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NWChem CCSDT polar small

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Oct 11th, 2014
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  1. CCSDT Linear Response polarizability / au
  2. Frequency = 0.0000000 / au
  3. Wavelength = Infinity / nm
  4. -------------------------------------------------------|-----------------------------------------------
  5. atomic units (bohr^3) | angstroms^3
  6. X Y Z | X Y Z
  7. -------------------------------------------------------|-----------------------------------------------
  8. X 10.0526775 0.0000000 -0.0000000 | 1.4896534 0.0000000 -0.0000000
  9. Y 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
  10. Z -0.0000000 0.0000000 14.8147732 | -0.0000000 0.0000000 2.1953234
  11. -------------------------------------------------------|-----------------------------------------------
  12. Eigs = 10.0526775 0.0000000 14.8147732 | 1.4896534 0.0000000 2.1953234
  13. Isotropic = 8.2891502 | 1.2283256
  14. Anisotropic = 13.0998356 | 1.9411958
  15. -------------------------------------------------------|-----------------------------------------------
  16.  
  17. CCSDT Linear Response polarizability / au
  18. Frequency = 0.0885585 / au
  19. Wavelength = 514.4999955 / nm
  20. -------------------------------------------------------|-----------------------------------------------
  21. atomic units (bohr^3) | angstroms^3
  22. X Y Z | X Y Z
  23. -------------------------------------------------------|-----------------------------------------------
  24. X 10.2388362 0.0000000 -0.0000000 | 1.5172393 0.0000000 -0.0000000
  25. Y 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
  26. Z -0.0000000 0.0000000 15.1433949 | -0.0000000 0.0000000 2.2440201
  27. -------------------------------------------------------|-----------------------------------------------
  28. Eigs = 10.2388362 0.0000000 15.1433949 | 1.5172393 0.0000000 2.2440201
  29. Isotropic = 8.4607437 | 1.2537531
  30. Anisotropic = 13.3830279 | 1.9831606
  31. -------------------------------------------------------|-----------------------------------------------
  32.  
  33. CCSDT Linear Response polarizability / au
  34. Frequency = 0.1045511 / au
  35. Wavelength = 435.7999976 / nm
  36. -------------------------------------------------------|-----------------------------------------------
  37. atomic units (bohr^3) | angstroms^3
  38. X Y Z | X Y Z
  39. -------------------------------------------------------|-----------------------------------------------
  40. X 10.3149386 0.0000000 -0.0000000 | 1.5285165 0.0000000 -0.0000000
  41. Y 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
  42. Z -0.0000000 0.0000000 15.2779014 | -0.0000000 0.0000000 2.2639519
  43. -------------------------------------------------------|-----------------------------------------------
  44. Eigs = 10.3149386 0.0000000 15.2779014 | 1.5285165 0.0000000 2.2639519
  45. Isotropic = 8.5309467 | 1.2641561
  46. Anisotropic = 13.4989487 | 2.0003382
  47. -------------------------------------------------------|-----------------------------------------------
  48.  
  49. CCSDT Linear Response polarizability / au
  50. Frequency = 0.1297732 / au
  51. Wavelength = 351.1000003 / nm
  52. -------------------------------------------------------|-----------------------------------------------
  53. atomic units (bohr^3) | angstroms^3
  54. X Y Z | X Y Z
  55. -------------------------------------------------------|-----------------------------------------------
  56. X 10.4652870 0.0000000 -0.0000000 | 1.5507959 0.0000000 -0.0000000
  57. Y 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
  58. Z -0.0000000 0.0000000 15.5438891 | -0.0000000 0.0000000 2.3033672
  59. -------------------------------------------------------|-----------------------------------------------
  60. Eigs = 10.4652870 0.0000000 15.5438891 | 1.5507959 0.0000000 2.3033672
  61. Isotropic = 8.6697254 | 1.2847210
  62. Anisotropic = 13.7281995 | 2.0343097
  63. -------------------------------------------------------|-----------------------------------------------
  64.  
  65. CCSDT Linear Response polarizability / au
  66. Frequency = 0.1518778 / au
  67. Wavelength = 300.0000066 / nm
  68. -------------------------------------------------------|-----------------------------------------------
  69. atomic units (bohr^3) | angstroms^3
  70. X Y Z | X Y Z
  71. -------------------------------------------------------|-----------------------------------------------
  72. X 10.6307921 0.0000000 -0.0000000 | 1.5753212 0.0000000 -0.0000000
  73. Y 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
  74. Z -0.0000000 0.0000000 15.8370473 | -0.0000000 0.0000000 2.3468088
  75. -------------------------------------------------------|-----------------------------------------------
  76. Eigs = 10.6307921 0.0000000 15.8370473 | 1.5753212 0.0000000 2.3468088
  77. Isotropic = 8.8226131 | 1.3073767
  78. Anisotropic = 13.9808959 | 2.0717555
  79. -------------------------------------------------------|-----------------------------------------------
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