(Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98352) BD ( 1)Si 1 - H 2 ( 37.85%) 0.6152*Si 1 s( 25.97%)p 2.79( 72.45%)d 0.06( 1.59%) 0.0000 0.0000 0.5096 0.0015 -0.0036 0.0000 -0.0002 -0.5201 0.0012 -0.0006 0.0000 -0.0001 0.6738 -0.0010 -0.0031 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1115 0.0067 0.0000 0.0000 0.0000 0.0000 -0.0206 -0.0048 -0.0541 0.0038 ( 62.15%) 0.7884* H 2 s(100.00%) 1.0000 -0.0035 -0.0003 2. (1.98170) BD ( 1)Si 1 - H 3 ( 37.39%) 0.6115*Si 1 s( 25.38%)p 2.87( 72.93%)d 0.07( 1.69%) 0.0000 0.0000 0.5037 -0.0096 -0.0010 0.0000 -0.0001 -0.1287 -0.0087 0.0024 0.0002 0.0000 -0.4731 -0.0003 0.0007 -0.0001 0.0000 0.6992 0.0009 -0.0040 0.0001 0.0210 -0.0058 -0.0370 0.0056 -0.0985 0.0071 -0.0404 0.0010 0.0602 0.0001 ( 62.61%) 0.7913* H 3 s(100.00%) 1.0000 -0.0040 -0.0002 3. (1.98170) BD ( 1)Si 1 - H 4 ( 37.39%) 0.6115*Si 1 s( 25.38%)p 2.87( 72.93%)d 0.07( 1.69%) 0.0000 0.0000 0.5037 -0.0096 -0.0010 0.0000 -0.0001 -0.1287 -0.0087 0.0024 0.0002 0.0000 -0.4731 -0.0003 0.0007 -0.0001 0.0000 -0.6992 -0.0009 0.0040 -0.0001 0.0210 -0.0058 0.0370 -0.0056 0.0985 -0.0071 -0.0404 0.0010 0.0602 0.0001 ( 62.61%) 0.7913* H 4 s(100.00%) 1.0000 -0.0040 -0.0002 4. (1.98947) BD ( 1)Si 1 - O 5 ( 13.66%) 0.3696*Si 1 s( 23.19%)p 3.24( 75.07%)d 0.07( 1.73%) 0.0000 -0.0001 -0.4802 -0.0355 -0.0105 -0.0001 -0.0001 -0.8210 -0.0105 -0.0174 0.0029 0.0000 -0.2753 -0.0192 -0.0109 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0328 -0.0532 0.0000 0.0000 0.0000 0.0000 -0.0850 -0.0496 0.0431 0.0437 ( 86.34%) 0.9292* O 5 s( 42.27%)p 1.36( 57.60%)d 0.00( 0.13%) 0.0001 -0.6501 0.0048 0.0000 0.7063 0.0162 0.0003 0.2772 0.0033 -0.0021 0.0000 0.0000 0.0000 -0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0006 0.0188 0.0000 5. (1.98947) BD ( 1) O 5 -Si 6 ( 86.34%) 0.9292* O 5 s( 42.27%)p 1.36( 57.60%)d 0.00( 0.13%) -0.0001 0.6501 -0.0048 0.0000 0.7063 0.0162 0.0003 -0.2772 -0.0033 0.0021 0.0000 0.0000 0.0000 -0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 0.0006 -0.0188 0.0000 ( 13.66%) 0.3696*Si 6 s( 23.19%)p 3.24( 75.07%)d 0.07( 1.73%) 0.0000 0.0001 0.4802 0.0355 0.0105 0.0001 -0.0001 -0.8210 -0.0105 -0.0174 0.0029 0.0000 0.2753 0.0192 0.0109 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0328 -0.0532 0.0000 0.0000 0.0000 0.0000 0.0850 0.0496 -0.0431 -0.0437 6. (1.98170) BD ( 1)Si 6 - H 7 ( 37.39%) 0.6115*Si 6 s( 25.38%)p 2.87( 72.93%)d 0.07( 1.69%) 0.0000 0.0000 0.5037 -0.0096 -0.0010 0.0000 0.0001 0.1287 0.0087 -0.0024 -0.0002 0.0000 -0.4731 -0.0003 0.0007 -0.0001 0.0000 -0.6992 -0.0009 0.0040 -0.0001 -0.0210 0.0058 -0.0370 0.0056 0.0985 -0.0071 -0.0404 0.0010 0.0602 0.0001 ( 62.61%) 0.7913* H 7 s(100.00%) 1.0000 -0.0040 -0.0002 7. (1.98352) BD ( 1)Si 6 - H 8 ( 37.85%) 0.6152*Si 6 s( 25.97%)p 2.79( 72.45%)d 0.06( 1.59%) 0.0000 0.0000 0.5096 0.0015 -0.0036 0.0000 0.0002 0.5201 -0.0012 0.0006 0.0000 -0.0001 0.6738 -0.0010 -0.0031 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.1115 -0.0067 0.0000 0.0000 0.0000 0.0000 -0.0206 -0.0048 -0.0541 0.0038 ( 62.15%) 0.7884* H 8 s(100.00%) 1.0000 -0.0035 -0.0003 8. (1.98170) BD ( 1)Si 6 - H 9 ( 37.39%) 0.6115*Si 6 s( 25.38%)p 2.87( 72.93%)d 0.07( 1.69%) 0.0000 0.0000 0.5037 -0.0096 -0.0010 0.0000 0.0001 0.1287 0.0087 -0.0024 -0.0002 0.0000 -0.4731 -0.0003 0.0007 -0.0001 0.0000 0.6992 0.0009 -0.0040 0.0001 -0.0210 0.0058 0.0370 -0.0056 -0.0985 0.0071 -0.0404 0.0010 0.0602 0.0001 ( 62.61%) 0.7913* H 9 s(100.00%) 1.0000 -0.0040 -0.0002 9. (2.00000) CR ( 1)Si 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99902) CR ( 2)Si 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99978) CR ( 3)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99990) CR ( 4)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 5)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99979) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 1)Si 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99902) CR ( 2)Si 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99978) CR ( 3)Si 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99990) CR ( 4)Si 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99993) CR ( 5)Si 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.94086) LP ( 1) O 5 s( 15.38%)p 5.50( 84.52%)d 0.01( 0.10%) 0.0001 0.3919 0.0135 0.0000 0.0000 0.0000 0.0000 0.9193 -0.0117 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0285 0.0004 0.0145 -0.0013 21. (1.93082) LP ( 2) O 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0112 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0270 0.0009 0.0000 0.0000 0.0000 0.0000 22. (0.00504) RY*( 1)Si 1 s( 0.59%)p10.01( 5.95%)d99.99( 93.46%) 0.0000 0.0000 0.0069 0.0688 0.0340 -0.0011 0.0000 -0.0042 -0.0492 -0.0996 0.0030 0.0000 0.1345 -0.1586 0.0618 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.7112 0.0159 0.0000 0.0000 0.0000 0.0000 -0.4099 -0.1529 0.4791 -0.0871 23. (0.00439) RY*( 2)Si 1 s( 0.00%)p 1.00( 5.39%)d17.54( 94.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1262 -0.1259 0.1483 0.0127 0.0000 0.0000 0.7220 0.1695 0.6288 0.0262 0.0000 0.0000 0.0000 0.0000 24. (0.00197) RY*( 3)Si 1 s( 18.46%)p 2.39( 44.06%)d 2.03( 37.48%) 0.0000 0.0000 -0.0137 0.4216 -0.0817 0.0001 0.0000 -0.0922 0.5259 0.0182 -0.0074 0.0000 -0.0132 0.3688 0.1364 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.1304 0.3012 0.0000 0.0000 0.0000 0.0000 0.3969 0.0175 0.2048 -0.2593 25. (0.00033) RY*( 4)Si 1 s( 42.30%)p 0.61( 25.83%)d 0.75( 31.87%) 0.0000 0.0000 -0.0016 0.6276 -0.1707 -0.0005 0.0000 0.0512 0.3562 0.0862 0.0397 0.0000 -0.0210 -0.3234 -0.1171 -0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2039 -0.1631 0.0000 0.0000 0.0000 0.0000 -0.4455 0.0255 -0.1418 0.1767 26. (0.00006) RY*( 5)Si 1 s( 0.00%)p 1.00( 62.54%)d 0.60( 37.46%) 27. (0.00005) RY*( 6)Si 1 s( 2.77%)p28.40( 78.78%)d 6.65( 18.44%) 28. (0.00005) RY*( 7)Si 1 s( 0.67%)p19.87( 13.40%)d99.99( 85.93%) 29. (0.00002) RY*( 8)Si 1 s( 4.89%)p 2.11( 10.33%)d17.32( 84.77%) 30. (0.00000) RY*( 9)Si 1 s( 0.01%)p99.99( 99.89%)d 6.56( 0.09%) 31. (0.00000) RY*(10)Si 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 32. (0.00000) RY*(11)Si 1 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 33. (0.00000) RY*(12)Si 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 34. (0.00000) RY*(13)Si 1 s( 35.11%)p 1.30( 45.72%)d 0.55( 19.17%) 35. (0.00000) RY*(14)Si 1 s( 1.46%)p 7.61( 11.13%)d59.78( 87.41%) 36. (0.00000) RY*(15)Si 1 s( 0.49%)p99.99( 81.03%)d37.38( 18.48%) 37. (0.00000) RY*(16)Si 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 38. (0.00001) RY*(17)Si 1 s( 0.00%)p 1.00( 24.54%)d 3.07( 75.46%) 39. (0.00000) RY*(18)Si 1 s( 0.00%)p 1.00( 10.35%)d 8.66( 89.65%) 40. (0.00000) RY*(19)Si 1 s( 0.10%)p99.99( 98.96%)d 9.62( 0.94%) 41. (0.00000) RY*(20)Si 1 s( 91.50%)p 0.01( 1.15%)d 0.08( 7.35%) 42. (0.00000) RY*(21)Si 1 s( 1.22%)p69.36( 84.91%)d11.33( 13.87%) 43. (0.00000) RY*(22)Si 1 s( 0.47%)p 6.88( 3.25%)d99.99( 96.28%) 44. (0.00110) RY*( 1) H 2 s(100.00%) 0.0035 1.0000 0.0012 45. (0.00006) RY*( 2) H 2 s(100.00%) 46. (0.00125) RY*( 1) H 3 s(100.00%) 0.0040 1.0000 0.0009 47. (0.00005) RY*( 2) H 3 s(100.00%) 48. (0.00125) RY*( 1) H 4 s(100.00%) 0.0040 1.0000 0.0009 49. (0.00005) RY*( 2) H 4 s(100.00%) 50. (0.00025) RY*( 1) O 5 s( 0.12%)p99.99( 82.55%)d99.99( 17.33%) 0.0000 0.0204 -0.0131 0.0249 0.0000 0.0000 0.0000 0.0117 0.9084 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3596 -0.1271 0.1620 0.0396 51. (0.00020) RY*( 2) O 5 s( 0.00%)p 1.00( 93.61%)d 0.07( 6.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0176 0.9666 0.0380 0.0000 0.0000 0.0000 0.0000 0.2528 0.0049 0.0000 0.0000 0.0000 0.0000 52. (0.00011) RY*( 3) O 5 s( 0.00%)p 1.00( 96.38%)d 0.04( 3.62%) 0.0000 0.0000 0.0000 0.0000 -0.0212 0.9793 0.0664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0324 -0.1875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (0.00007) RY*( 4) O 5 s( 0.00%)p 1.00( 4.90%)d19.39( 95.10%) 54. (0.00005) RY*( 5) O 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 55. (0.00001) RY*( 6) O 5 s( 0.13%)p99.99( 13.47%)d99.99( 86.40%) 56. (0.00001) RY*( 7) O 5 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.00%) 57. (0.00000) RY*( 8) O 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 58. (0.00000) RY*( 9) O 5 s( 0.00%)p 1.00( 94.91%)d 0.05( 5.09%) 59. (0.00000) RY*(10) O 5 s( 0.00%)p 1.00( 3.98%)d24.14( 96.02%) 60. (0.00000) RY*(11) O 5 s( 99.85%)p 0.00( 0.01%)d 0.00( 0.14%) 61. (0.00000) RY*(12) O 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 62. (0.00000) RY*(13) O 5 s( 0.00%)p 1.00( 6.47%)d14.45( 93.53%) 63. (0.00000) RY*(14) O 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 64. (0.00000) RY*(15) O 5 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 65. (0.00000) RY*(16) O 5 s( 0.00%)p 1.00( 2.23%)d43.88( 97.77%) 66. (0.00001) RY*(17) O 5 s( 0.02%)p93.92( 2.31%)d99.99( 97.66%) 67. (0.00000) RY*(18) O 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 68. (0.00504) RY*( 1)Si 6 s( 0.59%)p10.01( 5.95%)d99.99( 93.46%) 0.0000 0.0000 0.0069 0.0688 0.0340 -0.0011 0.0000 0.0042 0.0492 0.0996 -0.0030 0.0000 0.1345 -0.1586 0.0618 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7112 -0.0159 0.0000 0.0000 0.0000 0.0000 -0.4099 -0.1529 0.4791 -0.0871 69. (0.00439) RY*( 2)Si 6 s( 0.00%)p 1.00( 5.39%)d17.54( 94.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1262 0.1259 -0.1483 -0.0127 0.0000 0.0000 0.7220 0.1695 -0.6288 -0.0262 0.0000 0.0000 0.0000 0.0000 70. (0.00197) RY*( 3)Si 6 s( 18.46%)p 2.39( 44.06%)d 2.03( 37.48%) 0.0000 0.0000 -0.0137 0.4216 -0.0817 0.0001 0.0000 0.0922 -0.5259 -0.0182 0.0074 0.0000 -0.0132 0.3688 0.1364 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1304 -0.3012 0.0000 0.0000 0.0000 0.0000 0.3969 0.0175 0.2048 -0.2593 71. (0.00033) RY*( 4)Si 6 s( 42.30%)p 0.61( 25.83%)d 0.75( 31.87%) 0.0000 0.0000 -0.0016 0.6276 -0.1707 -0.0005 0.0000 -0.0512 -0.3562 -0.0862 -0.0397 0.0000 -0.0210 -0.3234 -0.1171 -0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.2039 0.1631 0.0000 0.0000 0.0000 0.0000 -0.4455 0.0255 -0.1418 0.1767 72. (0.00006) RY*( 5)Si 6 s( 0.00%)p 1.00( 62.54%)d 0.60( 37.46%) 73. (0.00005) RY*( 6)Si 6 s( 2.77%)p28.40( 78.78%)d 6.65( 18.44%) 74. (0.00005) RY*( 7)Si 6 s( 0.67%)p19.87( 13.40%)d99.99( 85.93%) 75. (0.00002) RY*( 8)Si 6 s( 4.89%)p 2.11( 10.33%)d17.32( 84.77%) 76. (0.00000) RY*( 9)Si 6 s( 0.01%)p99.99( 99.89%)d 6.56( 0.09%) 77. (0.00000) RY*(10)Si 6 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 78. (0.00000) RY*(11)Si 6 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 79. (0.00000) RY*(12)Si 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 80. (0.00000) RY*(13)Si 6 s( 35.11%)p 1.30( 45.72%)d 0.55( 19.17%) 81. (0.00000) RY*(14)Si 6 s( 1.46%)p 7.61( 11.13%)d59.78( 87.41%) 82. (0.00000) RY*(15)Si 6 s( 0.49%)p99.99( 81.03%)d37.38( 18.48%) 83. (0.00000) RY*(16)Si 6 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 84. (0.00001) RY*(17)Si 6 s( 0.00%)p 1.00( 24.54%)d 3.07( 75.46%) 85. (0.00000) RY*(18)Si 6 s( 0.00%)p 1.00( 10.35%)d 8.66( 89.65%) 86. (0.00000) RY*(19)Si 6 s( 0.10%)p99.99( 98.96%)d 9.62( 0.94%) 87. (0.00000) RY*(20)Si 6 s( 91.50%)p 0.01( 1.15%)d 0.08( 7.35%) 88. (0.00000) RY*(21)Si 6 s( 1.22%)p69.36( 84.91%)d11.33( 13.87%) 89. (0.00000) RY*(22)Si 6 s( 0.47%)p 6.88( 3.25%)d99.99( 96.28%) 90. (0.00125) RY*( 1) H 7 s(100.00%) 0.0040 1.0000 0.0009 91. (0.00005) RY*( 2) H 7 s(100.00%) 92. (0.00110) RY*( 1) H 8 s(100.00%) 0.0035 1.0000 0.0012 93. (0.00006) RY*( 2) H 8 s(100.00%) 94. (0.00125) RY*( 1) H 9 s(100.00%) 0.0040 1.0000 0.0009 95. (0.00005) RY*( 2) H 9 s(100.00%) 96. (0.02615) BD*( 1)Si 1 - H 2 ( 62.15%) 0.7884*Si 1 s( 25.97%)p 2.79( 72.45%)d 0.06( 1.59%) 0.0000 0.0000 0.5096 0.0015 -0.0036 0.0000 -0.0002 -0.5201 0.0012 -0.0006 0.0000 -0.0001 0.6738 -0.0010 -0.0031 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1115 0.0067 0.0000 0.0000 0.0000 0.0000 -0.0206 -0.0048 -0.0541 0.0038 ( 37.85%) -0.6152* H 2 s(100.00%) 1.0000 -0.0035 -0.0003 97. (0.03227) BD*( 1)Si 1 - H 3 ( 62.61%) 0.7913*Si 1 s( 25.38%)p 2.87( 72.93%)d 0.07( 1.69%) 0.0000 0.0000 0.5037 -0.0096 -0.0010 0.0000 -0.0001 -0.1287 -0.0087 0.0024 0.0002 0.0000 -0.4731 -0.0003 0.0007 -0.0001 0.0000 0.6992 0.0009 -0.0040 0.0001 0.0210 -0.0058 -0.0370 0.0056 -0.0985 0.0071 -0.0404 0.0010 0.0602 0.0001 ( 37.39%) -0.6115* H 3 s(100.00%) 1.0000 -0.0040 -0.0002 98. (0.03227) BD*( 1)Si 1 - H 4 ( 62.61%) 0.7913*Si 1 s( 25.38%)p 2.87( 72.93%)d 0.07( 1.69%) 0.0000 0.0000 0.5037 -0.0096 -0.0010 0.0000 -0.0001 -0.1287 -0.0087 0.0024 0.0002 0.0000 -0.4731 -0.0003 0.0007 -0.0001 0.0000 -0.6992 -0.0009 0.0040 -0.0001 0.0210 -0.0058 0.0370 -0.0056 0.0985 -0.0071 -0.0404 0.0010 0.0602 0.0001 ( 37.39%) -0.6115* H 4 s(100.00%) 1.0000 -0.0040 -0.0002 99. (0.02252) BD*( 1)Si 1 - O 5 ( 86.34%) 0.9292*Si 1 s( 23.19%)p 3.24( 75.07%)d 0.07( 1.73%) 0.0000 -0.0001 -0.4802 -0.0355 -0.0105 -0.0001 -0.0001 -0.8210 -0.0105 -0.0174 0.0029 0.0000 -0.2753 -0.0192 -0.0109 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0328 -0.0532 0.0000 0.0000 0.0000 0.0000 -0.0850 -0.0496 0.0431 0.0437 ( 13.66%) -0.3696* O 5 s( 42.27%)p 1.36( 57.60%)d 0.00( 0.13%) 0.0001 -0.6501 0.0048 0.0000 0.7063 0.0162 0.0003 0.2772 0.0033 -0.0021 0.0000 0.0000 0.0000 -0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0006 0.0188 0.0000 100. (0.02252) BD*( 1) O 5 -Si 6 ( 13.66%) 0.3696* O 5 s( 42.27%)p 1.36( 57.60%)d 0.00( 0.13%) 0.0001 -0.6501 0.0048 0.0000 -0.7063 -0.0162 -0.0003 0.2772 0.0033 -0.0021 0.0000 0.0000 0.0000 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0006 0.0188 0.0000 ( 86.34%) -0.9292*Si 6 s( 23.19%)p 3.24( 75.07%)d 0.07( 1.73%) 0.0000 -0.0001 -0.4802 -0.0355 -0.0105 -0.0001 0.0001 0.8210 0.0105 0.0174 -0.0029 0.0000 -0.2753 -0.0192 -0.0109 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0328 0.0532 0.0000 0.0000 0.0000 0.0000 -0.0850 -0.0496 0.0431 0.0437 101. (0.03227) BD*( 1)Si 6 - H 7 ( 62.61%) 0.7913*Si 6 s( 25.38%)p 2.87( 72.93%)d 0.07( 1.69%) 0.0000 0.0000 0.5037 -0.0096 -0.0010 0.0000 0.0001 0.1287 0.0087 -0.0024 -0.0002 0.0000 -0.4731 -0.0003 0.0007 -0.0001 0.0000 -0.6992 -0.0009 0.0040 -0.0001 -0.0210 0.0058 -0.0370 0.0056 0.0985 -0.0071 -0.0404 0.0010 0.0602 0.0001 ( 37.39%) -0.6115* H 7 s(100.00%) 1.0000 -0.0040 -0.0002 102. (0.02615) BD*( 1)Si 6 - H 8 ( 62.15%) 0.7884*Si 6 s( 25.97%)p 2.79( 72.45%)d 0.06( 1.59%) 0.0000 0.0000 0.5096 0.0015 -0.0036 0.0000 0.0002 0.5201 -0.0012 0.0006 0.0000 -0.0001 0.6738 -0.0010 -0.0031 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.1115 -0.0067 0.0000 0.0000 0.0000 0.0000 -0.0206 -0.0048 -0.0541 0.0038 ( 37.85%) -0.6152* H 8 s(100.00%) 1.0000 -0.0035 -0.0003 103. (0.03227) BD*( 1)Si 6 - H 9 ( 62.61%) 0.7913*Si 6 s( 25.38%)p 2.87( 72.93%)d 0.07( 1.69%) 0.0000 0.0000 0.5037 -0.0096 -0.0010 0.0000 0.0001 0.1287 0.0087 -0.0024 -0.0002 0.0000 -0.4731 -0.0003 0.0007 -0.0001 0.0000 0.6992 0.0009 -0.0040 0.0001 -0.0210 0.0058 0.0370 -0.0056 -0.0985 0.0071 -0.0404 0.0010 0.0602 0.0001 ( 37.39%) -0.6115* H 9 s(100.00%) 1.0000 -0.0040 -0.0002