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water molden

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Mar 21st, 2022
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  1. [Molden Format]
  2. [Title]
  3. Molden file created by orca_2mkl for BaseName=water
  4.  
  5. [Atoms] AU
  6. O 1 8 0.0000000000 0.0000000000 0.0000000000
  7. H 2 1 1.8897261339 0.0000000000 0.0000000000
  8. H 3 1 -1.8897261339 0.0000000000 0.0000000000
  9. [GTO]
  10. 1 0
  11. s 5 1.0
  12. 2266.1767785000 -1.2615859742
  13. 340.8701019100 -2.2748500410
  14. 77.3631351670 -3.3479623295
  15. 21.4796449400 -3.3299980531
  16. 6.6589433124 -1.3203828288
  17. s 1 1.0
  18. 0.8097597567 0.6083832301
  19. s 1 1.0
  20. 0.2553077223 0.2559811911
  21. p 3 1.0
  22. 17.7215043170 3.2460107647
  23. 3.8635505440 2.5734959178
  24. 1.0480920883 1.1208372892
  25. p 1 1.0
  26. 0.2764154441 0.2856886381
  27. d 1 1.0
  28. 1.2000000000 3.9222679946
  29.  
  30. 2 0
  31. s 3 1.0
  32. 13.0107010000 0.1634903973
  33. 1.9622572000 0.2773515506
  34. 0.4445379600 0.3157501448
  35. s 1 1.0
  36. 0.1219496200 0.1470772262
  37. p 1 1.0
  38. 0.8000000000 1.0784563492
  39.  
  40. 3 0
  41. s 3 1.0
  42. 13.0107010000 0.1634903973
  43. 1.9622572000 0.2773515506
  44. 0.4445379600 0.3157501448
  45. s 1 1.0
  46. 0.1219496200 0.1470772262
  47. p 1 1.0
  48. 0.8000000000 1.0784563492
  49.  
  50. [5D]
  51. [7F]
  52. [9G]
  53. [MO]
  54. Sym= 1a
  55. Ene= -1.86934646117604E+01
  56. Spin= Alpha
  57. Occup= 1.000000
  58. 1 0.988543404338
  59. 2 -0.040414624268
  60. 3 0.014763527375
  61. 4 -0.000000000000
  62. 5 -0.000000000000
  63. 6 -0.000000000000
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  66. 9 0.000000000000
  67. 10 0.001386298527
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  70. 13 -0.002401139484
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  72. 15 0.002664757887
  73. 16 -0.002771038777
  74. 17 -0.003603998329
  75. 18 0.000000000000
  76. 19 -0.000000000000
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  80. 23 0.000000000000
  81. 24 -0.000000000000
  82. Sym= 1a
  83. Ene= -8.24790651031000E-01
  84. Spin= Alpha
  85. Occup= 1.000000
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  87. 2 -0.558852141039
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  89. 4 -0.000000000000
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  108. 23 0.000000000000
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  110. Sym= 1a
  111. Ene= -4.95265305621079E-01
  112. Spin= Alpha
  113. Occup= 1.000000
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  116. 3 -0.000000000000
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  128. 15 0.364036710741
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  138. Sym= 1a
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  140. Spin= Alpha
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  166. Sym= 1a
  167. Ene= -1.98664772410549E-01
  168. Spin= Alpha
  169. Occup= 1.000000
  170. 1 -0.000000000003
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  172. 3 -0.000000000077
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  174. 5 -0.627337324268
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  196. Spin= Alpha
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  199. 2 0.258599886100
  200. 3 1.020818612111
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  215. 18 -0.000000000002
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  220. 23 -0.000000000002
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  222. Sym= 1a
  223. Ene= 1.08193261150513E-01
  224. Spin= Alpha
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  236. 11 0.000000000000
  237. 12 -0.000000000000
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  240. 15 0.065194823723
  241. 16 1.131725904075
  242. 17 0.010184075690
  243. 18 -0.000000000000
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  250. Sym= 1a
  251. Ene= 3.73164277722115E-01
  252. Spin= Alpha
  253. Occup= 0.000000
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  255. 2 0.133517639503
  256. 3 -0.135391334255
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  264. 11 -0.000000000000
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  266. 13 -0.083769183807
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  268. 15 -0.882466126366
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  278. Sym= 1a
  279. Ene= 6.69661801249215E-01
  280. Spin= Alpha
  281. Occup= 0.000000
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  304. 23 -0.000000000002
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  306. Sym= 1a
  307. Ene= 8.94915670230892E-01
  308. Spin= Alpha
  309. Occup= 0.000000
  310. 1 0.000000000014
  311. 2 0.000000000090
  312. 3 -0.000000000151
  313. 4 0.000000000000
  314. 5 0.970272325137
  315. 6 -0.002405173914
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  332. 23 -0.040917539353
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  334. Sym= 1a
  335. Ene= 8.94915670232657E-01
  336. Spin= Alpha
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  364. Spin= Alpha
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  1357. 12 0.000000000000
  1358. 13 -0.000000000000
  1359. 14 -0.057045758543
  1360. 15 -0.000000000000
  1361. 16 -0.000000000000
  1362. 17 0.000000000000
  1363. 18 0.022657044157
  1364. 19 0.426658637722
  1365. 20 0.000000000000
  1366. 21 0.000000000000
  1367. 22 0.000000000000
  1368. 23 -0.022657044157
  1369. 24 -0.426658637722
  1370. Sym= 1a
  1371. Ene= 4.07416133342754E+00
  1372. Spin=Beta
  1373. Occup= 0.000000
  1374. 1 -0.086874560036
  1375. 2 -0.193676830802
  1376. 3 -1.665949751657
  1377. 4 0.000000000000
  1378. 5 0.000000000001
  1379. 6 -0.000000000000
  1380. 7 0.000000000000
  1381. 8 0.000000000000
  1382. 9 -0.000000000000
  1383. 10 0.735820897577
  1384. 11 0.000000000000
  1385. 12 -0.000000000000
  1386. 13 -1.274479179874
  1387. 14 0.000000000000
  1388. 15 0.989117019088
  1389. 16 0.194973293968
  1390. 17 -0.902049284052
  1391. 18 -0.000000000000
  1392. 19 0.000000000000
  1393. 20 0.989117019088
  1394. 21 0.194973293968
  1395. 22 0.902049284052
  1396. 23 -0.000000000000
  1397. 24 0.000000000000
  1398.  
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