D+00 3.02D+05 310.6
  4080. Grid integrated density: 192.277448225707
  4081. Requested integration accuracy: 0.10E-06
  4082. sigma= .10D-02 eFermi= -0.42507 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4083. d=40,ls=0.0,diis 898 -1318.5053498743 1.52D+01 1.75D+00 3.21D+05 311.0
  4084. Grid integrated density: 191.954160212484
  4085. Requested integration accuracy: 0.10E-06
  4086. sigma= .10D-02 eFermi= -0.48748 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4087. d=40,ls=0.0,diis 899 -1279.1745139147 3.93D+01 2.04D+00 3.18D+05 311.3
  4088. Grid integrated density: 192.261970883738
  4089. Requested integration accuracy: 0.10E-06
  4090. sigma= .10D-02 eFermi= -0.49260 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4091. d=40,ls=0.0,diis 900 -1285.8456797946 -6.67D+00 1.93D+00 2.98D+05 311.7
  4092. Grid integrated density: 193.337287085476
  4093. Requested integration accuracy: 0.10E-06
  4094. sigma= .10D-02 eFermi= -0.34583 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4095. d=40,ls=0.0,diis 901 -1313.3018338046 -2.75D+01 1.88D+00 2.64D+05 312.0
  4096. Grid integrated density: 192.953966211419
  4097. Requested integration accuracy: 0.10E-06
  4098. sigma= .10D-02 eFermi= -0.42927 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4099. d=40,ls=0.0,diis 902 -1355.6034877337 -4.23D+01 1.75D+00 2.82D+05 312.4
  4100. Grid integrated density: 191.954163461349
  4101. Requested integration accuracy: 0.10E-06
  4102. sigma= .10D-02 eFermi= -0.59264 T*S= -1.96E-20 nel(1)= 190.00 nel(
  4103. d=40,ls=0.0,diis 903 -1362.3739693507 -6.77D+00 2.12D+00 3.11D+05 312.7
  4104. Grid integrated density: 191.742801562824
  4105. Requested integration accuracy: 0.10E-06
  4106. sigma= .10D-02 eFermi= -0.33439 T*S= -2.34E-12 nel(1)= 190.00 nel(
  4107. d=40,ls=0.0,diis 904 -1332.4505779472 2.99D+01 1.65D+00 3.18D+05 313.1
  4108. Grid integrated density: 192.009902054209
  4109. Requested integration accuracy: 0.10E-06
  4110. sigma= .10D-02 eFermi= -0.33025 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4111. d=40,ls=0.0,diis 905 -1304.8776533159 2.76D+01 1.79D+00 3.11D+05 313.4
  4112. Grid integrated density: 193.217981095857
  4113. Requested integration accuracy: 0.10E-06
  4114. sigma= .10D-02 eFermi= -0.32360 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4115. d=40,ls=0.0,diis 906 -1294.9717946271 9.91D+00 2.16D+00 2.82D+05 313.8
  4116. Grid integrated density: 192.852578525216
  4117. Requested integration accuracy: 0.10E-06
  4118. sigma= .10D-02 eFermi= -0.27864 T*S= -2.43E-12 nel(1)= 190.00 nel(
  4119. d=40,ls=0.0,diis 907 -1364.0674521579 -6.91D+01 1.85D+00 2.94D+05 314.1
  4120. Grid integrated density: 192.166855575376
  4121. Requested integration accuracy: 0.10E-06
  4122. sigma= .10D-02 eFermi= -0.31576 T*S= -4.48E-14 nel(1)= 190.00 nel(
  4123. d=40,ls=0.0,diis 908 -1367.5629581030 -3.50D+00 1.95D+00 3.21D+05 314.5
  4124. Grid integrated density: 191.591923725636
  4125. Requested integration accuracy: 0.10E-06
  4126. sigma= .10D-02 eFermi= -0.23839 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4127. d=40,ls=0.0,diis 909 -1344.4640499271 2.31D+01 1.68D+00 3.31D+05 314.8
  4128. Grid integrated density: 192.068800171019
  4129. Requested integration accuracy: 0.10E-06
  4130. sigma= .10D-02 eFermi= -0.22375 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4131. d=40,ls=0.0,diis 910 -1313.4302840222 3.10D+01 1.91D+00 3.16D+05 315.2
  4132. Grid integrated density: 194.211165285008
  4133. Requested integration accuracy: 0.10E-06
  4134. sigma= .10D-02 eFermi= -0.10574 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4135. d=40,ls=0.0,diis 911 -1318.2557464027 -4.83D+00 1.84D+00 2.91D+05 315.5
  4136. Grid integrated density: 193.314141539033
  4137. Requested integration accuracy: 0.10E-06
  4138. sigma= .10D-02 eFermi= -0.34262 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4139. d=40,ls=0.0,diis 912 -1386.9872004685 -6.87D+01 1.44D+00 2.90D+05 315.9
  4140. Grid integrated density: 192.447174686653
  4141. Requested integration accuracy: 0.10E-06
  4142. sigma= .10D-02 eFermi= -0.33216 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4143. d=40,ls=0.0,diis 913 -1363.6462213988 2.33D+01 1.82D+00 3.13D+05 316.2
  4144. Grid integrated density: 191.619717388021
  4145. Requested integration accuracy: 0.10E-06
  4146. sigma= .10D-02 eFermi= -0.38333 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4147. d=40,ls=0.0,diis 914 -1300.8399285835 6.28D+01 1.67D+00 3.22D+05 316.5
  4148. Grid integrated density: 191.917388418701
  4149. Requested integration accuracy: 0.10E-06
  4150. sigma= .10D-02 eFermi= -0.41797 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4151. d=40,ls=0.0,diis 915 -1289.8763297815 1.10D+01 1.70D+00 3.07D+05 316.9
  4152. Grid integrated density: 194.144545092102
  4153. Requested integration accuracy: 0.10E-06
  4154. sigma= .10D-02 eFermi= -0.31237 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4155. d=40,ls=0.0,diis 916 -1295.2831041443 -5.41D+00 1.93D+00 2.99D+05 317.2
  4156. Grid integrated density: 193.367686784189
  4157. Requested integration accuracy: 0.10E-06
  4158. sigma= .10D-02 eFermi= -0.32569 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4159. d=40,ls=0.0,diis 917 -1372.1730509054 -7.69D+01 1.35D+00 2.88D+05 317.6
  4160. Grid integrated density: 192.780294293080
  4161. Requested integration accuracy: 0.10E-06
  4162. sigma= .10D-02 eFermi= -0.27615 T*S= -1.81E-16 nel(1)= 190.00 nel(
  4163. d=40,ls=0.0,diis 918 -1372.8424849342 -6.69D-01 1.81D+00 3.11D+05 317.9
  4164. Grid integrated density: 191.820179899508
  4165. Requested integration accuracy: 0.10E-06
  4166. sigma= .10D-02 eFermi= -0.30660 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4167. d=40,ls=0.0,diis 919 -1340.0942824797 3.27D+01 1.68D+00 3.16D+05 318.3
  4168. Grid integrated density: 192.410311275954
  4169. Requested integration accuracy: 0.10E-06
  4170. sigma= .10D-02 eFermi= -0.39441 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4171. d=40,ls=0.0,diis 920 -1305.4095340148 3.47D+01 2.07D+00 3.07D+05 318.6
  4172. Grid integrated density: 193.437482341057
  4173. Requested integration accuracy: 0.10E-06
  4174. sigma= .10D-02 eFermi= -0.34601 T*S= -2.44E-04 nel(1)= 190.00 nel(
  4175. d=40,ls=0.0,diis 921 -1308.7843595752 -3.37D+00 1.54D+00 2.92D+05 319.0
  4176. Grid integrated density: 192.892138615685
  4177. Requested integration accuracy: 0.10E-06
  4178. sigma= .10D-02 eFermi= -0.39875 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4179. d=40,ls=0.0,diis 922 -1375.0926494728 -6.63D+01 1.67D+00 2.97D+05 319.3
  4180. Grid integrated density: 191.739047219287
  4181. Requested integration accuracy: 0.10E-06
  4182. sigma= .10D-02 eFermi= -0.55476 T*S= -4.03E-23 nel(1)= 190.00 nel(
  4183. d=40,ls=0.0,diis 923 -1360.6905294099 1.44D+01 1.93D+00 3.00D+05 319.6
  4184. Grid integrated density: 192.398610299071
  4185. Requested integration accuracy: 0.10E-06
  4186. sigma= .10D-02 eFermi= -0.44557 T*S= -5.07E-20 nel(1)= 190.00 nel(
  4187. d=40,ls=0.0,diis 924 -1342.9808178435 1.77D+01 1.57D+00 3.08D+05 320.0
  4188. Grid integrated density: 192.638804073437
  4189. Requested integration accuracy: 0.10E-06
  4190. sigma= .10D-02 eFermi= -0.44162 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4191. d=40,ls=0.0,diis 925 -1342.3937465856 5.87D-01 2.09D+00 3.09D+05 320.3
  4192. Grid integrated density: 193.130739379271
  4193. Requested integration accuracy: 0.10E-06
  4194. sigma= .10D-02 eFermi= -0.39580 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4195. d=40,ls=0.0,diis 926 -1339.1646388792 3.23D+00 1.50D+00 3.06D+05 320.7
  4196. Grid integrated density: 192.928806852215
  4197. Requested integration accuracy: 0.10E-06
  4198. sigma= .10D-02 eFermi= -0.46381 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4199. d=40,ls=0.0,diis 927 -1341.6589491822 -2.49D+00 2.04D+00 3.05D+05 321.0
  4200. Grid integrated density: 192.491766661468
  4201. Requested integration accuracy: 0.10E-06
  4202. sigma= .10D-02 eFermi= -0.37584 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4203. d=40,ls=0.0,diis 928 -1330.5049257691 1.12D+01 1.86D+00 3.04D+05 321.4
  4204. Grid integrated density: 192.666866475132
  4205. Requested integration accuracy: 0.10E-06
  4206. sigma= .10D-02 eFermi= -0.31133 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4207. d=40,ls=0.0,diis 929 -1331.9822394387 -1.48D+00 1.92D+00 3.05D+05 321.7
  4208. Grid integrated density: 192.956505524936
  4209. Requested integration accuracy: 0.10E-06
  4210. sigma= .10D-02 eFermi= -0.30499 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4211. d=40,ls=0.0,diis 930 -1350.7136851687 -1.87D+01 1.82D+00 3.10D+05 322.1
  4212. Grid integrated density: 192.719994698010
  4213. Requested integration accuracy: 0.10E-06
  4214. sigma= .10D-02 eFermi= -0.29037 T*S= -4.08E-06 nel(1)= 190.00 nel(
  4215. d=40,ls=0.0,diis 931 -1347.3275293908 3.39D+00 1.97D+00 3.13D+05 322.4
  4216. Grid integrated density: 192.073730195284
  4217. Requested integration accuracy: 0.10E-06
  4218. sigma= .10D-02 eFermi= -0.46018 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4219. d=40,ls=0.0,diis 932 -1343.6935654148 3.63D+00 2.01D+00 2.98D+05 322.8
  4220. Grid integrated density: 192.935554967651
  4221. Requested integration accuracy: 0.10E-06
  4222. sigma= .10D-02 eFermi= -0.35187 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4223. d=40,ls=0.0,diis 933 -1341.5581598357 2.14D+00 1.81D+00 3.03D+05 323.1
  4224. Grid integrated density: 192.895936567451
  4225. Requested integration accuracy: 0.10E-06
  4226. sigma= .10D-02 eFermi= -0.34977 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4227. d=40,ls=0.0,diis 934 -1361.7491083752 -2.02D+01 1.95D+00 3.07D+05 323.5
  4228. Grid integrated density: 192.781007828392
  4229. Requested integration accuracy: 0.10E-06
  4230. sigma= .10D-02 eFermi= -0.35721 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4231. d=40,ls=0.0,diis 935 -1358.0059423037 3.74D+00 1.49D+00 3.14D+05 323.8
  4232. Grid integrated density: 192.577849754263
  4233. Requested integration accuracy: 0.10E-06
  4234. sigma= .10D-02 eFermi= -0.36027 T*S= -6.79E-23 nel(1)= 190.00 nel(
  4235. d=40,ls=0.0,diis 936 -1332.7314116792 2.53D+01 2.04D+00 3.12D+05 324.2
  4236. Grid integrated density: 193.175761293010
  4237. Requested integration accuracy: 0.10E-06
  4238. sigma= .10D-02 eFermi= -0.33071 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4239. d=40,ls=0.0,diis 937 -1321.5024736783 1.12D+01 1.60D+00 3.02D+05 324.5
  4240. Grid integrated density: 192.955188654662
  4241. Requested integration accuracy: 0.10E-06
  4242. sigma= .10D-02 eFermi= -0.32787 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4243. d=40,ls=0.0,diis 938 -1347.9462318623 -2.64D+01 2.06D+00 3.12D+05 324.9
  4244. Grid integrated density: 192.993232962695
  4245. Requested integration accuracy: 0.10E-06
  4246. sigma= .10D-02 eFermi= -0.28931 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4247. d=40,ls=0.0,diis 939 -1372.3360606771 -2.44D+01 1.69D+00 2.98D+05 325.2
  4248. Grid integrated density: 192.343299775727
  4249. Requested integration accuracy: 0.10E-06
  4250. sigma= .10D-02 eFermi= -0.31594 T*S= -1.76E-13 nel(1)= 190.00 nel(
  4251. d=40,ls=0.0,diis 940 -1381.1892851021 -8.85D+00 1.36D+00 3.14D+05 325.6
  4252. Grid integrated density: 192.256685896309
  4253. Requested integration accuracy: 0.10E-06
  4254. sigma= .10D-02 eFermi= -0.29312 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4255. d=40,ls=0.0,diis 941 -1334.8244630739 4.64D+01 1.99D+00 3.17D+05 325.9
  4256. Grid integrated density: 192.533289630838
  4257. Requested integration accuracy: 0.10E-06
  4258. sigma= .10D-02 eFermi= -0.29025 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4259. d=40,ls=0.0,diis 942 -1320.5317593688 1.43D+01 1.63D+00 3.08D+05 326.3
  4260. Grid integrated density: 193.785144781806
  4261. Requested integration accuracy: 0.10E-06
  4262. sigma= .10D-02 eFermi= -0.20074 T*S= -2.46E-12 nel(1)= 190.00 nel(
  4263. d=40,ls=0.0,diis 943 -1320.7914356836 -2.60D-01 1.61D+00 2.98D+05 326.6
  4264. Grid integrated density: 192.730681160426
  4265. Requested integration accuracy: 0.10E-06
  4266. sigma= .10D-02 eFermi= -0.18477 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4267. d=40,ls=0.0,diis 944 -1388.0932162162 -6.73D+01 1.55D+00 2.99D+05 327.0
  4268. Grid integrated density: 191.789134773673
  4269. Requested integration accuracy: 0.10E-06
  4270. sigma= .10D-02 eFermi= -0.20638 T*S= -1.48E-08 nel(1)= 190.00 nel(
  4271. d=40,ls=0.0,diis 945 -1366.4590755041 2.16D+01 1.48D+00 3.22D+05 327.3
  4272. Grid integrated density: 192.272744288753
  4273. Requested integration accuracy: 0.10E-06
  4274. sigma= .10D-02 eFermi= -0.19714 T*S= -4.32E-20 nel(1)= 190.00 nel(
  4275. d=40,ls=0.0,diis 946 -1326.2790057963 4.02D+01 1.82D+00 3.10D+05 327.7
  4276. Grid integrated density: 193.156440061420
  4277. Requested integration accuracy: 0.10E-06
  4278. sigma= .10D-02 eFermi= -0.23735 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4279. d=40,ls=0.0,diis 947 -1332.0177722884 -5.74D+00 1.75D+00 3.03D+05 328.0
  4280. Grid integrated density: 193.197247750858
  4281. Requested integration accuracy: 0.10E-06
  4282. sigma= .10D-02 eFermi= -0.19516 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4283. d=40,ls=0.0,diis 948 -1336.5152971778 -4.50D+00 2.01D+00 2.96D+05 328.4
  4284. Grid integrated density: 192.196295684690
  4285. Requested integration accuracy: 0.10E-06
  4286. sigma= .10D-02 eFermi= -0.35469 T*S= -8.93E-06 nel(1)= 190.00 nel(
  4287. d=40,ls=0.0,diis 949 -1355.6462729972 -1.91D+01 1.83D+00 2.89D+05 328.7
  4288. Grid integrated density: 191.409234854200
  4289. Requested integration accuracy: 0.10E-06
  4290. sigma= .10D-02 eFermi= -0.35133 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4291. d=40,ls=0.0,diis 950 -1338.5926083734 1.71D+01 2.01D+00 2.90D+05 329.1
  4292. Grid integrated density: 192.221544379106
  4293. Requested integration accuracy: 0.10E-06
  4294. sigma= .10D-02 eFermi= -0.33566 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4295. d=40,ls=0.0,diis 951 -1329.7778008559 8.81D+00 1.65D+00 2.82D+05 329.4
  4296. Grid integrated density: 192.883756488333
  4297. Requested integration accuracy: 0.10E-06
  4298. sigma= .10D-02 eFermi= -0.34392 T*S= -7.00E-19 nel(1)= 190.00 nel(
  4299. d=40,ls=0.0,diis 952 -1336.2832135576 -6.51D+00 1.68D+00 2.99D+05 329.7
  4300. Grid integrated density: 192.121195313708
  4301. Requested integration accuracy: 0.10E-06
  4302. sigma= .10D-02 eFermi= -0.35834 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4303. d=40,ls=0.0,diis 953 -1351.3757325818 -1.51D+01 1.56D+00 3.03D+05 330.1
  4304. Grid integrated density: 191.614376569766
  4305. Requested integration accuracy: 0.10E-06
  4306. sigma= .10D-02 eFermi= -0.41417 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4307. d=40,ls=0.0,diis 954 -1344.8979414678 6.48D+00 1.73D+00 3.06D+05 330.4
  4308. Grid integrated density: 192.393230273142
  4309. Requested integration accuracy: 0.10E-06
  4310. sigma= .10D-02 eFermi= -0.40123 T*S= -2.18E-11 nel(1)= 190.00 nel(
  4311. d=40,ls=0.0,diis 955 -1289.1600124629 5.57D+01 1.66D+00 2.96D+05 330.8
  4312. Grid integrated density: 193.492379565600
  4313. Requested integration accuracy: 0.10E-06
  4314. sigma= .10D-02 eFermi= -0.34659 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4315. d=40,ls=0.0,diis 956 -1299.0624042659 -9.90D+00 1.59D+00 2.96D+05 331.1
  4316. Grid integrated density: 192.929070303066
  4317. Requested integration accuracy: 0.10E-06
  4318. sigma= .10D-02 eFermi= -0.38699 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4319. d=40,ls=0.0,diis 957 -1342.7770346097 -4.37D+01 1.49D+00 3.00D+05 331.5
  4320. Grid integrated density: 191.837328643746
  4321. Requested integration accuracy: 0.10E-06
  4322. sigma= .10D-02 eFermi= -0.35138 T*S= -1.02E-12 nel(1)= 190.00 nel(
  4323. d=40,ls=0.0,diis 958 -1342.9790810724 -2.02D-01 1.57D+00 3.07D+05 331.8
  4324. Grid integrated density: 191.484406893226
  4325. Requested integration accuracy: 0.10E-06
  4326. sigma= .10D-02 eFermi= -0.42702 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4327. d=40,ls=0.0,diis 959 -1349.5385271685 -6.56D+00 1.78D+00 3.08D+05 332.1
  4328. Grid integrated density: 191.949627248418
  4329. Requested integration accuracy: 0.10E-06
  4330. sigma= .10D-02 eFermi= -0.36855 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4331. d=40,ls=0.0,diis 960 -1342.9784220762 6.56D+00 1.65D+00 2.90D+05 332.4
  4332. Grid integrated density: 193.026093905178
  4333. Requested integration accuracy: 0.10E-06
  4334. sigma= .10D-02 eFermi= -0.47716 T*S= -9.89E-19 nel(1)= 190.00 nel(
  4335. d=40,ls=0.0,diis 961 -1365.2681921155 -2.23D+01 1.80D+00 3.01D+05 332.8
  4336. Grid integrated density: 192.364349395217
  4337. Requested integration accuracy: 0.10E-06
  4338. sigma= .10D-02 eFermi= -0.43816 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4339. d=40,ls=0.0,diis 962 -1356.2239640609 9.04D+00 2.07D+00 3.18D+05 333.1
  4340. Grid integrated density: 191.433132143134
  4341. Requested integration accuracy: 0.10E-06
  4342. sigma= .10D-02 eFermi= -0.47925 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4343. d=40,ls=0.0,diis 963 -1259.5124941171 9.67D+01 1.81D+00 3.17D+05 333.4
  4344. Grid integrated density: 191.751103822023
  4345. Requested integration accuracy: 0.10E-06
  4346. sigma= .10D-02 eFermi= -0.44206 T*S= -9.16E-16 nel(1)= 190.00 nel(
  4347. d=40,ls=0.0,diis 964 -1196.5739397051 6.29D+01 2.19D+00 2.96D+05 333.8
  4348. Grid integrated density: 192.468706389002
  4349. Requested integration accuracy: 0.10E-06
  4350. sigma= .10D-02 eFermi= -0.39422 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4351. d=40,ls=0.0,diis 965 -1304.7718044654 -1.08D+02 1.97D+00 2.82D+05 334.1
  4352. Grid integrated density: 192.901450154510
  4353. Requested integration accuracy: 0.10E-06
  4354. sigma= .10D-02 eFermi= -0.36132 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4355. d=40,ls=0.0,diis 966 -1367.5681227157 -6.28D+01 1.33D+00 2.89D+05 334.5
  4356. Grid integrated density: 191.845739552646
  4357. Requested integration accuracy: 0.10E-06
  4358. sigma= .10D-02 eFermi= -0.42891 T*S= -3.92E-20 nel(1)= 190.00 nel(
  4359. d=40,ls=0.0,diis 967 -1384.4543856538 -1.69D+01 1.47D+00 3.15D+05 334.8
  4360. Grid integrated density: 191.006360327494
  4361. Requested integration accuracy: 0.10E-06
  4362. sigma= .10D-02 eFermi= -0.55918 T*S= -7.21E-19 nel(1)= 190.00 nel(
  4363. d=40,ls=0.0,diis 968 -1356.1028248150 2.84D+01 1.64D+00 3.21D+05 335.1
  4364. Grid integrated density: 191.535415478933
  4365. Requested integration accuracy: 0.10E-06
  4366. sigma= .10D-02 eFermi= -0.65418 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4367. d=40,ls=0.0,diis 969 -1229.1166051434 1.27D+02 1.76D+00 3.08D+05 335.5
  4368. Grid integrated density: 193.495422526933
  4369. Requested integration accuracy: 0.10E-06
  4370. sigma= .10D-02 eFermi= -0.44589 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4371. d=40,ls=0.0,diis 970 -1260.3823383432 -3.13D+01 1.98D+00 2.85D+05 335.8
  4372. Grid integrated density: 193.059811006879
  4373. Requested integration accuracy: 0.10E-06
  4374. sigma= .10D-02 eFermi= -0.56970 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4375. d=40,ls=0.0,diis 971 -1341.5979348684 -8.12D+01 1.10D+00 2.74D+05 336.1
  4376. Grid integrated density: 191.734156409142
  4377. Requested integration accuracy: 0.10E-06
  4378. sigma= .10D-02 eFermi= -0.78707 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4379. d=40,ls=0.0,diis 972 -1388.0755341171 -4.65D+01 1.47D+00 3.17D+05 336.5
  4380. Grid integrated density: 190.874826958256
  4381. Requested integration accuracy: 0.10E-06
  4382. sigma= .10D-02 eFermi= -0.76182 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4383. d=40,ls=0.0,diis 973 -1342.0849159689 4.60D+01 1.71D+00 3.27D+05 336.8
  4384. Grid integrated density: 191.738976642630
  4385. Requested integration accuracy: 0.10E-06
  4386. sigma= .10D-02 eFermi= -0.50777 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4387. d=40,ls=0.0,diis 974 -1299.1919809664 4.29D+01 2.17D+00 3.08D+05 337.2
  4388. Grid integrated density: 193.919225618646
  4389. Requested integration accuracy: 0.10E-06
  4390. sigma= .10D-02 eFermi= -0.35264 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4391. d=40,ls=0.0,diis 975 -1263.0347302813 3.62D+01 2.01D+00 2.78D+05 337.5
  4392. Grid integrated density: 192.948560905636
  4393. Requested integration accuracy: 0.10E-06
  4394. sigma= .10D-02 eFermi= -0.47691 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4395. d=40,ls=0.0,diis 976 -1343.0470972543 -8.00D+01 1.30D+00 2.92D+05 337.9
  4396. Grid integrated density: 191.978328278798
  4397. Requested integration accuracy: 0.10E-06
  4398. sigma= .10D-02 eFermi= -0.37162 T*S= -7.06E-07 nel(1)= 190.00 nel(
  4399. d=40,ls=0.0,diis 977 -1306.9546045532 3.61D+01 2.06D+00 3.27D+05 338.2
  4400. Grid integrated density: 192.272712617356
  4401. Requested integration accuracy: 0.10E-06
  4402. sigma= .10D-02 eFermi= -0.40424 T*S= -4.00E-13 nel(1)= 190.00 nel(
  4403. d=40,ls=0.0,diis 978 -1225.8582909115 8.11D+01 1.92D+00 3.20D+05 338.6
  4404. Grid integrated density: 191.822320626957
  4405. Requested integration accuracy: 0.10E-06
  4406. sigma= .10D-02 eFermi= -0.28952 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4407. d=40,ls=0.0,diis 979 -1253.2309887033 -2.74D+01 1.63D+00 2.93D+05 338.9
  4408. Grid integrated density: 193.630884050465
  4409. Requested integration accuracy: 0.10E-06
  4410. sigma= .10D-02 eFermi= -0.32273 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4411. d=40,ls=0.0,diis 980 -1314.3428903346 -6.11D+01 2.15D+00 2.75D+05 339.2
  4412. Grid integrated density: 193.002156667551
  4413. Requested integration accuracy: 0.10E-06
  4414. sigma= .10D-02 eFermi= -0.37563 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4415. d=40,ls=0.0,diis 981 -1351.7857988733 -3.74D+01 1.88D+00 2.75D+05 339.6
  4416. Grid integrated density: 192.127814384785
  4417. Requested integration accuracy: 0.10E-06
  4418. sigma= .10D-02 eFermi= -0.51781 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4419. d=40,ls=0.0,diis 982 -1257.1507978313 9.46D+01 1.96D+00 3.03D+05 339.9
  4420. Grid integrated density: 192.356954107218
  4421. Requested integration accuracy: 0.10E-06
  4422. sigma= .10D-02 eFermi= -0.37581 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4423. d=40,ls=0.0,diis 983 -1253.1922819418 3.96D+00 1.58D+00 3.08D+05 340.2
  4424. Grid integrated density: 192.884947243533
  4425. Requested integration accuracy: 0.10E-06
  4426. sigma= .10D-02 eFermi= -0.30904 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4427. d=40,ls=0.0,diis 984 -1272.2269082773 -1.90D+01 1.65D+00 3.08D+05 340.5
  4428. Grid integrated density: 193.590326070547
  4429. Requested integration accuracy: 0.10E-06
  4430. sigma= .10D-02 eFermi= -0.38585 T*S= -3.94E-09 nel(1)= 190.00 nel(
  4431. d=40,ls=0.0,diis 985 -1208.2370477342 6.40D+01 2.08D+00 2.80D+05 340.9
  4432. Grid integrated density: 192.830377944597
  4433. Requested integration accuracy: 0.10E-06
  4434. sigma= .10D-02 eFermi= -0.29342 T*S= -1.12E-16 nel(1)= 190.00 nel(
  4435. d=40,ls=0.0,diis 986 -1325.0770071116 -1.17D+02 1.54D+00 2.77D+05 341.2
  4436. Grid integrated density: 192.557644570845
  4437. Requested integration accuracy: 0.10E-06
  4438. sigma= .10D-02 eFermi= -0.21014 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4439. d=40,ls=0.0,diis 987 -1357.3398533923 -3.23D+01 1.93D+00 2.94D+05 341.5
  4440. Grid integrated density: 192.074186639396
  4441. Requested integration accuracy: 0.10E-06
  4442. sigma= .10D-02 eFermi= -0.31835 T*S= -5.79E-14 nel(1)= 190.00 nel(
  4443. d=40,ls=0.0,diis 988 -1311.5692804485 4.58D+01 1.48D+00 3.03D+05 341.9
  4444. Grid integrated density: 192.400091497219
  4445. Requested integration accuracy: 0.10E-06
  4446. sigma= .10D-02 eFermi= -0.15427 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4447. d=40,ls=0.0,diis 989 -1205.5341417686 1.06D+02 1.80D+00 3.06D+05 342.2
  4448. Grid integrated density: 192.524442307051
  4449. Requested integration accuracy: 0.10E-06
  4450. sigma= .10D-02 eFermi= -0.11980 T*S= 0.00E+00 nel(1)= 190.00 nel(
  4451. d=40,ls=0.0,diis 990 -1264.7077358280 -5.92D+01 1.94D+00 3.00D+05 342.5
  4452.  
  4453. Calculation failed to converge
  4454. ------------------------------
  4455.  
  4456.  
  4457.  
  4458. Total DFT energy = -1264.707735827960
  4459. One electron energy = -6846.221179163460
  4460. Coulomb energy = 3299.187420313551
  4461. Exchange-Corr. energy = -105.314678143110
  4462. Nuclear repulsion energy = 2387.640701165059
  4463.  
  4464. Numeric. integr. density = 192.524442307051
  4465.  
  4466. Total iterative time = 340.9s
  4467.  
  4468.  
  4469.  
  4470. DFT Final Molecular Orbital Analysis
  4471. ------------------------------------
  4472.  
  4473. Vector 56 Occ=2.000000D+00 E=-1.528503D+00
  4474. MO Center= 7.6D-01, -5.1D-01, 1.3D+00, r^2= 3.8D+00
  4475. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4476. ----- ------------ --------------- ----- ------------ ---------------
  4477. 58 0.867007 3 Au d -1 38 0.378688 2 Au d 1
  4478. 16 0.368185 1 Au d 1 63 -0.323407 3 Au d -1
  4479. 77 0.250073 4 Au py 74 -0.230479 4 Au py
  4480. 78 -0.213407 4 Au pz 43 -0.200676 2 Au d 1
  4481. 187 -0.176862 9 Au py 69 -0.174095 4 Au s
  4482.  
  4483. Vector 57 Occ=2.000000D+00 E=-1.450923D+00
  4484. MO Center= 2.8D-01, -4.5D-01, 9.8D-01, r^2= 5.1D+00
  4485. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4486. ----- ------------ --------------- ----- ------------ ---------------
  4487. 60 0.565835 3 Au d 1 38 0.534358 2 Au d 1
  4488. 25 0.480631 2 Au s 58 -0.456722 3 Au d -1
  4489. 78 0.426602 4 Au pz 43 -0.373174 2 Au d 1
  4490. 69 -0.373901 4 Au s 91 -0.332030 5 Au s
  4491. 187 0.281123 9 Au py 97 -0.276325 5 Au pz
  4492.  
  4493. Vector 58 Occ=2.000000D+00 E=-1.444787D+00
  4494. MO Center= -8.0D-02, -6.9D-02, 3.1D+00, r^2= 2.7D+00
  4495. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4496. ----- ------------ --------------- ----- ------------ ---------------
  4497. 14 0.916470 1 Au d -1 16 0.377191 1 Au d 1
  4498. 38 -0.310278 2 Au d 1 56 -0.257736 3 Au pz
  4499. 78 0.254481 4 Au pz 75 -0.237813 4 Au pz
  4500. 19 -0.235558 1 Au d -1 201 0.211468 10 Au s
  4501. 187 -0.197421 9 Au py 21 -0.185466 1 Au d 1
  4502.  
  4503. Vector 59 Occ=2.000000D+00 E=-1.390235D+00
  4504. MO Center= 9.3D-03, -1.7D-02, 2.7D+00, r^2= 4.4D+00
  4505. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4506. ----- ------------ --------------- ----- ------------ ---------------
  4507. 16 0.835106 1 Au d 1 14 -0.431105 1 Au d -1
  4508. 31 -0.425284 2 Au pz 21 -0.413891 1 Au d 1
  4509. 135 -0.412231 7 Au s 157 -0.361820 8 Au s
  4510. 187 -0.359307 9 Au py 7 -0.325484 1 Au px
  4511. 161 -0.326177 8 Au px 34 0.300543 2 Au pz
  4512.  
  4513. Vector 60 Occ=2.000000D+00 E=-1.347518D+00
  4514. MO Center= -1.2D+00, -7.1D-01, 1.1D+00, r^2= 2.2D+00
  4515. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4516. ----- ------------ --------------- ----- ------------ ---------------
  4517. 36 0.947463 2 Au d -1 38 0.385543 2 Au d 1
  4518. 41 -0.333717 2 Au d -1 119 0.290204 6 Au pz
  4519. 78 -0.284452 4 Au pz 163 -0.191950 8 Au pz
  4520. 187 -0.184099 9 Au py 3 0.175522 1 Au s
  4521. 91 0.159054 5 Au s 43 -0.153614 2 Au d 1
  4522.  
  4523. Vector 61 Occ=2.000000D+00 E=-1.162572D+00
  4524. MO Center= 1.2D-01, -4.3D-01, -6.0D-03, r^2= 8.9D+00
  4525. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4526. ----- ------------ --------------- ----- ------------ ---------------
  4527. 25 0.850254 2 Au s 162 -0.818430 8 Au py
  4528. 78 0.659877 4 Au pz 187 0.652103 9 Au py
  4529. 77 -0.638286 4 Au py 56 -0.591585 3 Au pz
  4530. 165 0.584549 8 Au py 186 -0.484708 9 Au px
  4531. 91 -0.451490 5 Au s 164 0.427659 8 Au px
  4532.  
  4533. Vector 62 Occ=2.000000D+00 E=-1.133651D+00
  4534. MO Center= -3.8D-02, 2.6D-01, -3.6D-01, r^2= 1.1D+01
  4535. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4536. ----- ------------ --------------- ----- ------------ ---------------
  4537. 187 0.858169 9 Au py 186 -0.664318 9 Au px
  4538. 120 0.647439 6 Au px 135 0.609007 7 Au s
  4539. 34 -0.491694 2 Au pz 32 -0.484190 2 Au px
  4540. 161 0.462346 8 Au px 113 -0.432911 6 Au s
  4541. 31 -0.382891 2 Au pz 78 0.381629 4 Au pz
  4542.  
  4543. Vector 63 Occ=2.000000D+00 E=-1.125529D+00
  4544. MO Center= 1.5D-01, 6.2D-01, -5.0D-01, r^2= 9.1D+00
  4545. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4546. ----- ------------ --------------- ----- ------------ ---------------
  4547. 120 1.084676 6 Au px 187 0.800670 9 Au py
  4548. 201 -0.606820 10 Au s 186 -0.587519 9 Au px
  4549. 47 0.582891 3 Au s 3 -0.501850 1 Au s
  4550. 69 0.496181 4 Au s 165 -0.448637 8 Au py
  4551. 113 0.444168 6 Au s 56 0.436626 3 Au pz
  4552.  
  4553. Vector 64 Occ=2.000000D+00 E=-1.063397D+00
  4554. MO Center= -8.7D-01, -5.9D-01, -5.8D-01, r^2= 8.2D+00
  4555. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4556. ----- ------------ --------------- ----- ------------ ---------------
  4557. 117 0.675235 6 Au px 135 -0.571981 7 Au s
  4558. 91 0.549182 5 Au s 187 -0.535996 9 Au py
  4559. 34 0.481718 2 Au pz 162 0.408091 8 Au py
  4560. 29 -0.398071 2 Au px 52 0.370970 3 Au py
  4561. 186 0.361247 9 Au px 32 0.335611 2 Au px
  4562.  
  4563. Vector 65 Occ=2.000000D+00 E=-1.001942D+00
  4564. MO Center= 1.5D-01, 2.3D-01, 7.5D-01, r^2= 7.6D+00
  4565. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4566. ----- ------------ --------------- ----- ------------ ---------------
  4567. 74 0.503805 4 Au py 139 -0.504538 7 Au px
  4568. 165 -0.491702 8 Au py 161 0.460999 8 Au px
  4569. 164 -0.450258 8 Au px 140 0.431506 7 Au py
  4570. 32 0.426993 2 Au px 31 0.417828 2 Au pz
  4571. 43 -0.419363 2 Au d 1 135 0.403052 7 Au s
  4572.  
  4573. Vector 66 Occ=2.000000D+00 E=-9.542392D-01
  4574. MO Center= 1.6D-01, 1.1D-01, -7.4D-01, r^2= 7.5D+00
  4575. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4576. ----- ------------ --------------- ----- ------------ ---------------
  4577. 118 0.456725 6 Au py 187 -0.425588 9 Au py
  4578. 25 0.409476 2 Au s 179 -0.343932 9 Au s
  4579. 183 -0.343166 9 Au px 77 0.320728 4 Au py
  4580. 206 -0.319868 10 Au py 186 0.300874 9 Au px
  4581. 162 0.285835 8 Au py 3 0.278402 1 Au s
  4582.  
  4583. Vector 67 Occ=2.000000D+00 E=-9.473651D-01
  4584. MO Center= -1.4D-01, 1.4D-01, -6.6D-03, r^2= 8.2D+00
  4585. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4586. ----- ------------ --------------- ----- ------------ ---------------
  4587. 135 0.970960 7 Au s 165 -0.838724 8 Au py
  4588. 117 -0.653377 6 Au px 77 0.628221 4 Au py
  4589. 78 -0.621149 4 Au pz 47 -0.553450 3 Au s
  4590. 157 -0.489191 8 Au s 139 -0.460894 7 Au px
  4591. 56 0.453687 3 Au pz 74 -0.451997 4 Au py
  4592.  
  4593. Vector 68 Occ=2.000000D+00 E=-8.762706D-01
  4594. MO Center= -1.6D-01, 5.6D-01, -5.5D-01, r^2= 1.0D+01
  4595. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4596. ----- ------------ --------------- ----- ------------ ---------------
  4597. 187 1.165300 9 Au py 186 -0.685664 9 Au px
  4598. 201 -0.622046 10 Au s 162 0.578241 8 Au py
  4599. 135 0.535920 7 Au s 54 0.506774 3 Au px
  4600. 95 -0.427140 5 Au px 172 0.405405 8 Au d -2
  4601. 113 0.377657 6 Au s 144 -0.336053 7 Au pz
  4602.  
  4603. Vector 69 Occ=2.000000D+00 E=-8.500269D-01
  4604. MO Center= 3.9D-01, 1.2D-01, -6.3D-01, r^2= 9.6D+00
  4605. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4606. ----- ------------ --------------- ----- ------------ ---------------
  4607. 120 1.035291 6 Au px 187 0.714119 9 Au py
  4608. 69 0.497900 4 Au s 165 -0.481031 8 Au py
  4609. 184 -0.469646 9 Au py 3 -0.436774 1 Au s
  4610. 73 0.435866 4 Au px 179 -0.399156 9 Au s
  4611. 205 0.381346 10 Au px 118 0.364147 6 Au py
  4612.  
  4613. Vector 70 Occ=2.000000D+00 E=-8.312640D-01
  4614. MO Center= -5.2D-01, -1.8D-01, -4.8D-01, r^2= 1.1D+01
  4615. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4616. ----- ------------ --------------- ----- ------------ ---------------
  4617. 165 1.401913 8 Au py 184 0.817640 9 Au py
  4618. 120 -0.788381 6 Au px 164 0.687794 8 Au px
  4619. 78 0.678706 4 Au pz 3 0.612586 1 Au s
  4620. 69 -0.588268 4 Au s 95 -0.480790 5 Au px
  4621. 179 -0.472808 9 Au s 34 -0.454548 2 Au pz
  4622.  
  4623. Vector 71 Occ=2.000000D+00 E=-8.209646D-01
  4624. MO Center= 8.0D-01, -1.9D-01, 5.8D-02, r^2= 8.9D+00
  4625. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4626. ----- ------------ --------------- ----- ------------ ---------------
  4627. 120 1.238974 6 Au px 165 -1.064888 8 Au py
  4628. 187 0.984928 9 Au py 135 -0.757284 7 Au s
  4629. 184 -0.658023 9 Au py 164 -0.649087 8 Au px
  4630. 186 -0.479587 9 Au px 119 0.433776 6 Au pz
  4631. 78 0.409953 4 Au pz 201 0.408837 10 Au s
  4632.  
  4633. Vector 72 Occ=2.000000D+00 E=-7.652332D-01
  4634. MO Center= 6.3D-02, 2.5D-01, 2.3D-01, r^2= 1.2D+01
  4635. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4636. ----- ------------ --------------- ----- ------------ ---------------
  4637. 187 1.081597 9 Au py 78 1.030847 4 Au pz
  4638. 77 -1.017757 4 Au py 47 1.007566 3 Au s
  4639. 34 -0.876208 2 Au pz 73 -0.755871 4 Au px
  4640. 165 0.749794 8 Au py 164 0.627599 8 Au px
  4641. 32 -0.575448 2 Au px 139 0.472371 7 Au px
  4642.  
  4643. Vector 73 Occ=2.000000D+00 E=-7.216075D-01
  4644. MO Center= -1.5D-01, -1.1D-01, 8.0D-01, r^2= 1.1D+01
  4645. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4646. ----- ------------ --------------- ----- ------------ ---------------
  4647. 78 -0.952647 4 Au pz 69 0.875902 4 Au s
  4648. 77 0.807566 4 Au py 3 -0.650189 1 Au s
  4649. 34 0.584234 2 Au pz 165 -0.583398 8 Au py
  4650. 135 -0.561785 7 Au s 85 -0.538366 4 Au d -1
  4651. 187 -0.522347 9 Au py 56 0.432452 3 Au pz
  4652.  
  4653. Vector 74 Occ=2.000000D+00 E=-6.874575D-01
  4654. MO Center= 2.0D-01, -8.6D-02, 5.7D-01, r^2= 9.8D+00
  4655. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4656. ----- ------------ --------------- ----- ------------ ---------------
  4657. 74 0.713545 4 Au py 165 0.706462 8 Au py
  4658. 186 0.699665 9 Au px 187 -0.640081 9 Au py
  4659. 183 -0.585128 9 Au px 120 -0.551383 6 Au px
  4660. 117 -0.448079 6 Au px 53 0.436248 3 Au pz
  4661. 140 0.393701 7 Au py 121 0.351347 6 Au py
  4662.  
  4663. Vector 75 Occ=2.000000D+00 E=-6.470619D-01
  4664. MO Center= 1.8D-02, 1.9D-01, 5.9D-01, r^2= 1.1D+01
  4665. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4666. ----- ------------ --------------- ----- ------------ ---------------
  4667. 186 0.888359 9 Au px 113 0.738358 6 Au s
  4668. 120 -0.681966 6 Au px 91 -0.646447 5 Au s
  4669. 74 0.546868 4 Au py 121 0.513056 6 Au py
  4670. 56 0.501607 3 Au pz 43 -0.444993 2 Au d 1
  4671. 25 0.440851 2 Au s 187 -0.437143 9 Au py
  4672.  
  4673. Vector 76 Occ=2.000000D+00 E=-6.413631D-01
  4674. MO Center= -4.5D-01, -6.9D-01, 1.8D-02, r^2= 1.3D+01
  4675. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4676. ----- ------------ --------------- ----- ------------ ---------------
  4677. 78 0.923700 4 Au pz 120 -0.832172 6 Au px
  4678. 201 0.827660 10 Au s 96 0.633814 5 Au py
  4679. 77 -0.566565 4 Au py 184 -0.509159 9 Au py
  4680. 157 -0.483623 8 Au s 179 0.433575 9 Au s
  4681. 186 0.416153 9 Au px 34 -0.384446 2 Au pz
  4682.  
  4683. Vector 77 Occ=2.000000D+00 E=-6.120448D-01
  4684. MO Center= 4.2D-01, -4.7D-01, 3.1D-01, r^2= 1.0D+01
  4685. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4686. ----- ------------ --------------- ----- ------------ ---------------
  4687. 187 0.754579 9 Au py 47 0.714535 3 Au s
  4688. 165 -0.713633 8 Au py 34 0.692828 2 Au pz
  4689. 139 -0.628683 7 Au px 157 -0.629186 8 Au s
  4690. 186 -0.623623 9 Au px 135 0.575526 7 Au s
  4691. 25 -0.535078 2 Au s 56 -0.488097 3 Au pz
  4692.  
  4693. Vector 78 Occ=2.000000D+00 E=-5.738964D-01
  4694. MO Center= 2.8D-01, 4.0D-01, -4.5D-01, r^2= 1.0D+01
  4695. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4696. ----- ------------ --------------- ----- ------------ ---------------
  4697. 184 1.001943 9 Au py 118 0.625344 6 Au py
  4698. 205 -0.588128 10 Au px 157 -0.579000 8 Au s
  4699. 140 0.519654 7 Au py 113 0.463433 6 Au s
  4700. 3 -0.439684 1 Au s 74 -0.419729 4 Au py
  4701. 161 -0.419646 8 Au px 135 0.410787 7 Au s
  4702.  
  4703. Vector 79 Occ=2.000000D+00 E=-5.611413D-01
  4704. MO Center= 9.5D-01, 4.9D-02, -3.9D-01, r^2= 1.1D+01
  4705. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4706. ----- ------------ --------------- ----- ------------ ---------------
  4707. 139 0.595295 7 Au px 69 0.558292 4 Au s
  4708. 164 0.496395 8 Au px 118 -0.436281 6 Au py
  4709. 161 -0.429144 8 Au px 184 -0.430646 9 Au py
  4710. 3 -0.421266 1 Au s 91 0.418352 5 Au s
  4711. 163 -0.392746 8 Au pz 47 -0.360992 3 Au s
  4712.  
  4713. Vector 80 Occ=2.000000D+00 E=-5.219243D-01
  4714. MO Center= 6.6D-03, -1.9D-01, -4.2D-01, r^2= 1.3D+01
  4715. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4716. ----- ------------ --------------- ----- ------------ ---------------
  4717. 187 0.894620 9 Au py 161 0.871389 8 Au px
  4718. 164 -0.853233 8 Au px 54 0.714390 3 Au px
  4719. 120 0.646905 6 Au px 186 -0.649148 9 Au px
  4720. 140 0.553856 7 Au py 201 -0.550723 10 Au s
  4721. 95 0.516669 5 Au px 184 0.499372 9 Au py
  4722.  
  4723. Vector 81 Occ=2.000000D+00 E=-5.083802D-01
  4724. MO Center= -5.3D-02, -1.9D-01, 5.1D-03, r^2= 1.2D+01
  4725. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4726. ----- ------------ --------------- ----- ------------ ---------------
  4727. 78 0.980989 4 Au pz 56 -0.817634 3 Au pz
  4728. 184 -0.585835 9 Au py 113 -0.572968 6 Au s
  4729. 54 0.521487 3 Au px 69 0.521246 4 Au s
  4730. 91 0.515617 5 Au s 135 -0.511456 7 Au s
  4731. 29 -0.493444 2 Au px 77 -0.465922 4 Au py
  4732.  
  4733. Vector 82 Occ=2.000000D+00 E=-4.590592D-01
  4734. MO Center= 5.7D-02, -4.8D-01, -3.4D-01, r^2= 1.0D+01
  4735. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4736. ----- ------------ --------------- ----- ------------ ---------------
  4737. 3 0.853326 1 Au s 157 0.848219 8 Au s
  4738. 47 -0.771034 3 Au s 113 -0.676522 6 Au s
  4739. 118 -0.629242 6 Au py 162 -0.630094 8 Au py
  4740. 78 0.616918 4 Au pz 117 0.507301 6 Au px
  4741. 140 0.508333 7 Au py 163 0.469007 8 Au pz
  4742.  
  4743. Vector 83 Occ=2.000000D+00 E=-4.400490D-01
  4744. MO Center= 7.3D-01, 2.3D-01, 2.6D-01, r^2= 1.3D+01
  4745. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4746. ----- ------------ --------------- ----- ------------ ---------------
  4747. 78 2.095290 4 Au pz 201 1.276220 10 Au s
  4748. 77 -1.019158 4 Au py 11 -0.815698 1 Au py
  4749. 206 -0.792355 10 Au py 135 -0.758818 7 Au s
  4750. 56 -0.743191 3 Au pz 69 -0.745692 4 Au s
  4751. 34 -0.669485 2 Au pz 120 0.595554 6 Au px
  4752.  
  4753. Vector 84 Occ=2.000000D+00 E=-4.080349D-01
  4754. MO Center= -1.4D-01, 3.5D-02, -1.6D-01, r^2= 1.1D+01
  4755. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4756. ----- ------------ --------------- ----- ------------ ---------------
  4757. 78 -0.769595 4 Au pz 56 0.761961 3 Au pz
  4758. 77 0.708889 4 Au py 54 -0.685366 3 Au px
  4759. 187 -0.598384 9 Au py 32 0.585857 2 Au px
  4760. 164 -0.561034 8 Au px 31 0.510048 2 Au pz
  4761. 91 0.507640 5 Au s 25 -0.502037 2 Au s
  4762.  
  4763. Vector 85 Occ=2.000000D+00 E=-3.720537D-01
  4764. MO Center= 3.9D-01, 2.4D-02, 3.5D-01, r^2= 1.1D+01
  4765. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4766. ----- ------------ --------------- ----- ------------ ---------------
  4767. 165 0.923915 8 Au py 185 -0.700615 9 Au pz
  4768. 187 -0.663403 9 Au py 47 -0.610457 3 Au s
  4769. 73 0.578450 4 Au px 34 -0.555906 2 Au pz
  4770. 208 0.451167 10 Au px 8 0.431677 1 Au py
  4771. 77 -0.406367 4 Au py 78 0.386160 4 Au pz
  4772.  
  4773. Vector 86 Occ=2.000000D+00 E=-3.506986D-01
  4774. MO Center= -3.6D-01, -2.5D-01, 7.2D-02, r^2= 1.2D+01
  4775. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4776. ----- ------------ --------------- ----- ------------ ---------------
  4777. 187 1.735502 9 Au py 78 1.415296 4 Au pz
  4778. 186 -1.214543 9 Au px 56 -1.059370 3 Au pz
  4779. 77 -0.961881 4 Au py 55 -0.725626 3 Au py
  4780. 47 0.700537 3 Au s 32 -0.609744 2 Au px
  4781. 117 -0.564308 6 Au px 143 0.565604 7 Au py
  4782.  
  4783. Vector 87 Occ=2.000000D+00 E=-3.186086D-01
  4784. MO Center= 5.3D-02, 3.0D-01, 2.0D-01, r^2= 1.0D+01
  4785. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4786. ----- ------------ --------------- ----- ------------ ---------------
  4787. 179 0.895611 9 Au s 74 0.881503 4 Au py
  4788. 78 0.831405 4 Au pz 185 0.793134 9 Au pz
  4789. 34 -0.727636 2 Au pz 77 -0.592740 4 Au py
  4790. 69 -0.586446 4 Au s 54 -0.459788 3 Au px
  4791. 30 0.434387 2 Au py 162 -0.402222 8 Au py
  4792.  
  4793. Vector 88 Occ=2.000000D+00 E=-3.086866D-01
  4794. MO Center= -3.2D-01, -2.5D-01, -4.1D-02, r^2= 1.1D+01
  4795. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4796. ----- ------------ --------------- ----- ------------ ---------------
  4797. 78 1.312667 4 Au pz 34 -1.148014 2 Au pz
  4798. 77 -1.084164 4 Au py 30 -0.847269 2 Au py
  4799. 32 -0.781981 2 Au px 113 -0.678215 6 Au s
  4800. 162 -0.666332 8 Au py 135 -0.649315 7 Au s
  4801. 69 0.645851 4 Au s 165 0.608560 8 Au py
  4802.  
  4803. Vector 89 Occ=2.000000D+00 E=-2.627856D-01
  4804. MO Center= -9.1D-01, 9.3D-02, 3.7D-03, r^2= 1.0D+01
  4805. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4806. ----- ------------ --------------- ----- ------------ ---------------
  4807. 165 -0.975433 8 Au py 34 0.946509 2 Au pz
  4808. 56 -0.864063 3 Au pz 32 0.849190 2 Au px
  4809. 164 -0.748202 8 Au px 29 -0.620015 2 Au px
  4810. 117 0.554932 6 Au px 161 0.544311 8 Au px
  4811. 113 -0.532681 6 Au s 30 -0.518581 2 Au py
  4812.  
  4813. Vector 90 Occ=2.000000D+00 E=-2.584634D-01
  4814. MO Center= 1.9D-01, 5.1D-02, 1.3D-01, r^2= 1.2D+01
  4815. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4816. ----- ------------ --------------- ----- ------------ ---------------
  4817. 56 0.874424 3 Au pz 78 -0.787931 4 Au pz
  4818. 30 0.694563 2 Au py 11 0.557194 1 Au py
  4819. 25 0.555871 2 Au s 140 -0.513099 7 Au py
  4820. 113 0.504095 6 Au s 91 -0.480369 5 Au s
  4821. 33 -0.454363 2 Au py 53 -0.454927 3 Au pz
  4822.  
  4823. Vector 91 Occ=2.000000D+00 E=-2.290382D-01
  4824. MO Center= 1.4D-01, 4.2D-02, -1.5D-01, r^2= 1.3D+01
  4825. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4826. ----- ------------ --------------- ----- ------------ ---------------
  4827. 78 1.286033 4 Au pz 77 -0.985986 4 Au py
  4828. 3 -0.962660 1 Au s 165 0.943448 8 Au py
  4829. 164 0.849151 8 Au px 120 0.803320 6 Au px
  4830. 113 0.785709 6 Au s 32 -0.771261 2 Au px
  4831. 9 0.691208 1 Au pz 34 -0.633816 2 Au pz
  4832.  
  4833. Vector 92 Occ=2.000000D+00 E=-1.922132D-01
  4834. MO Center= 2.4D-02, -1.9D-02, -1.4D-01, r^2= 1.2D+01
  4835. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4836. ----- ------------ --------------- ----- ------------ ---------------
  4837. 201 -0.796279 10 Au s 164 0.755321 8 Au px
  4838. 73 0.654043 4 Au px 157 0.570911 8 Au s
  4839. 163 0.559682 8 Au pz 165 0.555895 8 Au py
  4840. 51 0.531120 3 Au px 113 0.499681 6 Au s
  4841. 188 0.486635 9 Au pz 179 -0.481794 9 Au s
  4842.  
  4843. Vector 93 Occ=2.000000D+00 E=-1.795710D-01
  4844. MO Center= 2.2D-01, -7.0D-01, -3.1D-01, r^2= 1.5D+01
  4845. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4846. ----- ------------ --------------- ----- ------------ ---------------
  4847. 56 1.274190 3 Au pz 121 -1.175967 6 Au py
  4848. 34 -1.099966 2 Au pz 3 0.817361 1 Au s
  4849. 25 -0.806022 2 Au s 165 0.803293 8 Au py
  4850. 32 -0.771825 2 Au px 54 -0.709453 3 Au px
  4851. 164 0.624996 8 Au px 118 0.584517 6 Au py
  4852.  
  4853. Vector 94 Occ=2.000000D+00 E=-1.552067D-01
  4854. MO Center= -2.0D-01, -2.8D-01, -5.3D-01, r^2= 1.1D+01
  4855. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4856. ----- ------------ --------------- ----- ------------ ---------------
  4857. 34 1.371172 2 Au pz 32 1.223874 2 Au px
  4858. 165 -1.170184 8 Au py 120 -1.122031 6 Au px
  4859. 56 -0.979324 3 Au pz 54 0.723403 3 Au px
  4860. 77 0.700904 4 Au py 74 -0.669322 4 Au py
  4861. 33 0.661758 2 Au py 164 -0.631240 8 Au px
  4862.  
  4863. Vector 95 Occ=2.000000D+00 E=-1.354290D-01
  4864. MO Center= 2.3D-01, -3.7D-01, -6.3D-02, r^2= 1.6D+01
  4865. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4866. ----- ------------ --------------- ----- ------------ ---------------
  4867. 120 1.556735 6 Au px 56 1.021405 3 Au pz
  4868. 55 0.974736 3 Au py 54 -0.944513 3 Au px
  4869. 186 0.814334 9 Au px 77 0.727194 4 Au py
  4870. 162 0.669620 8 Au py 187 -0.670041 9 Au py
  4871. 99 -0.645652 5 Au py 144 0.625395 7 Au pz
  4872.  
  4873. Vector 96 Occ=0.000000D+00 E=-1.057808D-01
  4874. MO Center= -8.7D-02, -2.2D-02, -7.4D-01, r^2= 1.4D+01
  4875. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4876. ----- ------------ --------------- ----- ------------ ---------------
  4877. 120 1.670198 6 Au px 187 1.613607 9 Au py
  4878. 78 1.316720 4 Au pz 25 -1.086435 2 Au s
  4879. 164 -0.958769 8 Au px 34 -0.883007 2 Au pz
  4880. 186 -0.878442 9 Au px 165 -0.795120 8 Au py
  4881. 99 -0.591522 5 Au py 206 -0.574188 10 Au py
  4882.  
  4883. Vector 97 Occ=0.000000D+00 E=-8.001784D-02
  4884. MO Center= -6.4D-02, -2.4D-01, -6.5D-01, r^2= 1.3D+01
  4885. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4886. ----- ------------ --------------- ----- ------------ ---------------
  4887. 120 0.870177 6 Au px 54 -0.614528 3 Au px
  4888. 187 0.557379 9 Au py 69 -0.527692 4 Au s
  4889. 91 0.528446 5 Au s 122 -0.492532 6 Au pz
  4890. 55 0.433701 3 Au py 97 0.434953 5 Au pz
  4891. 47 0.430457 3 Au s 207 0.407802 10 Au pz
  4892.  
  4893. Vector 98 Occ=0.000000D+00 E=-6.459266D-02
  4894. MO Center= -1.0D-01, 2.2D-02, -2.3D-01, r^2= 1.3D+01
  4895. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4896. ----- ------------ --------------- ----- ------------ ---------------
  4897. 78 1.208266 4 Au pz 34 -0.916818 2 Au pz
  4898. 187 0.758455 9 Au py 32 -0.752974 2 Au px
  4899. 185 0.627147 9 Au pz 120 0.598730 6 Au px
  4900. 3 0.581955 1 Au s 179 0.580907 9 Au s
  4901. 47 -0.544253 3 Au s 11 -0.526329 1 Au py
  4902.  
  4903. Vector 99 Occ=0.000000D+00 E=-5.637346D-02
  4904. MO Center= -2.2D-01, -6.9D-03, 6.3D-02, r^2= 1.4D+01
  4905. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4906. ----- ------------ --------------- ----- ------------ ---------------
  4907. 120 1.809674 6 Au px 187 1.417046 9 Au py
  4908. 32 -1.073769 2 Au px 186 -1.011105 9 Au px
  4909. 56 -0.978689 3 Au pz 78 0.968345 4 Au pz
  4910. 29 0.854333 2 Au px 91 0.821878 5 Au s
  4911. 157 0.692506 8 Au s 77 -0.670060 4 Au py
  4912.  
  4913. Vector 100 Occ=0.000000D+00 E=-8.114717D-03
  4914. MO Center= -1.0D-01, 2.6D-01, -4.3D-01, r^2= 1.5D+01
  4915. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4916. ----- ------------ --------------- ----- ------------ ---------------
  4917. 165 1.728039 8 Au py 120 -1.123869 6 Au px
  4918. 164 1.037930 8 Au px 77 -0.881112 4 Au py
  4919. 33 -0.868392 2 Au py 99 0.855091 5 Au py
  4920. 3 -0.791752 1 Au s 34 -0.705975 2 Au pz
  4921. 121 -0.661396 6 Au py 9 0.649503 1 Au pz
  4922.  
  4923. Vector 101 Occ=0.000000D+00 E=-3.776531D-03
  4924. MO Center= -7.3D-02, -1.1D-02, -1.3D-01, r^2= 1.5D+01
  4925. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4926. ----- ------------ --------------- ----- ------------ ---------------
  4927. 187 1.139826 9 Au py 7 0.694729 1 Au px
  4928. 25 0.540418 2 Au s 163 -0.528198 8 Au pz
  4929. 73 -0.461266 4 Au px 179 -0.461499 9 Au s
  4930. 201 -0.460106 10 Au s 55 -0.426944 3 Au py
  4931. 34 0.424455 2 Au pz 33 0.415570 2 Au py
  4932.  
  4933. Vector 102 Occ=0.000000D+00 E= 1.221631D-02
  4934. MO Center= -9.5D-02, -3.0D-01, -4.1D-01, r^2= 1.7D+01
  4935. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4936. ----- ------------ --------------- ----- ------------ ---------------
  4937. 165 -2.003208 8 Au py 120 1.973290 6 Au px
  4938. 164 -1.355906 8 Au px 187 1.206186 9 Au py
  4939. 186 -1.167363 9 Au px 78 -0.754283 4 Au pz
  4940. 143 0.634784 7 Au py 121 -0.629353 6 Au py
  4941. 142 0.539225 7 Au px 47 0.513489 3 Au s
  4942.  
  4943. Vector 103 Occ=0.000000D+00 E= 3.529136D-02
  4944. MO Center= 1.1D-01, -3.5D-01, -5.2D-01, r^2= 1.7D+01
  4945. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4946. ----- ------------ --------------- ----- ------------ ---------------
  4947. 120 3.330739 6 Au px 56 1.614879 3 Au pz
  4948. 165 -1.491210 8 Au py 32 -1.435283 2 Au px
  4949. 164 -1.269649 8 Au px 34 -1.221105 2 Au pz
  4950. 54 -1.123165 3 Au px 99 -1.101877 5 Au py
  4951. 78 -1.089767 4 Au pz 77 1.021042 4 Au py
  4952.  
  4953. Vector 104 Occ=0.000000D+00 E= 4.513472D-02
  4954. MO Center= -2.1D-01, -4.8D-01, -7.4D-01, r^2= 1.5D+01
  4955. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4956. ----- ------------ --------------- ----- ------------ ---------------
  4957. 34 1.385734 2 Au pz 165 -1.023047 8 Au py
  4958. 56 -0.924955 3 Au pz 32 0.848517 2 Au px
  4959. 77 0.830940 4 Au py 25 0.731768 2 Au s
  4960. 33 0.651169 2 Au py 164 -0.653109 8 Au px
  4961. 76 -0.600752 4 Au px 135 -0.582874 7 Au s
  4962.  
  4963. Vector 105 Occ=0.000000D+00 E= 4.772518D-02
  4964. MO Center= 4.1D-01, -4.3D-01, -1.6D-01, r^2= 1.6D+01
  4965. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4966. ----- ------------ --------------- ----- ------------ ---------------
  4967. 47 1.234577 3 Au s 120 1.143750 6 Au px
  4968. 7 -0.752321 1 Au px 164 -0.573066 8 Au px
  4969. 184 0.556884 9 Au py 135 -0.531010 7 Au s
  4970. 3 -0.524999 1 Au s 99 -0.518829 5 Au py
  4971. 186 -0.486172 9 Au px 54 -0.480484 3 Au px
  4972.  
  4973. Vector 106 Occ=0.000000D+00 E= 6.511571D-02
  4974. MO Center= -1.3D+00, -9.3D-01, -6.6D-01, r^2= 1.4D+01
  4975. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4976. ----- ------------ --------------- ----- ------------ ---------------
  4977. 165 2.243297 8 Au py 34 -1.875059 2 Au pz
  4978. 78 1.714750 4 Au pz 164 1.402213 8 Au px
  4979. 32 -1.364490 2 Au px 186 1.136657 9 Au px
  4980. 77 -0.792968 4 Au py 120 -0.724225 6 Au px
  4981. 11 -0.711256 1 Au py 187 -0.678443 9 Au py
  4982.  
  4983. Vector 107 Occ=0.000000D+00 E= 8.236611D-02
  4984. MO Center= 1.2D-01, -1.7D-01, -1.3D-01, r^2= 1.5D+01
  4985. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4986. ----- ------------ --------------- ----- ------------ ---------------
  4987. 120 1.067479 6 Au px 32 -0.951487 2 Au px
  4988. 77 -0.907449 4 Au py 25 -0.785614 2 Au s
  4989. 34 -0.784681 2 Au pz 56 0.774334 3 Au pz
  4990. 122 0.604831 6 Au pz 165 0.593161 8 Au py
  4991. 210 0.586471 10 Au pz 55 0.560030 3 Au py
  4992.  
  4993. Vector 108 Occ=0.000000D+00 E= 9.152469D-02
  4994. MO Center= 3.4D-01, -4.1D-02, -2.9D-01, r^2= 1.7D+01
  4995. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4996. ----- ------------ --------------- ----- ------------ ---------------
  4997. 120 4.979379 6 Au px 187 4.246167 9 Au py
  4998. 186 -2.370616 9 Au px 78 2.253269 4 Au pz
  4999. 34 -1.812344 2 Au pz 77 -1.752377 4 Au py
  5000. 165 -1.473164 8 Au py 164 -1.447197 8 Au px
  5001. 32 -1.338631 2 Au px 99 -1.239258 5 Au py
  5002.  
  5003. Vector 109 Occ=0.000000D+00 E= 1.072547D-01
  5004. MO Center= -8.0D-02, 2.1D-01, -7.2D-01, r^2= 2.0D+01
  5005. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5006. ----- ------------ --------------- ----- ------------ ---------------
  5007. 78 1.765440 4 Au pz 120 -1.614323 6 Au px
  5008. 165 1.477655 8 Au py 56 -1.059807 3 Au pz
  5009. 77 -1.012502 4 Au py 34 -0.964736 2 Au pz
  5010. 143 -0.896723 7 Au py 91 -0.777749 5 Au s
  5011. 186 0.738360 9 Au px 54 0.721774 3 Au px
  5012.  
  5013. Vector 110 Occ=0.000000D+00 E= 1.180391D-01
  5014. MO Center= 2.3D-01, -7.9D-01, -4.6D-01, r^2= 1.8D+01
  5015. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5016. ----- ------------ --------------- ----- ------------ ---------------
  5017. 120 3.293332 6 Au px 165 -3.092916 8 Au py
  5018. 187 2.776631 9 Au py 164 -2.471239 8 Au px
  5019. 186 -1.728718 9 Au px 99 -1.381289 5 Au py
  5020. 143 1.245419 7 Au py 208 -1.121000 10 Au px
  5021. 55 -0.702587 3 Au py 121 0.685342 6 Au py
  5022.  
  5023. Vector 111 Occ=0.000000D+00 E= 1.315825D-01
  5024. MO Center= 7.0D-01, 4.1D-02, -2.6D-01, r^2= 2.6D+01
  5025. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5026. ----- ------------ --------------- ----- ------------ ---------------
  5027. 165 2.039007 8 Au py 144 1.499312 7 Au pz
  5028. 54 -1.369368 3 Au px 55 1.347814 3 Au py
  5029. 187 -1.353605 9 Au py 186 1.311006 9 Au px
  5030. 188 -1.201877 9 Au pz 56 1.104680 3 Au pz
  5031. 208 1.008679 10 Au px 164 0.997595 8 Au px
  5032.  
  5033. Vector 112 Occ=0.000000D+00 E= 1.342569D-01
  5034. MO Center= -1.8D-01, -9.3D-02, -5.4D-01, r^2= 2.0D+01
  5035. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5036. ----- ------------ --------------- ----- ------------ ---------------
  5037. 165 4.205371 8 Au py 187 -3.940944 9 Au py
  5038. 164 2.557280 8 Au px 120 -2.038632 6 Au px
  5039. 186 1.852337 9 Au px 34 -1.794964 2 Au pz
  5040. 32 -1.398450 2 Au px 208 1.342591 10 Au px
  5041. 99 1.101017 5 Au py 56 0.947990 3 Au pz
  5042.  
  5043. Vector 113 Occ=0.000000D+00 E= 1.404314D-01
  5044. MO Center= -1.6D-01, -4.9D-01, -6.8D-01, r^2= 1.8D+01
  5045. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5046. ----- ------------ --------------- ----- ------------ ---------------
  5047. 187 1.568191 9 Au py 165 -1.263669 8 Au py
  5048. 120 0.874164 6 Au px 186 -0.584895 9 Au px
  5049. 78 0.554578 4 Au pz 162 0.532609 8 Au py
  5050. 47 0.505845 3 Au s 208 -0.503878 10 Au px
  5051. 122 -0.440084 6 Au pz 51 -0.431312 3 Au px
  5052.  
  5053. Vector 114 Occ=0.000000D+00 E= 1.451233D-01
  5054. MO Center= -1.2D+00, -2.2D-01, -1.6D+00, r^2= 2.3D+01
  5055. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5056. ----- ------------ --------------- ----- ------------ ---------------
  5057. 54 1.387360 3 Au px 78 1.309120 4 Au pz
  5058. 186 -1.307877 9 Au px 187 1.266173 9 Au py
  5059. 56 -1.237427 3 Au pz 144 -0.848560 7 Au pz
  5060. 11 -0.592129 1 Au py 201 -0.531020 10 Au s
  5061. 100 0.487020 5 Au pz 77 -0.463893 4 Au py
  5062.  
  5063. Vector 115 Occ=0.000000D+00 E= 1.572361D-01
  5064. MO Center= 4.8D-01, 7.1D-01, -4.5D-01, r^2= 2.0D+01
  5065. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5066. ----- ------------ --------------- ----- ------------ ---------------
  5067. 56 1.376741 3 Au pz 77 1.371602 4 Au py
  5068. 186 1.086339 9 Au px 210 -1.013205 10 Au pz
  5069. 34 -0.976276 2 Au pz 187 -0.949151 9 Au py
  5070. 99 0.853511 5 Au py 55 0.784270 3 Au py
  5071. 164 0.780075 8 Au px 143 -0.732658 7 Au py
  5072.  
  5073. Vector 116 Occ=0.000000D+00 E= 1.609675D-01
  5074. MO Center= 4.9D-01, 2.9D-01, -1.3D+00, r^2= 2.4D+01
  5075. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5076. ----- ------------ --------------- ----- ------------ ---------------
  5077. 188 1.206212 9 Au pz 77 1.114997 4 Au py
  5078. 122 -0.995775 6 Au pz 210 -0.970786 10 Au pz
  5079. 186 -0.950785 9 Au px 56 -0.826796 3 Au pz
  5080. 120 -0.676656 6 Au px 99 0.660018 5 Au py
  5081. 121 -0.624976 6 Au py 201 -0.605306 10 Au s
  5082.  
  5083. Vector 117 Occ=0.000000D+00 E= 1.677241D-01
  5084. MO Center= 5.0D-01, 5.5D-03, -1.1D+00, r^2= 2.5D+01
  5085. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5086. ----- ------------ --------------- ----- ------------ ---------------
  5087. 187 1.515387 9 Au py 120 1.484977 6 Au px
  5088. 186 -1.487503 9 Au px 165 -1.428258 8 Au py
  5089. 56 1.015500 3 Au pz 142 1.018674 7 Au px
  5090. 210 0.598980 10 Au pz 77 -0.517999 4 Au py
  5091. 183 0.486210 9 Au px 121 -0.445397 6 Au py
  5092.  
  5093. Vector 118 Occ=0.000000D+00 E= 1.686562D-01
  5094. MO Center= -1.9D-01, -6.1D-01, -1.1D+00, r^2= 2.8D+01
  5095. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5096. ----- ------------ --------------- ----- ------------ ---------------
  5097. 78 2.374232 4 Au pz 34 -1.988345 2 Au pz
  5098. 77 -1.512989 4 Au py 100 -1.367762 5 Au pz
  5099. 32 -1.352373 2 Au px 165 1.251447 8 Au py
  5100. 186 -1.089339 9 Au px 11 -0.998681 1 Au py
  5101. 33 -1.002848 2 Au py 120 0.971252 6 Au px
  5102.  
  5103. Vector 119 Occ=0.000000D+00 E= 1.780396D-01
  5104. MO Center= -6.0D-01, -5.7D-01, -1.2D+00, r^2= 2.0D+01
  5105. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5106. ----- ------------ --------------- ----- ------------ ---------------
  5107. 165 1.640921 8 Au py 77 -1.017754 4 Au py
  5108. 78 0.951615 4 Au pz 210 0.882424 10 Au pz
  5109. 32 -0.825175 2 Au px 164 0.817285 8 Au px
  5110. 120 0.747735 6 Au px 100 -0.614059 5 Au pz
  5111. 34 -0.599336 2 Au pz 157 0.595198 8 Au s
  5112.  
  5113. Vector 120 Occ=0.000000D+00 E= 1.931042D-01
  5114. MO Center= -1.3D+00, -7.6D-01, -9.3D-01, r^2= 2.7D+01
  5115. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5116. ----- ------------ --------------- ----- ------------ ---------------
  5117. 56 2.501460 3 Au pz 78 -2.512584 4 Au pz
  5118. 54 -1.915924 3 Au px 187 -1.893188 9 Au py
  5119. 120 1.446743 6 Au px 99 -1.346061 5 Au py
  5120. 77 1.035843 4 Au py 11 0.949994 1 Au py
  5121. 144 0.940879 7 Au pz 55 0.808234 3 Au py
  5122.  
  5123. Vector 121 Occ=0.000000D+00 E= 1.986867D-01
  5124. MO Center= -6.8D-02, 1.5D-01, -6.9D-01, r^2= 2.4D+01
  5125. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5126. ----- ------------ --------------- ----- ------------ ---------------
  5127. 56 -1.684497 3 Au pz 54 1.576263 3 Au px
  5128. 187 1.493751 9 Au py 78 1.343024 4 Au pz
  5129. 144 -1.017865 7 Au pz 186 -0.968819 9 Au px
  5130. 69 0.805807 4 Au s 122 0.761916 6 Au pz
  5131. 120 -0.756922 6 Au px 142 -0.729796 7 Au px
  5132.  
  5133. Vector 122 Occ=0.000000D+00 E= 2.046548D-01
  5134. MO Center= 1.3D-01, -1.1D-01, -8.0D-02, r^2= 2.5D+01
  5135. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5136. ----- ------------ --------------- ----- ------------ ---------------
  5137. 78 3.766925 4 Au pz 56 -2.994319 3 Au pz
  5138. 54 2.411901 3 Au px 77 -2.263311 4 Au py
  5139. 165 2.164621 8 Au py 187 1.554565 9 Au py
  5140. 186 -1.234829 9 Au px 11 -1.199682 1 Au py
  5141. 120 -1.131631 6 Au px 210 1.135883 10 Au pz
  5142.  
  5143. Vector 123 Occ=0.000000D+00 E= 2.122931D-01
  5144. MO Center= 1.4D+00, 4.9D-03, -3.7D-01, r^2= 2.2D+01
  5145. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5146. ----- ------------ --------------- ----- ------------ ---------------
  5147. 142 0.883183 7 Au px 77 0.845462 4 Au py
  5148. 69 0.720754 4 Au s 78 -0.639974 4 Au pz
  5149. 157 -0.604120 8 Au s 47 0.589211 3 Au s
  5150. 210 -0.557129 10 Au pz 179 0.547007 9 Au s
  5151. 165 -0.531531 8 Au py 56 0.475382 3 Au pz
  5152.  
  5153. Vector 124 Occ=0.000000D+00 E= 2.167187D-01
  5154. MO Center= -3.4D-01, 5.3D-01, -1.7D-01, r^2= 2.5D+01
  5155. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5156. ----- ------------ --------------- ----- ------------ ---------------
  5157. 34 2.252571 2 Au pz 120 -1.992535 6 Au px
  5158. 32 1.387305 2 Au px 33 1.350489 2 Au py
  5159. 56 -1.316642 3 Au pz 100 1.264854 5 Au pz
  5160. 165 -1.207472 8 Au py 54 1.141779 3 Au px
  5161. 164 -1.087335 8 Au px 144 -0.947838 7 Au pz
  5162.  
  5163. Vector 125 Occ=0.000000D+00 E= 2.296821D-01
  5164. MO Center= -1.1D-01, 1.1D+00, -4.2D-01, r^2= 2.8D+01
  5165. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5166. ----- ------------ --------------- ----- ------------ ---------------
  5167. 208 1.495892 10 Au px 188 1.243647 9 Au pz
  5168. 77 1.002102 4 Au py 187 -0.795654 9 Au py
  5169. 76 -0.736045 4 Au px 166 -0.710907 8 Au pz
  5170. 33 0.702549 2 Au py 210 -0.683727 10 Au pz
  5171. 157 0.590887 8 Au s 99 -0.531335 5 Au py
  5172.  
  5173. Vector 126 Occ=0.000000D+00 E= 2.385696D-01
  5174. MO Center= 8.9D-01, -1.4D-01, -1.8D-01, r^2= 2.4D+01
  5175. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5176. ----- ------------ --------------- ----- ------------ ---------------
  5177. 187 1.436249 9 Au py 77 -0.888960 4 Au py
  5178. 78 0.784115 4 Au pz 122 -0.775536 6 Au pz
  5179. 188 -0.760539 9 Au pz 76 -0.718619 4 Au px
  5180. 121 -0.718775 6 Au py 135 0.650678 7 Au s
  5181. 164 0.629519 8 Au px 210 0.575831 10 Au pz
  5182.  
  5183. Vector 127 Occ=0.000000D+00 E= 2.439761D-01
  5184. MO Center= -5.3D-01, 2.6D-01, -1.0D-01, r^2= 2.4D+01
  5185. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5186. ----- ------------ --------------- ----- ------------ ---------------
  5187. 187 3.012918 9 Au py 34 -2.263931 2 Au pz
  5188. 120 1.963460 6 Au px 78 1.938598 4 Au pz
  5189. 77 -1.740745 4 Au py 32 -1.708035 2 Au px
  5190. 143 1.251043 7 Au py 186 -1.116366 9 Au px
  5191. 164 1.074217 8 Au px 55 -1.022087 3 Au py
  5192.  
  5193. Vector 128 Occ=0.000000D+00 E= 2.527404D-01
  5194. MO Center= 2.4D-01, -1.7D-01, -1.3D+00, r^2= 2.4D+01
  5195. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5196. ----- ------------ --------------- ----- ------------ ---------------
  5197. 120 2.364792 6 Au px 144 1.636046 7 Au pz
  5198. 54 -1.405199 3 Au px 55 1.357677 3 Au py
  5199. 56 1.326014 3 Au pz 166 -1.113804 8 Au pz
  5200. 188 -0.860487 9 Au pz 142 0.727353 7 Au px
  5201. 91 0.656577 5 Au s 210 0.625606 10 Au pz
  5202.  
  5203. Vector 129 Occ=0.000000D+00 E= 2.582988D-01
  5204. MO Center= 2.5D-02, 1.1D+00, -8.6D-02, r^2= 2.4D+01
  5205. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5206. ----- ------------ --------------- ----- ------------ ---------------
  5207. 78 4.420982 4 Au pz 77 -3.472040 4 Au py
  5208. 187 3.456923 9 Au py 56 -2.169728 3 Au pz
  5209. 54 1.683375 3 Au px 186 -1.568904 9 Au px
  5210. 144 -1.522568 7 Au pz 11 -1.366235 1 Au py
  5211. 34 -1.340279 2 Au pz 165 1.333466 8 Au py
  5212.  
  5213. Vector 130 Occ=0.000000D+00 E= 2.663541D-01
  5214. MO Center= 1.0D-01, 3.4D-02, 7.8D-02, r^2= 2.0D+01
  5215. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5216. ----- ------------ --------------- ----- ------------ ---------------
  5217. 78 1.179177 4 Au pz 77 -0.961070 4 Au py
  5218. 166 -0.884787 8 Au pz 187 0.823942 9 Au py
  5219. 91 0.791797 5 Au s 56 -0.654036 3 Au pz
  5220. 165 0.616903 8 Au py 55 -0.608858 3 Au py
  5221. 210 0.610266 10 Au pz 99 -0.583146 5 Au py
  5222.  
  5223. Vector 131 Occ=0.000000D+00 E= 2.716849D-01
  5224. MO Center= -1.2D+00, -5.0D-01, -5.0D-01, r^2= 2.2D+01
  5225. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5226. ----- ------------ --------------- ----- ------------ ---------------
  5227. 78 -1.831786 4 Au pz 56 1.749203 3 Au pz
  5228. 165 -1.256769 8 Au py 100 -1.242814 5 Au pz
  5229. 11 1.079476 1 Au py 122 1.073339 6 Au pz
  5230. 120 1.001668 6 Au px 55 0.825419 3 Au py
  5231. 166 0.747836 8 Au pz 186 -0.694179 9 Au px
  5232.  
  5233. Vector 132 Occ=0.000000D+00 E= 2.831139D-01
  5234. MO Center= 1.6D-04, 1.1D+00, -1.8D-01, r^2= 2.3D+01
  5235. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5236. ----- ------------ --------------- ----- ------------ ---------------
  5237. 56 1.597393 3 Au pz 187 -1.603263 9 Au py
  5238. 122 -1.462688 6 Au pz 165 1.235956 8 Au py
  5239. 54 -1.211264 3 Au px 208 1.100351 10 Au px
  5240. 186 1.071964 9 Au px 34 -0.866714 2 Au pz
  5241. 77 -0.849355 4 Au py 144 0.787175 7 Au pz
  5242.  
  5243. Vector 133 Occ=0.000000D+00 E= 2.921413D-01
  5244. MO Center= -8.0D-01, 3.2D-01, -6.1D-01, r^2= 2.7D+01
  5245. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5246. ----- ------------ --------------- ----- ------------ ---------------
  5247. 165 2.884330 8 Au py 32 -2.194985 2 Au px
  5248. 187 -1.947315 9 Au py 208 1.451950 10 Au px
  5249. 100 -1.433520 5 Au pz 34 -1.405601 2 Au pz
  5250. 56 1.266740 3 Au pz 33 -1.121152 2 Au py
  5251. 77 -0.975898 4 Au py 54 -0.936808 3 Au px
  5252.  
  5253. Vector 134 Occ=0.000000D+00 E= 2.934934D-01
  5254. MO Center= 7.7D-02, 2.5D-01, -3.3D-02, r^2= 2.7D+01
  5255. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5256. ----- ------------ --------------- ----- ------------ ---------------
  5257. 187 2.022063 9 Au py 120 1.953141 6 Au px
  5258. 78 1.479758 4 Au pz 34 -1.320570 2 Au pz
  5259. 33 -1.157097 2 Au py 166 1.102541 8 Au pz
  5260. 208 -0.962555 10 Au px 165 -0.874647 8 Au py
  5261. 100 -0.810692 5 Au pz 144 0.772905 7 Au pz
  5262.  
  5263. Vector 135 Occ=0.000000D+00 E= 2.965446D-01
  5264. MO Center= -4.5D-01, 3.3D-01, 8.0D-01, r^2= 2.5D+01
  5265. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5266. ----- ------------ --------------- ----- ------------ ---------------
  5267. 56 1.773319 3 Au pz 120 1.736192 6 Au px
  5268. 122 1.737351 6 Au pz 165 -1.685176 8 Au py
  5269. 34 -1.555446 2 Au pz 55 1.394771 3 Au py
  5270. 77 1.210299 4 Au py 32 -1.018909 2 Au px
  5271. 76 -0.994666 4 Au px 166 -0.861359 8 Au pz
  5272.  
  5273. Vector 136 Occ=0.000000D+00 E= 3.010356D-01
  5274. MO Center= 3.2D-01, 6.6D-01, 1.2D-01, r^2= 2.5D+01
  5275. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5276. ----- ------------ --------------- ----- ------------ ---------------
  5277. 165 3.481012 8 Au py 32 -2.388885 2 Au px
  5278. 34 -2.320721 2 Au pz 187 -2.010807 9 Au py
  5279. 188 -1.847866 9 Au pz 76 1.758832 4 Au px
  5280. 164 1.620433 8 Au px 78 1.457328 4 Au pz
  5281. 77 -1.261479 4 Au py 120 -1.250736 6 Au px
  5282.  
  5283. Vector 137 Occ=0.000000D+00 E= 3.167982D-01
  5284. MO Center= 4.5D-01, 2.9D-01, 1.7D-01, r^2= 2.5D+01
  5285. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5286. ----- ------------ --------------- ----- ------------ ---------------
  5287. 120 1.444986 6 Au px 143 1.361351 7 Au py
  5288. 208 1.314066 10 Au px 166 -1.211496 8 Au pz
  5289. 188 1.200289 9 Au pz 76 -1.148069 4 Au px
  5290. 47 -0.876120 3 Au s 186 -0.753879 9 Au px
  5291. 187 -0.750442 9 Au py 11 0.720227 1 Au py
  5292.  
  5293. Vector 138 Occ=0.000000D+00 E= 3.247825D-01
  5294. MO Center= 5.7D-01, 2.0D-01, 2.7D-01, r^2= 2.7D+01
  5295. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5296. ----- ------------ --------------- ----- ------------ ---------------
  5297. 78 -4.642434 4 Au pz 77 4.294462 4 Au py
  5298. 187 -4.173911 9 Au py 34 3.101801 2 Au pz
  5299. 186 2.456193 9 Au px 210 -2.346294 10 Au pz
  5300. 54 -2.183026 3 Au px 143 -1.712851 7 Au py
  5301. 56 1.618276 3 Au pz 120 -1.610715 6 Au px
  5302.  
  5303. Vector 139 Occ=0.000000D+00 E= 3.292111D-01
  5304. MO Center= -6.7D-02, 3.7D-02, 3.9D-01, r^2= 2.0D+01
  5305. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5306. ----- ------------ --------------- ----- ------------ ---------------
  5307. 56 4.975916 3 Au pz 34 -4.111779 2 Au pz
  5308. 120 3.579439 6 Au px 54 -2.203961 3 Au px
  5309. 10 -2.183656 1 Au px 33 -1.482092 2 Au py
  5310. 55 1.248401 3 Au py 144 1.139908 7 Au pz
  5311. 32 -1.104087 2 Au px 100 -0.886808 5 Au pz
  5312.  
  5313. Vector 140 Occ=0.000000D+00 E= 3.299048D-01
  5314. MO Center= 4.6D-01, -3.5D-02, 5.2D-01, r^2= 2.6D+01
  5315. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5316. ----- ------------ --------------- ----- ------------ ---------------
  5317. 165 1.289061 8 Au py 32 1.260776 2 Au px
  5318. 10 -0.986880 1 Au px 187 -0.937777 9 Au py
  5319. 208 0.898174 10 Au px 164 -0.782761 8 Au px
  5320. 34 -0.694077 2 Au pz 188 -0.645208 9 Au pz
  5321. 54 0.591985 3 Au px 33 -0.585318 2 Au py
  5322.  
  5323. Vector 141 Occ=0.000000D+00 E= 3.469367D-01
  5324. MO Center= -3.5D-01, 2.1D-01, 2.6D-01, r^2= 2.2D+01
  5325. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5326. ----- ------------ --------------- ----- ------------ ---------------
  5327. 56 3.134351 3 Au pz 34 -1.823418 2 Au pz
  5328. 166 1.365190 8 Au pz 10 -1.328072 1 Au px
  5329. 54 -1.303247 3 Au px 3 -1.092850 1 Au s
  5330. 165 1.035986 8 Au py 187 -1.004669 9 Au py
  5331. 120 0.887063 6 Au px 210 -0.654520 10 Au pz
  5332.  
  5333. Vector 142 Occ=0.000000D+00 E= 3.537324D-01
  5334. MO Center= -6.6D-01, 3.0D-02, 1.5D+00, r^2= 2.5D+01
  5335. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5336. ----- ------------ --------------- ----- ------------ ---------------
  5337. 34 4.789655 2 Au pz 56 -4.238081 3 Au pz
  5338. 120 -3.806689 6 Au px 10 2.476200 1 Au px
  5339. 32 2.156049 2 Au px 33 1.876228 2 Au py
  5340. 54 1.564273 3 Au px 77 -1.094096 4 Au py
  5341. 165 1.054661 8 Au py 91 0.976979 5 Au s
  5342.  
  5343. Vector 143 Occ=0.000000D+00 E= 3.588706D-01
  5344. MO Center= 2.5D-01, 2.8D-01, 2.0D-01, r^2= 2.4D+01
  5345. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5346. ----- ------------ --------------- ----- ------------ ---------------
  5347. 165 -2.717894 8 Au py 34 2.544985 2 Au pz
  5348. 164 -2.319607 8 Au px 78 -2.189235 4 Au pz
  5349. 32 1.948902 2 Au px 77 1.914282 4 Au py
  5350. 166 1.838874 8 Au pz 186 -1.654483 9 Au px
  5351. 188 -1.490088 9 Au pz 55 1.346969 3 Au py
  5352.  
  5353. Vector 144 Occ=0.000000D+00 E= 3.717537D-01
  5354. MO Center= 2.1D-01, 5.6D-02, 6.5D-01, r^2= 2.3D+01
  5355. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5356. ----- ------------ --------------- ----- ------------ ---------------
  5357. 34 5.489423 2 Au pz 56 -5.345342 3 Au pz
  5358. 32 3.678671 2 Au px 54 3.271037 3 Au px
  5359. 120 -2.659826 6 Au px 165 -2.645969 8 Au py
  5360. 186 -2.552519 9 Au px 187 2.451094 9 Au py
  5361. 164 -2.415273 8 Au px 10 2.161636 1 Au px
  5362.  
  5363. Vector 145 Occ=0.000000D+00 E= 3.783093D-01
  5364. MO Center= -2.1D-01, 1.0D-01, 1.6D+00, r^2= 2.6D+01
  5365. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5366. ----- ------------ --------------- ----- ------------ ---------------
  5367. 120 1.921952 6 Au px 165 -1.540317 8 Au py
  5368. 11 1.376634 1 Au py 56 1.305462 3 Au pz
  5369. 33 -1.096312 2 Au py 187 1.080001 9 Au py
  5370. 54 -1.051021 3 Au px 144 0.943419 7 Au pz
  5371. 208 -0.881615 10 Au px 78 -0.851735 4 Au pz
  5372.  
  5373. Vector 146 Occ=0.000000D+00 E= 3.825740D-01
  5374. MO Center= 6.3D-01, 4.0D-01, 9.9D-01, r^2= 2.4D+01
  5375. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5376. ----- ------------ --------------- ----- ------------ ---------------
  5377. 187 -2.259612 9 Au py 120 2.157818 6 Au px
  5378. 76 -2.009810 4 Au px 54 -1.849783 3 Au px
  5379. 56 1.842467 3 Au pz 32 -1.637702 2 Au px
  5380. 208 1.499190 10 Au px 34 -1.376871 2 Au pz
  5381. 55 1.338787 3 Au py 77 1.234596 4 Au py
  5382.  
  5383. Vector 147 Occ=0.000000D+00 E= 3.919197D-01
  5384. MO Center= 3.8D-01, -7.7D-02, 5.5D-01, r^2= 2.4D+01
  5385. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5386. ----- ------------ --------------- ----- ------------ ---------------
  5387. 164 1.389196 8 Au px 187 -1.376830 9 Au py
  5388. 56 -1.139622 3 Au pz 32 -1.020957 2 Au px
  5389. 121 -0.901690 6 Au py 135 -0.905184 7 Au s
  5390. 188 0.797085 9 Au pz 3 0.787746 1 Au s
  5391. 179 -0.782525 9 Au s 122 0.717777 6 Au pz
  5392.  
  5393. Vector 148 Occ=0.000000D+00 E= 3.984834D-01
  5394. MO Center= 4.3D-01, -7.7D-02, 1.3D+00, r^2= 2.5D+01
  5395. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5396. ----- ------------ --------------- ----- ------------ ---------------
  5397. 165 2.224996 8 Au py 78 1.680247 4 Au pz
  5398. 120 -1.676583 6 Au px 164 1.646407 8 Au px
  5399. 55 -1.456383 3 Au py 187 -1.379917 9 Au py
  5400. 32 -1.302629 2 Au px 54 1.291002 3 Au px
  5401. 166 1.127431 8 Au pz 100 -1.061769 5 Au pz
  5402.  
  5403. Vector 149 Occ=0.000000D+00 E= 4.088710D-01
  5404. MO Center= 5.9D-01, -1.5D-01, 1.7D+00, r^2= 2.2D+01
  5405. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5406. ----- ------------ --------------- ----- ------------ ---------------
  5407. 56 2.384902 3 Au pz 187 -1.490936 9 Au py
  5408. 164 1.112065 8 Au px 10 -1.084734 1 Au px
  5409. 78 -1.051446 4 Au pz 77 1.009973 4 Au py
  5410. 188 1.009803 9 Au pz 47 -0.887167 3 Au s
  5411. 166 -0.788845 8 Au pz 186 0.674975 9 Au px
  5412.  
  5413. Vector 150 Occ=0.000000D+00 E= 4.150824D-01
  5414. MO Center= 3.9D-01, -4.1D-01, 6.9D-01, r^2= 2.3D+01
  5415. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5416. ----- ------------ --------------- ----- ------------ ---------------
  5417. 120 6.064336 6 Au px 56 3.956409 3 Au pz
  5418. 54 -3.250047 3 Au px 165 -3.114882 8 Au py
  5419. 34 -1.843454 2 Au pz 78 -1.651534 4 Au pz
  5420. 187 1.502652 9 Au py 77 1.397961 4 Au py
  5421. 55 1.289571 3 Au py 121 -1.253165 6 Au py
  5422.  
  5423. Vector 151 Occ=0.000000D+00 E= 4.346492D-01
  5424. MO Center= 1.1D-01, -3.7D-01, 8.9D-01, r^2= 2.3D+01
  5425. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5426. ----- ------------ --------------- ----- ------------ ---------------
  5427. 78 1.973356 4 Au pz 186 -1.519543 9 Au px
  5428. 54 1.363394 3 Au px 56 -1.332842 3 Au pz
  5429. 32 -1.289289 2 Au px 55 -1.292386 3 Au py
  5430. 76 1.093682 4 Au px 143 1.064887 7 Au py
  5431. 25 0.841963 2 Au s 166 0.836661 8 Au pz
  5432.  
  5433. Vector 152 Occ=0.000000D+00 E= 4.433031D-01
  5434. MO Center= -1.0D+00, -7.2D-01, 9.7D-01, r^2= 2.2D+01
  5435. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5436. ----- ------------ --------------- ----- ------------ ---------------
  5437. 165 2.895580 8 Au py 187 -1.795683 9 Au py
  5438. 33 -1.757369 2 Au py 166 1.207669 8 Au pz
  5439. 78 1.167635 4 Au pz 100 -1.171612 5 Au pz
  5440. 120 -1.164087 6 Au px 56 -1.117646 3 Au pz
  5441. 208 1.116767 10 Au px 32 -0.893802 2 Au px
  5442.  
  5443. Vector 153 Occ=0.000000D+00 E= 4.628859D-01
  5444. MO Center= -1.0D-01, 2.1D-01, 1.6D+00, r^2= 1.8D+01
  5445. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5446. ----- ------------ --------------- ----- ------------ ---------------
  5447. 34 3.111565 2 Au pz 120 -3.015977 6 Au px
  5448. 32 1.791822 2 Au px 56 -1.683605 3 Au pz
  5449. 78 -1.553022 4 Au pz 10 1.445303 1 Au px
  5450. 54 1.171943 3 Au px 11 1.014304 1 Au py
  5451. 77 0.894339 4 Au py 187 -0.864400 9 Au py
  5452.  
  5453. Vector 154 Occ=0.000000D+00 E= 4.775444D-01
  5454. MO Center= 8.5D-02, -1.5D+00, -5.7D-01, r^2= 2.0D+01
  5455. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5456. ----- ------------ --------------- ----- ------------ ---------------
  5457. 120 7.045974 6 Au px 187 4.036739 9 Au py
  5458. 165 -2.894826 8 Au py 186 -2.852762 9 Au px
  5459. 164 -2.618107 8 Au px 33 -2.053946 2 Au py
  5460. 99 -1.519588 5 Au py 76 -1.428628 4 Au px
  5461. 78 1.354089 4 Au pz 34 -1.305063 2 Au pz
  5462.  
  5463. Vector 155 Occ=0.000000D+00 E= 4.837532D-01
  5464. MO Center= 2.2D-01, 1.2D-01, 6.7D-01, r^2= 1.9D+01
  5465. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5466. ----- ------------ --------------- ----- ------------ ---------------
  5467. 78 3.490099 4 Au pz 77 -2.368607 4 Au py
  5468. 165 2.270775 8 Au py 56 -2.176370 3 Au pz
  5469. 34 -1.537302 2 Au pz 69 -1.454447 4 Au s
  5470. 186 -1.341281 9 Au px 210 1.337294 10 Au pz
  5471. 187 1.259193 9 Au py 11 -1.200268 1 Au py
  5472.  
  5473. Vector 156 Occ=0.000000D+00 E= 4.930110D-01
  5474. MO Center= -7.7D-01, -4.3D-01, 7.7D-01, r^2= 2.0D+01
  5475. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5476. ----- ------------ --------------- ----- ------------ ---------------
  5477. 165 2.844633 8 Au py 34 -2.487229 2 Au pz
  5478. 56 1.971287 3 Au pz 54 -1.430089 3 Au px
  5479. 76 1.431940 4 Au px 33 1.413091 2 Au py
  5480. 78 1.365335 4 Au pz 77 -1.354183 4 Au py
  5481. 187 -1.322029 9 Au py 10 -1.289076 1 Au px
  5482.  
  5483. Vector 157 Occ=0.000000D+00 E= 5.165708D-01
  5484. MO Center= 9.3D-02, 2.0D-01, 7.7D-01, r^2= 1.6D+01
  5485. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5486. ----- ------------ --------------- ----- ------------ ---------------
  5487. 120 1.983336 6 Au px 34 -1.677193 2 Au pz
  5488. 56 1.662954 3 Au pz 165 1.457128 8 Au py
  5489. 55 1.243927 3 Au py 135 -0.917363 7 Au s
  5490. 208 0.886405 10 Au px 33 -0.846284 2 Au py
  5491. 10 -0.828704 1 Au px 187 -0.821465 9 Au py
  5492.  
  5493.  
  5494. ---------------------------------------------
  5495. Total Density - Mulliken Population Analysis
  5496. ---------------------------------------------
  5497.  
  5498. Atom Charge Shell Charges
  5499. ----------- ------ -------------------------------------------------------
  5500. 1 Au 19 15.07 2.11 0.18 1.28 3.67 1.80 -0.04 5.63 0.42
  5501. 2 Au 19 14.39 2.27 0.24 0.33 3.36 2.45 -0.60 5.96 0.38
  5502. 3 Au 19 14.49 2.31 0.18 0.88 3.57 2.50 -1.18 5.94 0.29
  5503. 4 Au 19 20.17 2.18 0.12 1.28 4.30 4.81 -0.17 6.41 1.22
  5504. 5 Au 19 21.70 2.11 0.55 1.17 4.75 5.07 0.10 6.32 1.62
  5505. 6 Au 19 18.41 1.68 0.49 0.31 4.05 4.88 -1.43 6.67 1.75
  5506. 7 Au 19 19.20 2.03 0.42 1.28 4.08 4.17 0.05 6.32 0.85
  5507. 8 Au 19 23.30 2.63 0.10 1.18 4.24 5.12 0.63 6.40 3.01
  5508. 9 Au 19 21.85 1.89 0.27 1.13 4.25 5.29 -0.15 6.66 2.52
  5509. 10 Au 19 21.59 1.49 0.39 1.27 4.78 4.48 0.39 6.47 2.32
  5510.  
  5511. -------------------------------------------
  5512. Total Density - Lowdin Population Analysis
  5513. -------------------------------------------
  5514.  
  5515. Atom Charge Shell Charges
  5516. ----------- ------ -------------------------------------------------------
  5517. 1 Au 19 14.71 1.27 0.78 0.66 3.66 1.70 0.20 5.35 1.08
  5518. 2 Au 19 15.90 1.42 0.92 0.53 3.35 2.25 0.43 5.63 1.37
  5519. 3 Au 19 15.86 1.44 0.92 0.54 3.56 2.05 0.36 5.62 1.37
  5520. 4 Au 19 19.28 1.27 0.90 0.70 4.30 3.29 0.56 6.13 2.11
  5521. 5 Au 19 20.56 1.45 1.03 0.94 4.75 3.64 0.31 6.15 2.30
  5522. 6 Au 19 19.80 1.13 0.89 0.88 4.06 3.28 0.52 6.40 2.65
  5523. 7 Au 19 18.61 1.43 0.96 0.91 4.08 3.19 0.31 6.12 1.62
  5524. 8 Au 19 22.12 1.52 0.95 0.96 4.24 3.65 0.93 6.31 3.56
  5525. 9 Au 19 21.49 1.28 0.78 1.05 4.24 3.60 0.76 6.45 3.34
  5526. 10 Au 19 21.66 1.27 0.71 0.97 4.80 3.60 0.65 6.35 3.32
  5527.  
  5528. center of mass
  5529. --------------
  5530. x = 0.00000000 y = -0.00000000 z = 0.00000000
  5531.  
  5532. moments of inertia (a.u.)
  5533. ------------------
  5534. 35109.072154670976 0.000000000000 0.000000000000
  5535. 0.000000000000 35109.072321671607 -0.000000000000
  5536. 0.000000000000 -0.000000000000 35109.072503583637
  5537.  
  5538. Multipole analysis of the density
  5539. ---------------------------------
  5540.  
  5541. L x y z total alpha beta nuclear
  5542. - - - - ----- ----- ---- -------
  5543. 0 0 0 0 -2.247621 -96.123810 -96.123810 190.000000
  5544.  
  5545. 1 1 0 0 14.810040 7.405020 7.405020 0.000000
  5546. 1 0 1 0 -44.503745 -22.251872 -22.251872 -0.000000
  5547. 1 0 0 1 83.467120 41.733560 41.733560 0.000000
  5548.  
  5549. 2 2 0 0 -552.296059 -1122.830133 -1122.830133 1693.364207
  5550. 2 1 1 0 -28.406476 -14.203238 -14.203238 0.000000
  5551. 2 1 0 1 -30.293019 -15.146510 -15.146510 0.000000
  5552. 2 0 2 0 -696.752500 -1195.058345 -1195.058345 1693.364191
  5553. 2 0 1 1 31.206206 15.603103 15.603103 -0.000000
  5554. 2 0 0 2 -374.019947 -1033.692060 -1033.692060 1693.364173
  5555.  
  5556. ------------------------------------------------------------------------
  5557. dft energy failed 0
  5558. ------------------------------------------------------------------------
  5559. ------------------------------------------------------------------------
  5560. current input line :
  5561. 48: task dft energy
  5562. ------------------------------------------------------------------------
  5563. ------------------------------------------------------------------------
  5564. This type of error is most commonly associated with calculations not reaching
  5565. convergence criteria
  5566. ------------------------------------------------------------------------
  5567. For more information see the NWChem manual at
  5568. http://www.nwchem-sw.org/index.php/NWChem_Documentation
  5569.  
  5570.  
  5571. For further details see manual section:
  5572.  
  5573.  
  5574.  
  5575.  
  5576. 0:0:dft energy failed:: -1
  5577. (rank:0 hostname:jrc0114 pid:3003):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
RAW Paste Data