(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