refs_c4h12si1_data

NMR-SHARC_format entities according to format definition

in http://www.ccc.uni-erlangen.de/sharc/MIME.html

Hits obtained with the following Search-Options:

Search KeyWd=>SEARCH_N_H< , Value=>12<

Search KeyWd=>SEARCH_N_C< , Value=>4<

Search KeyWd=>SEARCH_N_SI< , Value=>1<

Date Date 1999-02-07

*FILE: dransfld,1998-08-17GMT205814.sharc

SHARC GIAO-G94/RHF/6-31+GD C4H12SI1 _0. //B3LYP/6-31GD /TD @n

TEXT FIGU TMS //B3LYP/6-31GD

TEXT WARNING: The largest alpha MO coeffient is 0.28943841D+02

SHARCID dransfld,1998-08-17GMT205814

NUCS 17

N=C 6.0 1.09475000 1.09475000 1.09475000 200.16 200.1631 1.8613 1.8613 1.8613 200.1631 1.8613 1.8613 1.8613 200.1631

N=Si 14.0 0.00000000 0.00000000 0.00000000 446.32 446.3167 0.0000 0.0000 0.0000 446.3167 0.0000 0.0000 0.0000 446.3167

N=C 6.0 -1.09475000 -1.09475000 1.09475000 200.16 200.1631 1.8613 -1.8613 1.8613 200.1631 -1.8613 -1.8613 -1.8613 200.1631

N=C 6.0 -1.09475000 1.09475000 -1.09475000 200.16 200.1631 -1.8613 1.8613 -1.8613 200.1631 -1.8613 1.8613 -1.8613 200.1631

N=C 6.0 1.09475000 -1.09475000 -1.09475000 200.16 200.1631 -1.8613 -1.8613 -1.8613 200.1631 1.8613 -1.8613 1.8613 200.1631

N=H 1.0 1.74245000 0.49141000 1.74245000 32.53 33.2044 -1.9183 4.9249 -2.0760 31.1744 -2.0760 4.9249 -1.9183 33.2044

N=H 1.0 -1.74245000 -0.49141000 1.74245000 32.53 33.2044 -1.9183 -4.9249 -2.0760 31.1744 2.0760 -4.9249 1.9183 33.2044

N=H 1.0 -0.49141000 1.74245000 -1.74245000 32.53 31.1744 2.0760 -2.0760 1.9183 33.2044 -4.9249 -1.9183 -4.9249 33.2044

N=H 1.0 1.74245000 -1.74245000 -0.49141000 32.53 33.2044 -4.9249 1.9183 -4.9249 33.2044 -1.9183 2.0760 -2.0760 31.1744

N=H 1.0 1.74245000 1.74245000 0.49141000 32.53 33.2044 4.9249 -1.9183 4.9249 33.2044 -1.9183 -2.0760 -2.0760 31.1744

N=H 1.0 -1.74245000 -1.74245000 0.49141000 32.53 33.2044 4.9249 1.9183 4.9249 33.2044 1.9183 2.0760 2.0760 31.1744

N=H 1.0 -1.74245000 0.49141000 -1.74245000 32.53 33.2044 1.9183 4.9249 2.0760 31.1744 2.0760 4.9249 1.9183 33.2044

N=H 1.0 0.49141000 -1.74245000 -1.74245000 32.53 31.1744 2.0760 2.0760 1.9183 33.2044 4.9249 1.9183 4.9249 33.2044

N=H 1.0 0.49141000 1.74245000 1.74245000 32.53 31.1744 -2.0760 -2.0760 -1.9183 33.2044 4.9249 -1.9183 4.9249 33.2044

N=H 1.0 -0.49141000 -1.74245000 1.74245000 32.53 31.1744 -2.0760 2.0760 -1.9183 33.2044 -4.9249 1.9183 -4.9249 33.2044

N=H 1.0 -1.74245000 1.74245000 -0.49141000 32.53 33.2044 -4.9249 -1.9183 -4.9249 33.2044 1.9183 -2.0760 2.0760 31.1744

N=H 1.0 1.74245000 -0.49141000 -1.74245000 32.53 33.2044 1.9183 -4.9249 2.0760 31.1744 -2.0760 -4.9249 -1.9183 33.2044

CHAR 0

NAME dransfld

GROUP ccc_erlangen

PERM OPEN_GROUP

EXTRACTED_BY g94bc2sharc V 1.4as 1996-10-21Rev1998-05-17 A.Dransfeldo621

NRE Hartrees.

DATE Mon Aug 17 22:58:14 MET DST 1998

PROGRAM G94

PRG_VERSION HP-PARisc-HPUX-G94RevE.2

TIMING Job cpu time: 0 days 0 hours 33 minutes 55.8 seconds.

TERMINATION normal

COORD ORIENTATION Standard

SYMMETRY_FRAME Framework group TD[O(Si),4C3(C),6SGD(H2)]

<!MODELED=A94!>

1\1\FAU-CCC-DERIOC10\SP\RHF\6-31+G(d)\C4H12Si1\DRANSFLD\17-Aug-1998\0\

\# RHF/6-31+G* NMR TEST\\TMS //B3LYP/6-31GD\\0,1\C,0,1.09475,1.09475,1

.09475\Si,0,0.,0.,0.\C,0,-1.09475,-1.09475,1.09475\C,0,-1.09475,1.0947

5,-1.09475\C,0,1.09475,-1.09475,-1.09475\H,0,1.74245,0.49141,1.74245\H

,0,-1.74245,-0.49141,1.74245\H,0,-0.49141,1.74245,-1.74245\H,0,1.74245

,-1.74245,-0.49141\H,0,1.74245,1.74245,0.49141\H,0,-1.74245,-1.74245,0

.49141\H,0,-1.74245,0.49141,-1.74245\H,0,0.49141,-1.74245,-1.74245\H,0

,0.49141,1.74245,1.74245\H,0,-0.49141,-1.74245,1.74245\H,0,-1.74245,1.

74245,-0.49141\H,0,1.74245,-0.49141,-1.74245\\Version=HP-PARisc-HPUX-G

94RevE.2\HF=-447.4161857\RMSD=5.365e-09\Dipole=0.,0.,0.\PG=TD [O(Si1),

4C3(C1),6SGD(H2)]\\@

<!/MODELED=A94!>

<!PROPERTY=WBI!>

Atom 1 2 3 4 5 6 7 8 9

---- ------ ------ ------ ------ ------ ------ ------ ------ ------

1. C 0.0000 0.7672 0.0084 0.0084 0.0084 0.9310 0.0003 0.0003 0.0003

2. Si 0.7672 0.0000 0.7672 0.7672 0.7672 0.0038 0.0038 0.0038 0.0038

3. C 0.0084 0.7672 0.0000 0.0084 0.0084 0.0003 0.9310 0.0047 0.0003

4. C 0.0084 0.7672 0.0084 0.0000 0.0084 0.0047 0.0003 0.9310 0.0047

5. C 0.0084 0.7672 0.0084 0.0084 0.0000 0.0003 0.0047 0.0003 0.9310

6. H 0.9310 0.0038 0.0003 0.0047 0.0003 0.0000 0.0000 0.0000 0.0000

7. H 0.0003 0.0038 0.9310 0.0003 0.0047 0.0000 0.0000 0.0000 0.0000

8. H 0.0003 0.0038 0.0047 0.9310 0.0003 0.0000 0.0000 0.0000 0.0000

9. H 0.0003 0.0038 0.0003 0.0047 0.9310 0.0000 0.0000 0.0000 0.0000

10. H 0.9310 0.0038 0.0047 0.0003 0.0003 0.0006 0.0000 0.0000 0.0000

11. H 0.0047 0.0038 0.9310 0.0003 0.0003 0.0000 0.0006 0.0000 0.0000

12. H 0.0047 0.0038 0.0003 0.9310 0.0003 0.0003 0.0000 0.0006 0.0000

13. H 0.0047 0.0038 0.0003 0.0003 0.9310 0.0000 0.0000 0.0000 0.0006

14. H 0.9310 0.0038 0.0003 0.0003 0.0047 0.0006 0.0000 0.0000 0.0000

15. H 0.0003 0.0038 0.9310 0.0047 0.0003 0.0000 0.0006 0.0003 0.0000

16. H 0.0003 0.0038 0.0003 0.9310 0.0047 0.0000 0.0000 0.0006 0.0003

17. H 0.0003 0.0038 0.0047 0.0003 0.9310 0.0000 0.0003 0.0000 0.0006

Atom 10 11 12 13 14 15 16 17

---- ------ ------ ------ ------ ------ ------ ------ ------

1. C 0.9310 0.0047 0.0047 0.0047 0.9310 0.0003 0.0003 0.0003

2. Si 0.0038 0.0038 0.0038 0.0038 0.0038 0.0038 0.0038 0.0038

3. C 0.0047 0.9310 0.0003 0.0003 0.0003 0.9310 0.0003 0.0047

4. C 0.0003 0.0003 0.9310 0.0003 0.0003 0.0047 0.9310 0.0003

5. C 0.0003 0.0003 0.0003 0.9310 0.0047 0.0003 0.0047 0.9310

6. H 0.0006 0.0000 0.0003 0.0000 0.0006 0.0000 0.0000 0.0000

7. H 0.0000 0.0006 0.0000 0.0000 0.0000 0.0006 0.0000 0.0003

8. H 0.0000 0.0000 0.0006 0.0000 0.0000 0.0003 0.0006 0.0000

9. H 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0003 0.0006

10. H 0.0000 0.0003 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000

11. H 0.0003 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000

12. H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000

13. H 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0006

14. H 0.0006 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000

15. H 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000

16. H 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000

17. H 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000

Wiberg bond index, Totals by atom:

<!/PROPERTY=WBI!>

<!PROPERTY=MO_ENE!>

Alpha occ. eigenvalues -- -68.75022 -11.19956 -11.19956 -11.19956 -11.19954

Alpha occ. eigenvalues -- -6.10391 -4.21021 -4.21021 -4.21021 -0.97053

Alpha occ. eigenvalues -- -0.91871 -0.91871 -0.91871 -0.62360 -0.56440

Alpha occ. eigenvalues -- -0.56440 -0.56440 -0.54696 -0.54696 -0.52685

Alpha occ. eigenvalues -- -0.52685 -0.52685 -0.42314 -0.42314 -0.42314

Alpha virt. eigenvalues -- 0.04917 0.07607 0.07607 0.07607 0.13115

<!/PROPERTY=MO_ENE!>

SHARCEND

*FILE: alk,1998-11-06GMT125030.sharc

SHARC GIAO-G94/RHF/6-311+G2DP C4H12SI1 _0. //B3LYP/6-31GD /TD @m

TEXT FIGU to_r1 Si(CH3)4 @m //B3LYP/6-31GD

SHARCID alk,1998-11-06GMT125030

NUCS 17

N=C 6.0 1.09475000 1.09475000 1.09475000 192.60 192.5996 1.7976 1.7976 1.7976 192.5996 1.7976 1.7976 1.7976 192.5996

N=Si 14.0 0.00000000 0.00000000 0.00000000 385.83 385.8284 0.0000 0.0000 0.0000 385.8284 0.0000 0.0000 0.0000 385.8284

N=C 6.0 -1.09475000 -1.09475000 1.09475000 192.60 192.5996 1.7976 -1.7976 1.7976 192.5996 -1.7976 -1.7976 -1.7976 192.5996

N=C 6.0 -1.09475000 1.09475000 -1.09475000 192.60 192.5996 -1.7976 1.7976 -1.7976 192.5996 -1.7976 1.7976 -1.7976 192.5996

N=C 6.0 1.09475000 -1.09475000 -1.09475000 192.60 192.5996 -1.7976 -1.7976 -1.7976 192.5996 1.7976 -1.7976 1.7976 192.5996

N=H 1.0 1.74245000 0.49141000 1.74245000 32.07 32.8724 -1.9241 4.7818 -2.1545 30.4757 -2.1545 4.7818 -1.9241 32.8724

N=H 1.0 -1.74245000 -0.49141000 1.74245000 32.07 32.8724 -1.9241 -4.7818 -2.1545 30.4757 2.1545 -4.7818 1.9241 32.8724

N=H 1.0 -0.49141000 1.74245000 -1.74245000 32.07 30.4757 2.1545 -2.1545 1.9241 32.8724 -4.7818 -1.9241 -4.7818 32.8724

N=H 1.0 1.74245000 -1.74245000 -0.49141000 32.07 32.8724 -4.7818 1.9241 -4.7818 32.8724 -1.9241 2.1545 -2.1545 30.4757

N=H 1.0 1.74245000 1.74245000 0.49141000 32.07 32.8724 4.7818 -1.9241 4.7818 32.8724 -1.9241 -2.1545 -2.1545 30.4757

N=H 1.0 -1.74245000 -1.74245000 0.49141000 32.07 32.8724 4.7818 1.9241 4.7818 32.8724 1.9241 2.1545 2.1545 30.4757

N=H 1.0 -1.74245000 0.49141000 -1.74245000 32.07 32.8724 1.9241 4.7818 2.1545 30.4757 2.1545 4.7818 1.9241 32.8724

N=H 1.0 0.49141000 -1.74245000 -1.74245000 32.07 30.4757 2.1545 2.1545 1.9241 32.8724 4.7818 1.9241 4.7818 32.8724

N=H 1.0 0.49141000 1.74245000 1.74245000 32.07 30.4757 -2.1545 -2.1545 -1.9241 32.8724 4.7818 -1.9241 4.7818 32.8724

N=H 1.0 -0.49141000 -1.74245000 1.74245000 32.07 30.4757 -2.1545 2.1545 -1.9241 32.8724 -4.7818 1.9241 -4.7818 32.8724

N=H 1.0 -1.74245000 1.74245000 -0.49141000 32.07 32.8724 -4.7818 -1.9241 -4.7818 32.8724 1.9241 -2.1545 2.1545 30.4757

N=H 1.0 1.74245000 -0.49141000 -1.74245000 32.07 32.8724 1.9241 -4.7818 2.1545 30.4757 -2.1545 -4.7818 -1.9241 32.8724

CHAR 0

NAME alk

GROUP qc_kuleuven

PERM OPEN_GROUP

EXTRACTED_BY g94bc2sharc V 1.5kulq 1996-10-21Rev1998-10-17 A.Dransfeld

NRE Hartrees.

DATE Fri Nov 6 13:50:34 NFT 1998

PROGRAM G94

PRG_VERSION IBM-RS6000-G94RevE.2

TIMING

TERMINATION unknown

COORD ORIENTATION Standard

SYMMETRY_FRAME Framework group TD[O(Si),4C3(C),6SGD(H2)]

<!PROPERTY=MO_ENE!>

Alpha occ. eigenvalues -- -68.75251 -11.19568 -11.19568 -11.19568 -11.19566

Alpha occ. eigenvalues -- -6.09727 -4.20440 -4.20440 -4.20440 -.96883

Alpha occ. eigenvalues -- -.91722 -.91722 -.91722 -.62156 -.56292

Alpha occ. eigenvalues -- -.56292 -.56292 -.54521 -.54521 -.52514

Alpha occ. eigenvalues -- -.52514 -.52514 -.42259 -.42259 -.42259

Alpha virt. eigenvalues -- .05067 .07382 .07382 .07382 .11611

<!/PROPERTY=MO_ENE!>

SHARCEND

*FILE: dransfld,1997-11-05GMT222813.sharc

SHARC GIAO-G94/B3LYP/6-31++GDP C4H12SI1 _0. //B3LYP/6-31GD /TD @m

TEXT FIGU Si(CH3)4 @m //B3LYP/6-31GD

SHARCID dransfld,1997-11-05GMT222813

NUCS 17

N=C 6.0 1.09475400 1.09475400 1.09475400 192.37 192.3674 3.2856 3.2856 3.2856 192.3674 3.2856 3.2856 3.2856 192.3674

N=Si 14.0 0.00000000 0.00000000 0.00000000 405.28 405.2770 0.0000 0.0000 0.0000 405.2770 0.0000 0.0000 0.0000 405.2770

N=C 6.0 -1.09475400 -1.09475400 1.09475400 192.37 192.3674 3.2856 -3.2856 3.2856 192.3674 -3.2856 -3.2856 -3.2856 192.3674

N=C 6.0 -1.09475400 1.09475400 -1.09475400 192.37 192.3674 -3.2856 3.2856 -3.2856 192.3674 -3.2856 3.2856 -3.2856 192.3674

N=C 6.0 1.09475400 -1.09475400 -1.09475400 192.37 192.3674 -3.2856 -3.2856 -3.2856 192.3674 3.2856 -3.2856 3.2856 192.3674

N=H 1.0 1.74245200 0.49140700 1.74245200 31.65 32.4368 -1.6811 4.8453 -1.9128 30.0798 -1.9128 4.8453 -1.6811 32.4368

N=H 1.0 -1.74245200 -0.49140700 1.74245200 31.65 32.4368 -1.6811 -4.8453 -1.9128 30.0798 1.9128 -4.8453 1.6811 32.4368

N=H 1.0 -0.49140700 1.74245200 -1.74245200 31.65 30.0798 1.9128 -1.9128 1.6811 32.4368 -4.8453 -1.6811 -4.8453 32.4368

N=H 1.0 1.74245200 -1.74245200 -0.49140700 31.65 32.4368 -4.8453 1.6811 -4.8453 32.4368 -1.6811 1.9128 -1.9128 30.0798

N=H 1.0 1.74245200 1.74245200 0.49140700 31.65 32.4368 4.8453 -1.6811 4.8453 32.4368 -1.6811 -1.9128 -1.9128 30.0798

N=H 1.0 -1.74245200 -1.74245200 0.49140700 31.65 32.4368 4.8453 1.6811 4.8453 32.4368 1.6811 1.9128 1.9128 30.0798

N=H 1.0 -1.74245200 0.49140700 -1.74245200 31.65 32.4368 1.6811 4.8453 1.9128 30.0798 1.9128 4.8453 1.6811 32.4368

N=H 1.0 0.49140700 -1.74245200 -1.74245200 31.65 30.0798 1.9128 1.9128 1.6811 32.4368 4.8453 1.6811 4.8453 32.4368

N=H 1.0 0.49140700 1.74245200 1.74245200 31.65 30.0798 -1.9128 -1.9128 -1.6811 32.4368 4.8453 -1.6811 4.8453 32.4368

N=H 1.0 -0.49140700 -1.74245200 1.74245200 31.65 30.0798 -1.9128 1.9128 -1.6811 32.4368 -4.8453 1.6811 -4.8453 32.4368

N=H 1.0 -1.74245200 1.74245200 -0.49140700 31.65 32.4368 -4.8453 -1.6811 -4.8453 32.4368 1.6811 -1.9128 1.9128 30.0798

N=H 1.0 1.74245200 -0.49140700 -1.74245200 31.65 32.4368 1.6811 -4.8453 1.9128 30.0798 -1.9128 -4.8453 -1.6811 32.4368

CHAR 0

NAME dransfld

GROUP ccc_erlangen

PERM OPEN_GROUP

EXTRACTED_BY g94bc2sharc V 1.4.1km 1996-09-12Rev1997-06-05 A.Dransfeld

NRE 244.1172348837

DATE Wed Nov 5 23:28:37 MET 1997

PROGRAM G94

PRG_VERSION HP-PARisc-HPUX-G94RevE.2

TIMING Job cpu time: 0 days 2 hours 25 minutes 4.1 seconds.

TERMINATION normal

COORD ORIENTATION Standard

SYMMETRY_FRAME Framework group TD[O(Si),4C3(C),6SGD(H2)]

<!MODELED=A94!>

1\1\FAU-CCC-DERIOC3\SP\RB3LYP\6-31++G(d,p)\C4H12Si1\DRANSFLD\01-Nov-19

97\0\\#B3LYP/6-31++G** POP=FULL TEST NMR SCF=DIRECT\\Si(CH3)4 @m //B3L

YP/6-31GD\\0,1\C,0,0.0000000643,0.0000001114,-1.8961688909\Si,0,0.,0.,

0.\C,0,1.7877251533,-0.0000000371,0.6320563576\C,0,-0.8938626088,1.548

2153791,0.6320563576\C,0,-0.8938626087,-1.5482154534,0.6320561757\H,0,

0.5107367988,-0.8846218151,-2.2957237812\H,0,2.3346746692,0.8846219334

,0.2837141815\H,0,-1.9334424305,1.5795765898,0.2837140777\H,0,-0.40123

22676,-2.4641985731,0.2837138921\H,0,-1.0214733641,0.0000001348,-2.295

7237812\H,0,1.8239378993,-0.0000001015,1.7282957074\H,0,-0.9119690375,

1.5795765049,1.7282957075\H,0,-0.9119690375,-1.579576708,1.7282955219\

H,0,0.5107367987,0.8846220849,-2.2957236773\H,0,2.3346746693,-0.884621

9666,0.2837140776\H,0,-0.4012322676,2.4641985398,0.2837141816\H,0,-1.9

334424305,-1.5795766232,0.2837138921\\Version=HP-PARisc-HPUX-G94RevE.2

\HF=-449.2187374\RMSD=5.595e-09\Dipole=0.,0.,0.\PG=TD [O(Si1),4C3(C1),

6SGD(H2)]\\@

<!/MODELED=A94!>

<!PROPERTY=WBI!>

Atom 1 2 3 4 5 6 7 8 9

---- ------ ------ ------ ------ ------ ------ ------ ------ ------

1. C 0.0000 0.7937 0.0098 0.0098 0.0098 0.9268 0.0007 0.0007 0.0007

2. Si 0.7937 0.0000 0.7937 0.7937 0.7937 0.0039 0.0039 0.0039 0.0039

3. C 0.0098 0.7937 0.0000 0.0098 0.0098 0.0007 0.9268 0.0058 0.0007

4. C 0.0098 0.7937 0.0098 0.0000 0.0098 0.0058 0.0007 0.9268 0.0058

5. C 0.0098 0.7937 0.0098 0.0098 0.0000 0.0007 0.0058 0.0007 0.9268

6. H 0.9268 0.0039 0.0007 0.0058 0.0007 0.0000 0.0000 0.0000 0.0001

7. H 0.0007 0.0039 0.9268 0.0007 0.0058 0.0000 0.0000 0.0000 0.0000

8. H 0.0007 0.0039 0.0058 0.9268 0.0007 0.0000 0.0000 0.0000 0.0000

9. H 0.0007 0.0039 0.0007 0.0058 0.9268 0.0001 0.0000 0.0000 0.0000

10. H 0.9268 0.0039 0.0058 0.0007 0.0007 0.0008 0.0000 0.0001 0.0000

11. H 0.0058 0.0039 0.9268 0.0007 0.0007 0.0000 0.0008 0.0000 0.0000

12. H 0.0058 0.0039 0.0007 0.9268 0.0007 0.0004 0.0000 0.0008 0.0000

13. H 0.0058 0.0039 0.0007 0.0007 0.9268 0.0000 0.0000 0.0000 0.0008

14. H 0.9268 0.0039 0.0007 0.0007 0.0058 0.0008 0.0001 0.0000 0.0000

15. H 0.0007 0.0039 0.9268 0.0058 0.0007 0.0001 0.0008 0.0004 0.0001

16. H 0.0007 0.0039 0.0007 0.9268 0.0058 0.0000 0.0001 0.0008 0.0004

17. H 0.0007 0.0039 0.0058 0.0007 0.9268 0.0000 0.0004 0.0001 0.0008

Atom 10 11 12 13 14 15 16 17

---- ------ ------ ------ ------ ------ ------ ------ ------

1. C 0.9268 0.0058 0.0058 0.0058 0.9268 0.0007 0.0007 0.0007

2. Si 0.0039 0.0039 0.0039 0.0039 0.0039 0.0039 0.0039 0.0039

3. C 0.0058 0.9268 0.0007 0.0007 0.0007 0.9268 0.0007 0.0058

4. C 0.0007 0.0007 0.9268 0.0007 0.0007 0.0058 0.9268 0.0007

5. C 0.0007 0.0007 0.0007 0.9268 0.0058 0.0007 0.0058 0.9268

6. H 0.0008 0.0000 0.0004 0.0000 0.0008 0.0001 0.0000 0.0000

7. H 0.0000 0.0008 0.0000 0.0000 0.0001 0.0008 0.0001 0.0004

8. H 0.0001 0.0000 0.0008 0.0000 0.0000 0.0004 0.0008 0.0001

9. H 0.0000 0.0000 0.0000 0.0008 0.0000 0.0001 0.0004 0.0008

10. H 0.0000 0.0004 0.0000 0.0000 0.0008 0.0000 0.0000 0.0001

11. H 0.0004 0.0000 0.0001 0.0001 0.0000 0.0008 0.0000 0.0000

12. H 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0008 0.0000

13. H 0.0000 0.0001 0.0001 0.0000 0.0004 0.0000 0.0000 0.0008

14. H 0.0008 0.0000 0.0000 0.0004 0.0000 0.0000 0.0001 0.0000

15. H 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000

16. H 0.0000 0.0000 0.0008 0.0000 0.0001 0.0000 0.0000 0.0000

17. H 0.0001 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000

Wiberg bond index, Totals by atom:

<!/PROPERTY=WBI!>

<!PROPERTY=MO_ENE!>

Alpha occ. eigenvalues -- -66.12035 -10.16225 -10.16225 -10.16225 -10.16225

Alpha occ. eigenvalues -- -5.26445 -3.62320 -3.62320 -3.62320 -0.71860

Alpha occ. eigenvalues -- -0.67638 -0.67638 -0.67638 -0.45818 -0.41188

Alpha occ. eigenvalues -- -0.41188 -0.41188 -0.39692 -0.39692 -0.37949

Alpha occ. eigenvalues -- -0.37949 -0.37949 -0.29697 -0.29697 -0.29697

Alpha virt. eigenvalues -- -0.01466 0.01206 0.01206 0.01206 0.03372

<!/PROPERTY=MO_ENE!>

SHARCEND

*FILE: maerker,1996-01-31GMT225455.sharc

SHARC GIAO-G94/RHF/6-31+GD C4H12SI1 _0. //RMP2-FC/6-31+GDP /TD @m

TEXT FIGU (Me)4Si

SHARCNR 2225

SHARCID maerker,1996-01-31GMT225455

NUCS 17

N=C 6.0 0.000000 0.000000 0.000000 201.2421 201.242100 1.763800 1.763800 1.763800 201.242100 1.763800 1.763800 1.763800 201.242100

N=Si 14.0 0.000000 0.000000 1.886079 446.2554 446.255400 0.000000 0.000000 0.000000 446.255400 0.000000 0.000000 0.000000 446.255400

N=C 6.0 1.778213 0.000000 2.514773 201.2421 201.242100 1.763800 -1.763800 1.763800 201.242100 -1.763800 -1.763800 -1.763800 201.242100

N=C 6.0 -0.889106 1.539977 2.514773 201.2421 201.242100 -1.763800 1.763800 -1.763800 201.242100 -1.763800 1.763800 -1.763800 201.242100

N=C 6.0 -0.889106 -1.539977 2.514773 201.2421 201.242100 -1.763800 -1.763800 -1.763800 201.242100 1.763800 -1.763800 1.763800 201.242100

N=H 1.0 0.508801 -0.881269 -0.394979 32.7107 33.384700 -1.946700 4.962800 -2.103400 31.362700 -2.103400 4.962800 -1.946700 33.384700

N=H 1.0 2.320203 0.881269 2.166730 32.7107 33.384700 -1.946700 -4.962800 -2.103400 31.362700 2.103400 -4.962800 1.946700 33.384700

N=H 1.0 -1.923303 1.568720 2.166730 32.7107 31.362700 2.103400 -2.103400 1.946700 33.384700 -4.962800 -1.946700 -4.962800 33.384700

N=H 1.0 -0.396900 -2.449989 2.166730 32.7107 33.384700 -4.962800 1.946700 -4.962800 33.384700 -1.946700 2.103400 -2.103400 31.362700

N=H 1.0 -1.017602 0.000000 -0.394979 32.7107 33.384700 4.962800 -1.946700 4.962800 33.384700 -1.946700 -2.103400 -2.103400 31.362700

N=H 1.0 1.811402 0.000000 3.605837 32.7107 33.384700 4.962800 1.946700 4.962800 33.384700 1.946700 2.103400 2.103400 31.362700

N=H 1.0 -0.905701 1.568720 3.605837 32.7107 33.384700 1.946700 4.962800 2.103400 31.362700 2.103400 4.962800 1.946700 33.384700

N=H 1.0 -0.905701 -1.568720 3.605837 32.7107 31.362700 2.103400 2.103400 1.946700 33.384700 4.962800 1.946700 4.962800 33.384700

N=H 1.0 0.508801 0.881269 -0.394979 32.7107 31.362700 -2.103400 -2.103400 -1.946700 33.384700 4.962800 -1.946700 4.962800 33.384700

N=H 1.0 2.320203 -0.881269 2.166730 32.7107 31.362700 -2.103400 2.103400 -1.946700 33.384700 -4.962800 1.946700 -4.962800 33.384700

N=H 1.0 -0.396900 2.449989 2.166730 32.7107 33.384700 -4.962800 -1.946700 -4.962800 33.384700 1.946700 -2.103400 2.103400 31.362700

N=H 1.0 -1.923303 -1.568720 2.166730 32.7107 33.384700 1.946700 -4.962800 2.103400 31.362700 -2.103400 -4.962800 -1.946700 33.384700

CHAR 0

NAME maerker

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY Shigo-arc g94 V0.5 1996-01-13 A.Dransfld

VERSION Gaussian 94: SGI-G94RevB.1 16-Apr-1995

NRE 245.44516283

Normal termination of Gaussian 94

Convg = 0.3772D-08 -V/T = 2.0006

Inv2: IOpt= 1 Iter= 1 AM= 5.69D-16 Conv= 1.00D-12.

There are 33 symmetry adapted basis functions of A symmetry.

There are 30 symmetry adapted basis functions of B1 symmetry.

There are 30 symmetry adapted basis functions of B2 symmetry.

There are 30 symmetry adapted basis functions of B3 symmetry.

123 basis functions 232 primitive gaussians

Guess basis functions will be translated to current atomic coordinates.

Alpha occ. eigenvalues -- -68.74591 -11.19651 -11.19651 -11.19651 -11.19650

Alpha occ. eigenvalues -- -6.10065 -4.20691 -4.20691 -4.20691 -0.97369

Alpha occ. eigenvalues -- -0.92079 -0.92079 -0.92079 -0.62409 -0.56669

Alpha occ. eigenvalues -- -0.56669 -0.56669 -0.54886 -0.54886 -0.52822

Alpha occ. eigenvalues -- -0.52822 -0.52822 -0.42339 -0.42339 -0.42339

Alpha virt. eigenvalues -- 0.04919 0.07579 0.07579 0.07579 0.13116

Alpha virt. eigenvalues -- 0.13116 0.13116 0.14227 0.14227 0.15176

**********************************************************************

Population analysis using the SCF density.

SUMMARY: Total Natural Atomic and Molecular Charges and Atomic Hybridizations

Atom Natural Charge Valence Populations

---- -------------- --------------------------------------------

S P D F G

Unit 1:

C 1 Q = -1.18717 e 1.2180 3.9616 0.0080

ratio 1.000 : 3.252 : 0.007

Si 2 Q = 1.84779 e 0.7444 1.3729 0.0363

ratio 1.000 : 1.844 : 0.049

C 3 Q = -1.18717 e 1.2180 3.9616 0.0080

ratio 1.000 : 3.252 : 0.007

C 4 Q = -1.18717 e 1.2180 3.9616 0.0080

ratio 1.000 : 3.252 : 0.007

C 5 Q = -1.18717 e 1.2180 3.9616 0.0080

ratio 1.000 : 3.252 : 0.007

H 6 Q = 0.24174 e 0.7583

H 7 Q = 0.24174 e 0.7583

H 8 Q = 0.24174 e 0.7583

H 9 Q = 0.24174 e 0.7583

H 10 Q = 0.24174 e 0.7583

H 11 Q = 0.24174 e 0.7583

H 12 Q = 0.24174 e 0.7583

H 13 Q = 0.24174 e 0.7583

H 14 Q = 0.24174 e 0.7583

H 15 Q = 0.24174 e 0.7583

H 16 Q = 0.24174 e 0.7583

H 17 Q = 0.24174 e 0.7583

Total, unit 1 0.000000

Grand Total 0.000000

1\1\FAU-CCC-INDIGO2\SP\RHF\6-31+G(d)\C4H12Si1\MAERKER\31-Jan-1996\0\\#

P HF/6-31+G* NMR TEST SCF=DIRECT nAME=MAERKER GUESS=READ\\(Me)4Si Td;

//MP2-FC/6-31+G(d,p)\\0,1\C\Si,1,1.8860795\C,2,1.8860795,1,109.4712206

3\C,2,1.8860795,1,109.47122063,3,120.,0\C,2,1.8860795,1,109.47122063,3

,240.,0\H,1,1.09156891,2,111.21356984,3,60.,0\H,3,1.09156891,2,111.213

56984,1,60.,0\H,4,1.09156891,2,111.21356984,1,60.,0\H,5,1.09156891,2,1

11.21356984,1,60.,0\H,1,1.09156891,2,111.21356984,3,180.,0\H,3,1.09156

891,2,111.21356984,1,180.,0\H,4,1.09156891,2,111.21356984,1,180.,0\H,5

,1.09156891,2,111.21356984,1,180.,0\H,1,1.09156891,2,111.21356984,3,-6

0.,0\H,3,1.09156891,2,111.21356984,1,-60.,0\H,4,1.09156891,2,111.21356

984,1,-60.,0\H,5,1.09156891,2,111.21356984,1,-60.,0\\Version=SGI-G94Re

vB.1\HF=-447.4165905\RMSD=3.772e-09\Dipole=0.,0.,0.\PG=TD [O(Si1),4C3(

C1),6SGD(H2)]\\@

SHARCEND

*FILE: maerker,1996-01-31GMT225453.sharc

SHARC GIAO-G94/RHF/6-31+GDP C4H12SI1 _0. //RMP2-FC/6-31+GDP /TD @m

TEXT FIGU (Me)4Si

SHARCNR 2226

SHARCID maerker,1996-01-31GMT225453

NUCS 17

N=C 6.0 0.000000 0.000000 0.000000 202.4575 202.457500 1.844500 1.844500 1.844500 202.457500 1.844500 1.844500 1.844500 202.457500

N=Si 14.0 0.000000 0.000000 1.886079 444.4459 444.445900 0.000000 0.000000 0.000000 444.445900 0.000000 0.000000 0.000000 444.445900

N=C 6.0 1.778213 0.000000 2.514773 202.4575 202.457500 1.844500 -1.844500 1.844500 202.457500 -1.844500 -1.844500 -1.844500 202.457500

N=C 6.0 -0.889106 1.539977 2.514773 202.4575 202.457500 -1.844500 1.844500 -1.844500 202.457500 -1.844500 1.844500 -1.844500 202.457500

N=C 6.0 -0.889106 -1.539977 2.514773 202.4575 202.457500 -1.844500 -1.844500 -1.844500 202.457500 1.844500 -1.844500 1.844500 202.457500

N=H 1.0 0.508801 -0.881269 -0.394979 32.1503 32.924100 -2.163800 5.308700 -2.304200 30.602700 -2.304200 5.308700 -2.163800 32.924100

N=H 1.0 2.320203 0.881269 2.166730 32.1503 32.924100 -2.163800 -5.308700 -2.304200 30.602700 2.304200 -5.308700 2.163800 32.924100

N=H 1.0 -1.923303 1.568720 2.166730 32.1503 30.602700 2.304200 -2.304200 2.163800 32.924100 -5.308700 -2.163800 -5.308700 32.924100

N=H 1.0 -0.396900 -2.449989 2.166730 32.1503 32.924100 -5.308700 2.163800 -5.308700 32.924100 -2.163800 2.304200 -2.304200 30.602700

N=H 1.0 -1.017602 0.000000 -0.394979 32.1503 32.924100 5.308700 -2.163800 5.308700 32.924100 -2.163800 -2.304200 -2.304200 30.602700

N=H 1.0 1.811402 0.000000 3.605837 32.1503 32.924100 5.308700 2.163800 5.308700 32.924100 2.163800 2.304200 2.304200 30.602700

N=H 1.0 -0.905701 1.568720 3.605837 32.1503 32.924100 2.163800 5.308700 2.304200 30.602700 2.304200 5.308700 2.163800 32.924100

N=H 1.0 -0.905701 -1.568720 3.605837 32.1503 30.602700 2.304200 2.304200 2.163800 32.924100 5.308700 2.163800 5.308700 32.924100

N=H 1.0 0.508801 0.881269 -0.394979 32.1503 30.602700 -2.304200 -2.304200 -2.163800 32.924100 5.308700 -2.163800 5.308700 32.924100

N=H 1.0 2.320203 -0.881269 2.166730 32.1503 30.602700 -2.304200 2.304200 -2.163800 32.924100 -5.308700 2.163800 -5.308700 32.924100

N=H 1.0 -0.396900 2.449989 2.166730 32.1503 32.924100 -5.308700 -2.163800 -5.308700 32.924100 2.163800 -2.304200 2.304200 30.602700

N=H 1.0 -1.923303 -1.568720 2.166730 32.1503 32.924100 2.163800 -5.308700 2.304200 30.602700 -2.304200 -5.308700 -2.163800 32.924100

CHAR 0

NAME maerker

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY Shigo-arc g94 V0.5 1996-01-13 A.Dransfld

VERSION Gaussian 94, Revision B.2,

NRE 245.44516283

Gaussian 94: SGI-G94RevB.1 16-Apr-1995

Normal termination of Gaussian 94

Convg = 0.9081D-09 -V/T = 2.0006

Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12.

There are 42 symmetry adapted basis functions of A symmetry.

There are 39 symmetry adapted basis functions of B1 symmetry.

There are 39 symmetry adapted basis functions of B2 symmetry.

There are 39 symmetry adapted basis functions of B3 symmetry.

159 basis functions 268 primitive gaussians

Guess basis functions will be translated to current atomic coordinates.

Alpha occ. eigenvalues -- -68.74490 -11.19657 -11.19657 -11.19657 -11.19656

Alpha occ. eigenvalues -- -6.09987 -4.20612 -4.20612 -4.20612 -0.97338

Alpha occ. eigenvalues -- -0.92051 -0.92051 -0.92051 -0.62336 -0.56545

Alpha occ. eigenvalues -- -0.56545 -0.56545 -0.54737 -0.54737 -0.52658

Alpha occ. eigenvalues -- -0.52658 -0.52658 -0.42263 -0.42263 -0.42263

Alpha virt. eigenvalues -- 0.04910 0.07562 0.07562 0.07562 0.13076

Alpha virt. eigenvalues -- 0.13076 0.13076 0.14217 0.14217 0.15143

**********************************************************************

Population analysis using the SCF density.

SUMMARY: Total Natural Atomic and Molecular Charges and Atomic Hybridizations

Atom Natural Charge Valence Populations

---- -------------- --------------------------------------------

S P D F G

Unit 1:

C 1 Q = -1.19959 e 1.2199 3.9727 0.0073

ratio 1.000 : 3.257 : 0.006

Si 2 Q = 1.85135 e 0.7436 1.3702 0.0362

ratio 1.000 : 1.843 : 0.049

C 3 Q = -1.19959 e 1.2199 3.9727 0.0073

ratio 1.000 : 3.257 : 0.006

C 4 Q = -1.19959 e 1.2199 3.9727 0.0073

ratio 1.000 : 3.257 : 0.006

C 5 Q = -1.19959 e 1.2199 3.9727 0.0073

ratio 1.000 : 3.257 : 0.006

H 6 Q = 0.24558 e 0.7537 0.0007

ratio 1.000 : 0.001

H 7 Q = 0.24558 e 0.7537 0.0007

ratio 1.000 : 0.001

H 8 Q = 0.24558 e 0.7537 0.0007

ratio 1.000 : 0.001

H 9 Q = 0.24558 e 0.7537 0.0007

ratio 1.000 : 0.001

H 10 Q = 0.24558 e 0.7537 0.0007

ratio 1.000 : 0.001

H 11 Q = 0.24558 e 0.7537 0.0007

ratio 1.000 : 0.001

H 12 Q = 0.24558 e 0.7537 0.0007

ratio 1.000 : 0.001

H 13 Q = 0.24558 e 0.7537 0.0007

ratio 1.000 : 0.001

H 14 Q = 0.24558 e 0.7537 0.0007

ratio 1.000 : 0.001

H 15 Q = 0.24558 e 0.7537 0.0007

ratio 1.000 : 0.001

H 16 Q = 0.24558 e 0.7537 0.0007

ratio 1.000 : 0.001

H 17 Q = 0.24558 e 0.7537 0.0007

ratio 1.000 : 0.001

Total, unit 1 0.000000

Grand Total 0.000000

Leave Link 607 at Wed Jan 31 02:14:11 1996, MaxMem= 5000000 cpu: 36.3

(Enter /gauss/g94/l9999.exe)

1\1\FAU-CCC-INDIGO2\SP\RHF\6-31+G(d,p)\C4H12Si1\MAERKER\31-Jan-1996\0\

\#P HF/6-31+G** NMR TEST SCF=DIRECT nAME=MAERKER GUESS=READ\\(Me)4Si T

d; //MP2-FC/6-31+G(d,p)\\0,1\C\Si,1,1.8860795\C,2,1.8860795,1,109.4712

2063\C,2,1.8860795,1,109.47122063,3,120.,0\C,2,1.8860795,1,109.4712206

3,3,240.,0\H,1,1.09156891,2,111.21356984,3,60.,0\H,3,1.09156891,2,111.

21356984,1,60.,0\H,4,1.09156891,2,111.21356984,1,60.,0\H,5,1.09156891,

2,111.21356984,1,60.,0\H,1,1.09156891,2,111.21356984,3,180.,0\H,3,1.09

156891,2,111.21356984,1,180.,0\H,4,1.09156891,2,111.21356984,1,180.,0\

H,5,1.09156891,2,111.21356984,1,180.,0\H,1,1.09156891,2,111.21356984,3

,-60.,0\H,3,1.09156891,2,111.21356984,1,-60.,0\H,4,1.09156891,2,111.21

356984,1,-60.,0\H,5,1.09156891,2,111.21356984,1,-60.,0\\Version=SGI-G9

4RevB.1\HF=-447.4371614\RMSD=9.081e-10\Dipole=0.,0.,0.\PG=TD [O(Si1),4

C3(C1),6SGD(H2)]\\@

SHARCEND

*FILE: maerker,1996-01-31GMT225450.sharc

SHARC GIAO-G94/RHF/6-31++GDP C4H12SI1 _0. //MP2-FC/6-31+GDP /TD @m

TEXT FIGU (Me)4Si

SHARCNR 2227

SHARCID maerker,1996-01-31GMT225450

NUCS 17

N=C 6.0 0.000000 0.000000 0.000000 202.8086 202.808600 1.887400 1.887400 1.887400 202.808600 1.887400 1.887400 1.887400 202.808600

N=Si 14.0 0.000000 0.000000 1.886079 443.5047 443.504700 0.000000 0.000000 0.000000 443.504700 0.000000 0.000000 0.000000 443.504700

N=C 6.0 1.778213 0.000000 2.514773 202.8086 202.808600 1.887400 -1.887400 1.887400 202.808600 -1.887400 -1.887400 -1.887400 202.808600

N=C 6.0 -0.889106 1.539977 2.514773 202.8086 202.808600 -1.887400 1.887400 -1.887400 202.808600 -1.887400 1.887400 -1.887400 202.808600

N=C 6.0 -0.889106 -1.539977 2.514773 202.8086 202.808600 -1.887400 -1.887400 -1.887400 202.808600 1.887400 -1.887400 1.887400 202.808600

N=H 1.0 0.508801 -0.881269 -0.394979 32.1588 32.927300 -2.132200 5.286200 -2.296500 30.621700 -2.296500 5.286200 -2.132200 32.927300

N=H 1.0 2.320203 0.881269 2.166730 32.1588 32.927300 -2.132200 -5.286200 -2.296500 30.621700 2.296500 -5.286200 2.132200 32.927300

N=H 1.0 -1.923303 1.568720 2.166730 32.1588 30.621700 2.296500 -2.296500 2.132200 32.927300 -5.286200 -2.132200 -5.286200 32.927300

N=H 1.0 -0.396900 -2.449989 2.166730 32.1588 32.927300 -5.286200 2.132200 -5.286200 32.927300 -2.132200 2.296500 -2.296500 30.621700

N=H 1.0 -1.017602 0.000000 -0.394979 32.1588 32.927300 5.286200 -2.132200 5.286200 32.927300 -2.132200 -2.296500 -2.296500 30.621700

N=H 1.0 1.811402 0.000000 3.605837 32.1588 32.927300 5.286200 2.132200 5.286200 32.927300 2.132200 2.296500 2.296500 30.621700

N=H 1.0 -0.905701 1.568720 3.605837 32.1588 32.927300 2.132200 5.286200 2.296500 30.621700 2.296500 5.286200 2.132200 32.927300

N=H 1.0 -0.905701 -1.568720 3.605837 32.1588 30.621700 2.296500 2.296500 2.132200 32.927300 5.286200 2.132200 5.286200 32.927300

N=H 1.0 0.508801 0.881269 -0.394979 32.1588 30.621700 -2.296500 -2.296500 -2.132200 32.927300 5.286200 -2.132200 5.286200 32.927300

N=H 1.0 2.320203 -0.881269 2.166730 32.1588 30.621700 -2.296500 2.296500 -2.132200 32.927300 -5.286200 2.132200 -5.286200 32.927300

N=H 1.0 -0.396900 2.449989 2.166730 32.1588 32.927300 -5.286200 -2.132200 -5.286200 32.927300 2.132200 -2.296500 2.296500 30.621700

N=H 1.0 -1.923303 -1.568720 2.166730 32.1588 32.927300 2.132200 -5.286200 2.296500 30.621700 -2.296500 -5.286200 -2.132200 32.927300

CHAR 0

NAME maerker

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY Shigo-arc g94 V0.5 1996-01-13 A.Dransfld

VERSION Gaussian 94, Revision B.2,

NRE 245.44516283

Gaussian 94: SGI-G94RevB.1 16-Apr-1995

Normal termination of Gaussian 94

Convg = 0.2512D-08 -V/T = 2.0006

Inv2: IOpt= 1 Iter= 1 AM= 3.26D-16 Conv= 1.00D-12.

There are 45 symmetry adapted basis functions of A symmetry.

There are 42 symmetry adapted basis functions of B1 symmetry.

There are 42 symmetry adapted basis functions of B2 symmetry.

There are 42 symmetry adapted basis functions of B3 symmetry.

171 basis functions 280 primitive gaussians

Guess basis functions will be translated to current atomic coordinates.

Alpha occ. eigenvalues -- -68.74491 -11.19659 -11.19659 -11.19659 -11.19658

Alpha occ. eigenvalues -- -6.09982 -4.20608 -4.20608 -4.20608 -0.97335

Alpha occ. eigenvalues -- -0.92049 -0.92049 -0.92049 -0.62331 -0.56543

Alpha occ. eigenvalues -- -0.56543 -0.56543 -0.54735 -0.54735 -0.52659

Alpha occ. eigenvalues -- -0.52659 -0.52659 -0.42258 -0.42258 -0.42258

Alpha virt. eigenvalues -- 0.03661 0.05639 0.05639 0.05639 0.08081

Alpha virt. eigenvalues -- 0.08081 0.08081 0.09156 0.09156 0.11168

Alpha virt. eigenvalues -- 0.11168 0.11168 0.12600 0.17095 0.17095

Alpha virt. eigenvalues -- 0.17095 0.18421 0.18421 0.18421 0.18466

Alpha virt. eigenvalues -- 0.21080 0.21080 0.21816 0.21816 0.21816

Alpha virt. eigenvalues -- 0.25384 0.25384 0.25384 0.26125 0.26125

Alpha virt. eigenvalues -- 0.26125 0.27744 0.30718 0.30718 0.30718

Alpha virt. eigenvalues -- 0.32490 0.32490 0.40177 0.40177 0.40177

Alpha virt. eigenvalues -- 0.41581 0.41581 0.41581 0.43145 0.53637

Alpha virt. eigenvalues -- 0.53637 0.53637 0.54715 0.65519 0.65519

Alpha virt. eigenvalues -- 0.65519 0.66794 0.77138 0.77138 0.95032

Alpha virt. eigenvalues -- 0.95032 0.95032 1.01557 1.05330 1.05330

Alpha virt. eigenvalues -- 1.05330 1.06929 1.06929 1.06929 1.07016

Alpha virt. eigenvalues -- 1.07016 1.20172 1.20172 1.20172 1.23396

Alpha virt. eigenvalues -- 1.23396 1.23396 1.25797 1.25797 1.25797

Alpha virt. eigenvalues -- 1.26122 1.26122 1.39980 1.45190 1.45190

Alpha virt. eigenvalues -- 1.45190 1.57603 1.57603 1.57603 1.71335

Alpha virt. eigenvalues -- 1.71335 1.71335 1.71342 1.79066 1.79066

Alpha virt. eigenvalues -- 1.94303 1.94303 1.94303 2.29756 2.35724

Alpha virt. eigenvalues -- 2.35763 2.35763 2.35763 2.43962 2.43962

Alpha virt. eigenvalues -- 2.45433 2.45433 2.45433 2.50477 2.50477

Alpha virt. eigenvalues -- 2.50477 2.54062 2.54062 2.54062 2.64137

Alpha virt. eigenvalues -- 2.64137 2.64137 2.70308 2.70308 2.70308

Alpha virt. eigenvalues -- 2.70801 2.70801 2.96847 3.02806 3.02806

Alpha virt. eigenvalues -- 3.02806 3.14545 3.14545 3.18815 3.18815

Alpha virt. eigenvalues -- 3.18815 3.20650 3.20650 3.20650 3.48345

Alpha virt. eigenvalues -- 3.62015 3.62015 3.62015 3.62071 3.82815

Alpha virt. eigenvalues -- 3.82815 3.84502 3.84502 3.84502 3.85469

Alpha virt. eigenvalues -- 3.85469 3.85469 4.91429 4.91429 4.91429

Alpha virt. eigenvalues -- 4.93710

**** Warning!!: The largest alpha MO coeffient is 0.11394684D+03

GIAO Magnetic shielding tensor (ppm):

1 C Isotropic = 202.8086 Anisotropy = 5.6621

XX= 202.8086 YX= 1.8874 ZX= 1.8874

XY= 1.8874 YY= 202.8086 ZY= 1.8874

XZ= 1.8874 YZ= 1.8874 ZZ= 202.8086

Eigenvalues: 200.9212 200.9212 206.5834

Eigenvectors:

(1) 0.796165 -0.554898 -0.241267

(2) -0.181075 -0.598962 0.780036

(3) 0.577350 0.577350 0.577350

2 Si Isotropic = 443.5047 Anisotropy = 0.0000

XX= 443.5047 YX= 0.0000 ZX= 0.0000

XY= 0.0000 YY= 443.5047 ZY= 0.0000

XZ= 0.0000 YZ= 0.0000 ZZ= 443.5047

Eigenvalues: 443.5047 443.5047 443.5047

Eigenvectors:

(1) 0.997433 0.007289 -0.071228

(2) 0.070966 0.031509 0.996981

(3) -0.009512 0.999477 -0.030911

3 C Isotropic = 202.8086 Anisotropy = 5.6621

XX= 202.8086 YX= 1.8874 ZX= -1.8874

XY= 1.8874 YY= 202.8086 ZY= -1.8874

XZ= -1.8874 YZ= -1.8874 ZZ= 202.8086

Eigenvalues: 200.9212 200.9212 206.5834

Eigenvectors:

(1) 0.816298 -0.392553 0.423745

(2) -0.018008 0.715939 0.697931

(3) 0.577350 0.577350 -0.577350

4 C Isotropic = 202.8086 Anisotropy = 5.6621

XX= 202.8086 YX= -1.8874 ZX= 1.8874

XY= -1.8874 YY= 202.8086 ZY= -1.8874

XZ= 1.8874 YZ= -1.8874 ZZ= 202.8086

Eigenvalues: 200.9212 200.9212 206.5834

Eigenvectors:

(1) 0.779879 0.599324 -0.180555

(2) -0.241776 0.554507 0.796283

(3) 0.577350 -0.577350 0.577350

5 C Isotropic = 202.8086 Anisotropy = 5.6621

XX= 202.8086 YX= -1.8874 ZX= -1.8874

XY= -1.8874 YY= 202.8086 ZY= 1.8874

XZ= -1.8874 YZ= 1.8874 ZZ= 202.8086

Eigenvalues: 200.9212 200.9212 206.5834

Eigenvectors:

(1) 0.809860 0.494906 0.314954

(2) 0.103895 -0.649411 0.753307

(3) 0.577350 -0.577350 -0.577350

6 H Isotropic = 32.1588 Anisotropy = 10.7696

XX= 32.9273 YX= -2.2965 ZX= 5.2862

XY= -2.1322 YY= 30.6217 ZY= -2.1322

XZ= 5.2862 YZ= -2.2965 ZZ= 32.9273

Eigenvalues: 27.6411 29.4967 39.3385

Eigenvectors:

(1) 0.707107 0.000000 -0.707107

(2) 0.239071 0.941111 0.239071

(3) 0.665466 -0.338098 0.665466

7 H Isotropic = 32.1588 Anisotropy = 10.7696

XX= 32.9273 YX= -2.2965 ZX= -5.2862

XY= -2.1322 YY= 30.6217 ZY= 2.1322

XZ= -5.2862 YZ= 2.2965 ZZ= 32.9273

Eigenvalues: 27.6411 29.4967 39.3385

Eigenvectors:

(1) 0.707107 0.000000 0.707107

(2) 0.239071 0.941111 -0.239071

(3) 0.665466 -0.338098 -0.665466

8 H Isotropic = 32.1588 Anisotropy = 10.7696

XX= 30.6217 YX= 2.1322 ZX= -2.1322

XY= 2.2965 YY= 32.9273 ZY= -5.2862

XZ= -2.2965 YZ= -5.2862 ZZ= 32.9273

Eigenvalues: 27.6411 29.4967 39.3385

Eigenvectors:

(1) 0.000000 0.707107 0.707107

(2) 0.941111 -0.239071 0.239071

(3) 0.338098 0.665466 -0.665466

9 H Isotropic = 32.1588 Anisotropy = 10.7696

XX= 32.9273 YX= -5.2862 ZX= 2.2965

XY= -5.2862 YY= 32.9273 ZY= -2.2965

XZ= 2.1322 YZ= -2.1322 ZZ= 30.6217

Eigenvalues: 27.6411 29.4967 39.3385

Eigenvectors:

(1) 0.707107 0.707107 0.000000

(2) -0.239071 0.239071 0.941111

(3) 0.665466 -0.665466 0.338098

10 H Isotropic = 32.1588 Anisotropy = 10.7696

XX= 32.9273 YX= 5.2862 ZX= -2.2965

XY= 5.2862 YY= 32.9273 ZY= -2.2965

XZ= -2.1322 YZ= -2.1322 ZZ= 30.6217

Eigenvalues: 27.6411 29.4967 39.3385

Eigenvectors:

(1) 0.707107 -0.707107 0.000000

(2) 0.239071 0.239071 0.941111

(3) 0.665466 0.665466 -0.338098

11 H Isotropic = 32.1588 Anisotropy = 10.7696

XX= 32.9273 YX= 5.2862 ZX= 2.2965

XY= 5.2862 YY= 32.9273 ZY= 2.2965

XZ= 2.1322 YZ= 2.1322 ZZ= 30.6217

Eigenvalues: 27.6411 29.4967 39.3385

Eigenvectors:

(1) 0.707107 -0.707107 0.000000

(2) -0.239071 -0.239071 0.941111

(3) 0.665466 0.665466 0.338098

12 H Isotropic = 32.1588 Anisotropy = 10.7696

XX= 32.9273 YX= 2.2965 ZX= 5.2862

XY= 2.1322 YY= 30.6217 ZY= 2.1322

XZ= 5.2862 YZ= 2.2965 ZZ= 32.9273

Eigenvalues: 27.6411 29.4967 39.3385

Eigenvectors:

(1) 0.707107 0.000000 -0.707107

(2) -0.239071 0.941111 -0.239071

(3) 0.665466 0.338098 0.665466

13 H Isotropic = 32.1588 Anisotropy = 10.7696

XX= 30.6217 YX= 2.1322 ZX= 2.1322

XY= 2.2965 YY= 32.9273 ZY= 5.2862

XZ= 2.2965 YZ= 5.2862 ZZ= 32.9273

Eigenvalues: 27.6411 29.4967 39.3385

Eigenvectors:

(1) 0.000000 0.707107 -0.707107

(2) 0.941111 -0.239071 -0.239071

(3) 0.338098 0.665466 0.665466

14 H Isotropic = 32.1588 Anisotropy = 10.7696

XX= 30.6217 YX= -2.1322 ZX= -2.1322

XY= -2.2965 YY= 32.9273 ZY= 5.2862

XZ= -2.2965 YZ= 5.2862 ZZ= 32.9273

Eigenvalues: 27.6411 29.4967 39.3385

Eigenvectors:

(1) 0.000000 0.707107 -0.707107

(2) 0.941111 0.239071 0.239071

(3) -0.338098 0.665466 0.665466

15 H Isotropic = 32.1588 Anisotropy = 10.7696

XX= 30.6217 YX= -2.1322 ZX= 2.1322

XY= -2.2965 YY= 32.9273 ZY= -5.2862

XZ= 2.2965 YZ= -5.2862 ZZ= 32.9273

Eigenvalues: 27.6411 29.4967 39.3385

Eigenvectors:

(1) 0.000000 0.707107 0.707107

(2) 0.941111 0.239071 -0.239071

(3) -0.338098 0.665466 -0.665466

16 H Isotropic = 32.1588 Anisotropy = 10.7696

XX= 32.9273 YX= -5.2862 ZX= -2.2965

XY= -5.2862 YY= 32.9273 ZY= 2.2965

XZ= -2.1322 YZ= 2.1322 ZZ= 30.6217

Eigenvalues: 27.6411 29.4967 39.3385

Eigenvectors:

(1) 0.707107 0.707107 0.000000

(2) 0.239071 -0.239071 0.941111

(3) 0.665466 -0.665466 -0.338098

17 H Isotropic = 32.1588 Anisotropy = 10.7696

XX= 32.9273 YX= 2.2965 ZX= -5.2862

XY= 2.1322 YY= 30.6217 ZY= -2.1322

XZ= -5.2862 YZ= -2.2965 ZZ= 32.9273

Eigenvalues: 27.6411 29.4967 39.3385

Eigenvectors:

(1) 0.707107 0.000000 0.707107

(2) -0.239071 0.941111 0.239071

(3) 0.665466 0.338098 -0.665466

Leave Link 1002 at Wed Jan 31 05:08:56 1996, MaxMem= 5000000 cpu: 9695.1

(Enter /gauss/g94/l601.exe)

Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.

**********************************************************************

Population analysis using the SCF density.

SUMMARY: Total Natural Atomic and Molecular Charges and Atomic Hybridizations

Atom Natural Charge Valence Populations

---- -------------- --------------------------------------------

S P D F G

Unit 1:

C 1 Q = -1.15130 e 1.2066 3.9376 0.0075

ratio 1.000 : 3.263 : 0.006

Si 2 Q = 1.85500 e 0.7454 1.3653 0.0355

ratio 1.000 : 1.832 : 0.048

C 3 Q = -1.15130 e 1.2066 3.9376 0.0075

ratio 1.000 : 3.263 : 0.006

C 4 Q = -1.15130 e 1.2066 3.9376 0.0075

ratio 1.000 : 3.263 : 0.006

C 5 Q = -1.15130 e 1.2066 3.9376 0.0075

ratio 1.000 : 3.263 : 0.006

H 6 Q = 0.22918 e 0.7702 0.0006

ratio 1.000 : 0.001

H 7 Q = 0.22918 e 0.7702 0.0006

ratio 1.000 : 0.001

H 8 Q = 0.22918 e 0.7702 0.0006

ratio 1.000 : 0.001

H 9 Q = 0.22918 e 0.7702 0.0006

ratio 1.000 : 0.001

H 10 Q = 0.22918 e 0.7702 0.0006

ratio 1.000 : 0.001

H 11 Q = 0.22918 e 0.7702 0.0006

ratio 1.000 : 0.001

H 12 Q = 0.22918 e 0.7702 0.0006

ratio 1.000 : 0.001

H 13 Q = 0.22918 e 0.7702 0.0006

ratio 1.000 : 0.001

H 14 Q = 0.22918 e 0.7702 0.0006

ratio 1.000 : 0.001

H 15 Q = 0.22918 e 0.7702 0.0006

ratio 1.000 : 0.001

H 16 Q = 0.22918 e 0.7702 0.0006

ratio 1.000 : 0.001

H 17 Q = 0.22918 e 0.7702 0.0006

ratio 1.000 : 0.001

Total, unit 1 0.000000

Grand Total 0.000000

Leave Link 607 at Wed Jan 31 05:09:58 1996, MaxMem= 5000000 cpu: 43.4

(Enter /gauss/g94/l9999.exe)

Test job not archived.

1\1\FAU-CCC-INDIGO2\SP\RHF\6-31++G(d,p)\C4H12Si1\MAERKER\31-Jan-1996\0

\\#P HF/6-31++G** NMR TEST SCF=DIRECT nAME=MAERKER GUESS=READ\\(Me)4Si

Td; //MP2-FC/6-31+G(d,p)\\0,1\C\Si,1,1.8860795\C,2,1.8860795,1,109.47

122063\C,2,1.8860795,1,109.47122063,3,120.,0\C,2,1.8860795,1,109.47122

063,3,240.,0\H,1,1.09156891,2,111.21356984,3,60.,0\H,3,1.09156891,2,11

1.21356984,1,60.,0\H,4,1.09156891,2,111.21356984,1,60.,0\H,5,1.0915689

1,2,111.21356984,1,60.,0\H,1,1.09156891,2,111.21356984,3,180.,0\H,3,1.

09156891,2,111.21356984,1,180.,0\H,4,1.09156891,2,111.21356984,1,180.,

0\H,5,1.09156891,2,111.21356984,1,180.,0\H,1,1.09156891,2,111.21356984

,3,-60.,0\H,3,1.09156891,2,111.21356984,1,-60.,0\H,4,1.09156891,2,111.

21356984,1,-60.,0\H,5,1.09156891,2,111.21356984,1,-60.,0\\Version=SGI-

G94RevB.1\State=1-A1\HF=-447.4373525\RMSD=2.512e-09\Dipole=0.,0.,0.\PG

=TD [O(Si1),4C3(C1),6SGD(H2)]\\@

I MET A TRAVELLER FROM AN ANTIQUE LAND

WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE

STAND IN THE DESERT..... NEAR THEM, ON THE SAND,

HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN,

AND WRINKLED LIP, AND SNEER OF COLD COMMAND

TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ

WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS

THE HAND THAT MOCKED THEM, AND THE HEART THAT FED-

AND ON THE PEDESTAL THESE WORDS APPEAR

MY nAME IS OZYMANDIAS, KING OF KINGS--

LOOK ON MY WORKS YE MIGHTY AND DESPAIR.

NOTHING BESIDE REMAINS, ROUND THE DECAY

OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE

THE LONE AND LEVEL SANDS STRETCH FAR AWAY.

SHELLEY

Job cpu time: 0 days 2 hours 51 minutes 16.6 seconds.

File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1

Normal termination of Gaussian 94

SHARCEND

*FILE: maerker,1996-01-30GMT225458.sharc

SHARC GIAO-G94/RHF/6-31GDP C4H12SI1 _0. //RP2-FC/6-31+GDP /TD @m

TEXT FIGU (Me)4Si

SHARCNR 2224

SHARCID maerker,1996-01-30GMT225458

NUCS 17

N=C 6.0 0.000000 0.000000 0.000000 202.4635 202.463500 1.604700 1.604700 1.604700 202.463500 1.604700 1.604700 1.604700 202.463500

N=Si 14.0 0.000000 0.000000 1.886079 448.2302 448.230200 0.000000 0.000000 0.000000 448.230200 0.000000 0.000000 0.000000 448.230200

N=C 6.0 1.778213 0.000000 2.514773 202.4635 202.463500 1.604700 -1.604700 1.604700 202.463500 -1.604700 -1.604700 -1.604700 202.463500

N=C 6.0 -0.889106 1.539977 2.514773 202.4635 202.463500 -1.604700 1.604700 -1.604700 202.463500 -1.604700 1.604700 -1.604700 202.463500

N=C 6.0 -0.889106 -1.539977 2.514773 202.4635 202.463500 -1.604700 -1.604700 -1.604700 202.463500 1.604700 -1.604700 1.604700 202.463500

N=H 1.0 0.508801 -0.881269 -0.394979 32.2049 32.999100 -2.233400 5.395200 -2.293700 30.616400 -2.293700 5.395200 -2.233400 32.999100

N=H 1.0 2.320203 0.881269 2.166730 32.2049 32.999100 -2.233400 -5.395200 -2.293700 30.616400 2.293700 -5.395200 2.233400 32.999100

N=H 1.0 -1.923303 1.568720 2.166730 32.2049 30.616400 2.293700 -2.293700 2.233400 32.999100 -5.395200 -2.233400 -5.395200 32.999100

N=H 1.0 -0.396900 -2.449989 2.166730 32.2049 32.999100 -5.395200 2.233400 -5.395200 32.999100 -2.233400 2.293700 -2.293700 30.616400

N=H 1.0 -1.017602 0.000000 -0.394979 32.2049 32.999100 5.395200 -2.233400 5.395200 32.999100 -2.233400 -2.293700 -2.293700 30.616400

N=H 1.0 1.811402 0.000000 3.605837 32.2049 32.999100 5.395200 2.233400 5.395200 32.999100 2.233400 2.293700 2.293700 30.616400

N=H 1.0 -0.905701 1.568720 3.605837 32.2049 32.999100 2.233400 5.395200 2.293700 30.616400 2.293700 5.395200 2.233400 32.999100

N=H 1.0 -0.905701 -1.568720 3.605837 32.2049 30.616400 2.293700 2.293700 2.233400 32.999100 5.395200 2.233400 5.395200 32.999100

N=H 1.0 0.508801 0.881269 -0.394979 32.2049 30.616400 -2.293700 -2.293700 -2.233400 32.999100 5.395200 -2.233400 5.395200 32.999100

N=H 1.0 2.320203 -0.881269 2.166730 32.2049 30.616400 -2.293700 2.293700 -2.233400 32.999100 -5.395200 2.233400 -5.395200 32.999100

N=H 1.0 -0.396900 2.449989 2.166730 32.2049 32.999100 -5.395200 -2.233400 -5.395200 32.999100 2.233400 -2.293700 2.293700 30.616400

N=H 1.0 -1.923303 -1.568720 2.166730 32.2049 32.999100 2.233400 -5.395200 2.293700 30.616400 -2.293700 -5.395200 -2.233400 32.999100

CHAR 0

NAME maerker

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY Shigo-arc g94 V0.5 1996-01-13 A.Dransfld

VERSION Gaussian 94: SGI-G94RevB.1 16-Apr-1995

NRE 245.44516283

Normal termination of Gaussian 94

Convg = 0.1159D-08 -V/T = 2.0005

Inv2: IOpt= 1 Iter= 1 AM= 3.68D-16 Conv= 1.00D-12.

There are 37 symmetry adapted basis functions of A symmetry.

There are 34 symmetry adapted basis functions of B1 symmetry.

There are 34 symmetry adapted basis functions of B2 symmetry.

There are 34 symmetry adapted basis functions of B3 symmetry.

139 basis functions 248 primitive gaussians

Alpha occ. eigenvalues -- -68.74093 -11.19336 -11.19336 -11.19336 -11.19334

Alpha occ. eigenvalues -- -6.09616 -4.20241 -4.20241 -4.20241 -0.97009

Alpha occ. eigenvalues -- -0.91742 -0.91742 -0.91742 -0.62047 -0.56253

Alpha occ. eigenvalues -- -0.56253 -0.56253 -0.54449 -0.54449 -0.52384

Alpha occ. eigenvalues -- -0.52384 -0.52384 -0.41967 -0.41967 -0.41967

Alpha virt. eigenvalues -- 0.20288 0.23580 0.23580 0.23580 0.27911

Alpha virt. eigenvalues -- 0.27911 0.27911 0.29771 0.29771 0.36066

**********************************************************************

Population analysis using the SCF density.

SUMMARY: Total Natural Atomic and Molecular Charges and Atomic Hybridizations

Atom Natural Charge Valence Populations

---- -------------- --------------------------------------------

S P D F G

Unit 1:

C 1 Q = -1.21038 e 1.2281 3.9759 0.0068

ratio 1.000 : 3.237 : 0.006

Si 2 Q = 1.96116 e 0.7110 1.2933 0.0362

ratio 1.000 : 1.819 : 0.051

C 3 Q = -1.21038 e 1.2281 3.9759 0.0068

ratio 1.000 : 3.237 : 0.006

C 4 Q = -1.21038 e 1.2281 3.9759 0.0068

ratio 1.000 : 3.237 : 0.006

C 5 Q = -1.21038 e 1.2281 3.9759 0.0068

ratio 1.000 : 3.237 : 0.006

H 6 Q = 0.24003 e 0.7593 0.0006

ratio 1.000 : 0.001

H 7 Q = 0.24003 e 0.7593 0.0006

ratio 1.000 : 0.001

H 8 Q = 0.24003 e 0.7593 0.0006

ratio 1.000 : 0.001

H 9 Q = 0.24003 e 0.7593 0.0006

ratio 1.000 : 0.001

H 10 Q = 0.24003 e 0.7593 0.0006

ratio 1.000 : 0.001

H 11 Q = 0.24003 e 0.7593 0.0006

ratio 1.000 : 0.001

H 12 Q = 0.24003 e 0.7593 0.0006

ratio 1.000 : 0.001

H 13 Q = 0.24003 e 0.7593 0.0006

ratio 1.000 : 0.001

H 14 Q = 0.24003 e 0.7593 0.0006

ratio 1.000 : 0.001

H 15 Q = 0.24003 e 0.7593 0.0006

ratio 1.000 : 0.001

H 16 Q = 0.24003 e 0.7593 0.0006

ratio 1.000 : 0.001

H 17 Q = 0.24003 e 0.7593 0.0006

ratio 1.000 : 0.001

Total, unit 1 0.000000

Grand Total 0.000000

1\1\FAU-CCC-INDIGO2\SP\RHF\6-31G(d,p)\C4H12Si1\MAERKER\30-Jan-1996\0\\

#P HF/6-31G** NMR TEST SCF=DIRECT nAME=MAERKER GUESS=HUCKEL\\(Me)4Si T

d; //MP2-FC/6-31+G(d,p)\\0,1\C\Si,1,1.8860795\C,2,1.8860795,1,109.4712

2063\C,2,1.8860795,1,109.47122063,3,120.,0\C,2,1.8860795,1,109.4712206

3,3,240.,0\H,1,1.09156891,2,111.21356984,3,60.,0\H,3,1.09156891,2,111.

21356984,1,60.,0\H,4,1.09156891,2,111.21356984,1,60.,0\H,5,1.09156891,

2,111.21356984,1,60.,0\H,1,1.09156891,2,111.21356984,3,180.,0\H,3,1.09

156891,2,111.21356984,1,180.,0\H,4,1.09156891,2,111.21356984,1,180.,0\

H,5,1.09156891,2,111.21356984,1,180.,0\H,1,1.09156891,2,111.21356984,3

,-60.,0\H,3,1.09156891,2,111.21356984,1,-60.,0\H,4,1.09156891,2,111.21

356984,1,-60.,0\H,5,1.09156891,2,111.21356984,1,-60.,0\\Version=SGI-G9

4RevB.1\HF=-447.43433\RMSD=1.159e-09\Dipole=0.,0.,0.\PG=TD [O(Si1),4C3

(C1),6SGD(H2)]\\@

SHARCEND

*FILE: maerker,1996-01-30GMT225448.sharc

SHARC GIAO-G94/RHF/3-21G C4H12SI1 _0. //RMP2-FC/6-31+GDP /TD @m

TEXT FIGU (Me)4Si

SHARCNR 2228

SHARCID maerker,1996-01-30GMT225448

NUCS 17

N=C 6.0 0.000000 0.000000 0.000000 214.4899 214.489900 1.129100 1.129100 1.129100 214.489900 1.129100 1.129100 1.129100 214.489900

N=Si 14.0 0.000000 0.000000 1.886079 544.0620 544.062000 0.000000 0.000000 0.000000 544.062000 0.000000 0.000000 0.000000 544.062000

N=C 6.0 1.778213 0.000000 2.514773 214.4899 214.489900 1.129100 -1.129100 1.129100 214.489900 -1.129100 -1.129100 -1.129100 214.489900

N=C 6.0 -0.889106 1.539977 2.514773 214.4899 214.489900 -1.129100 1.129100 -1.129100 214.489900 -1.129100 1.129100 -1.129100 214.489900

N=C 6.0 -0.889106 -1.539977 2.514773 214.4899 214.489900 -1.129100 -1.129100 -1.129100 214.489900 1.129100 -1.129100 1.129100 214.489900

N=H 1.0 0.508801 -0.881269 -0.394979 33.7375 34.702600 -2.134500 5.569400 -1.907600 31.807300 -1.907600 5.569400 -2.134500 34.702600

N=H 1.0 2.320203 0.881269 2.166730 33.7375 34.702600 -2.134500 -5.569400 -1.907600 31.807300 1.907600 -5.569400 2.134500 34.702600

N=H 1.0 -1.923303 1.568720 2.166730 33.7375 31.807300 1.907600 -1.907600 2.134500 34.702600 -5.569400 -2.134500 -5.569400 34.702600

N=H 1.0 -0.396900 -2.449989 2.166730 33.7375 34.702600 -5.569400 2.134500 -5.569400 34.702600 -2.134500 1.907600 -1.907600 31.807300

N=H 1.0 -1.017602 0.000000 -0.394979 33.7375 34.702600 5.569400 -2.134500 5.569400 34.702600 -2.134500 -1.907600 -1.907600 31.807300

N=H 1.0 1.811402 0.000000 3.605837 33.7375 34.702600 5.569400 2.134500 5.569400 34.702600 2.134500 1.907600 1.907600 31.807300

N=H 1.0 -0.905701 1.568720 3.605837 33.7375 34.702600 2.134500 5.569400 1.907600 31.807300 1.907600 5.569400 2.134500 34.702600

N=H 1.0 -0.905701 -1.568720 3.605837 33.7375 31.807300 1.907600 1.907600 2.134500 34.702600 5.569400 2.134500 5.569400 34.702600

N=H 1.0 0.508801 0.881269 -0.394979 33.7375 31.807300 -1.907600 -1.907600 -2.134500 34.702600 5.569400 -2.134500 5.569400 34.702600

N=H 1.0 2.320203 -0.881269 2.166730 33.7375 31.807300 -1.907600 1.907600 -2.134500 34.702600 -5.569400 2.134500 -5.569400 34.702600

N=H 1.0 -0.396900 2.449989 2.166730 33.7375 34.702600 -5.569400 -2.134500 -5.569400 34.702600 2.134500 -1.907600 1.907600 31.807300

N=H 1.0 -1.923303 -1.568720 2.166730 33.7375 34.702600 2.134500 -5.569400 1.907600 31.807300 -1.907600 -5.569400 -2.134500 34.702600

CHAR 0

NAME maerker

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY Shigo-arc g94 V0.5 1996-01-13 A.Dransfld

VERSION Gaussian 94, Revision B.2,

NRE 245.44516283

Gaussian 94: SGI-G94RevB.1 16-Apr-1995

Normal termination of Gaussian 94

Convg = 0.2922D-08 -V/T = 2.0017

Inv2: IOpt= 1 Iter= 1 AM= 3.04D-16 Conv= 1.00D-12.

There are 19 symmetry adapted basis functions of A symmetry.

There are 18 symmetry adapted basis functions of B1 symmetry.

There are 18 symmetry adapted basis functions of B2 symmetry.

There are 18 symmetry adapted basis functions of B3 symmetry.

73 basis functions 123 primitive gaussians

Alpha occ. eigenvalues -- -68.28999 -11.13646 -11.13622 -11.13622 -11.13622

Alpha occ. eigenvalues -- -6.08931 -4.18557 -4.18557 -4.18557 -0.97784

Alpha occ. eigenvalues -- -0.92110 -0.92110 -0.92110 -0.62873 -0.56558

Alpha occ. eigenvalues -- -0.56558 -0.56558 -0.54638 -0.54638 -0.52550

Alpha occ. eigenvalues -- -0.52550 -0.52550 -0.41781 -0.41781 -0.41781

Alpha virt. eigenvalues -- 0.24089 0.25947 0.25947 0.25947 0.31453

Alpha virt. eigenvalues -- 0.31453 0.31453 0.32315 0.32315 0.38188

Alpha virt. eigenvalues -- 0.38188 0.38188 0.38721 0.38721 0.38721

Alpha virt. eigenvalues -- 0.42165 0.65412 0.65412 0.65412 0.67481

Alpha virt. eigenvalues -- 0.84662 0.84662 1.09409 1.11752 1.11752

Alpha virt. eigenvalues -- 1.11752 1.14967 1.14967 1.14967 1.21522

Alpha virt. eigenvalues -- 1.21522 1.21522 1.33422 1.33422 1.33422

Alpha virt. eigenvalues -- 1.37691 1.37691 1.38015 1.38015 1.38015

Alpha virt. eigenvalues -- 1.44417 1.44417 1.44417 1.46515 2.01483

Alpha virt. eigenvalues -- 2.01483 2.01483 2.32802

GIAO Magnetic shielding tensor (ppm):

1 C Isotropic = 214.4899 Anisotropy = 3.3874

XX= 214.4899 YX= 1.1291 ZX= 1.1291

XY= 1.1291 YY= 214.4899 ZY= 1.1291

XZ= 1.1291 YZ= 1.1291 ZZ= 214.4899

Eigenvalues: 213.3608 213.3608 216.7482

Eigenvectors:

(1) -0.222215 -0.569308 0.791523

(2) 0.785676 -0.585282 -0.200394

(3) 0.577350 0.577350 0.577350

2 Si Isotropic = 544.0620 Anisotropy = 0.0000

XX= 544.0620 YX= 0.0000 ZX= 0.0000

XY= 0.0000 YY= 544.0620 ZY= 0.0000

XZ= 0.0000 YZ= 0.0000 ZZ= 544.0620

Eigenvalues: 544.0620 544.0620 544.0620

Eigenvectors:

(1) 0.995364 0.047462 -0.083652

(2) 0.080975 0.055762 0.995155

(3) -0.051897 0.997315 -0.051660

3 C Isotropic = 214.4899 Anisotropy = 3.3874

XX= 214.4899 YX= 1.1291 ZX= -1.1291

XY= 1.1291 YY= 214.4899 ZY= -1.1291

XZ= -1.1291 YZ= -1.1291 ZZ= 214.4899

Eigenvalues: 213.3608 213.3608 216.7482

Eigenvectors:

(1) 0.273869 0.529209 0.803078

(2) 0.769196 -0.621775 0.147421

(3) 0.577350 0.577350 -0.577350

4 C Isotropic = 214.4899 Anisotropy = 3.3874

XX= 214.4899 YX= -1.1291 ZX= 1.1291

XY= -1.1291 YY= 214.4899 ZY= -1.1291

XZ= 1.1291 YZ= -1.1291 ZZ= 214.4899

Eigenvalues: 213.3608 213.3608 216.7482

Eigenvectors:

(1) -0.244196 0.552644 0.796840

(2) 0.779124 0.601042 -0.178082

(3) 0.577350 -0.577350 0.577350

5 C Isotropic = 214.4899 Anisotropy = 3.3874

XX= 214.4899 YX= -1.1291 ZX= -1.1291

XY= -1.1291 YY= 214.4899 ZY= 1.1291

XZ= -1.1291 YZ= 1.1291 ZZ= 214.4899

Eigenvalues: 213.3608 213.3608 216.7482

Eigenvectors:

(1) 0.219328 -0.571454 0.790782

(2) 0.786487 0.583187 0.203300

(3) 0.577350 -0.577350 -0.577350

6 H Isotropic = 33.7375 Anisotropy = 11.1138

XX= 34.7026 YX= -1.9076 ZX= 5.5694

XY= -2.1345 YY= 31.8073 ZY= -2.1345

XZ= 5.5694 YZ= -1.9076 ZZ= 34.7026

Eigenvalues: 29.1332 30.9326 41.1467

Eigenvectors:

(1) 0.707107 0.000000 -0.707107

(2) 0.206927 0.956223 0.206927

(3) 0.676152 -0.292639 0.676152

7 H Isotropic = 33.7375 Anisotropy = 11.1138

XX= 34.7026 YX= -1.9076 ZX= -5.5694

XY= -2.1345 YY= 31.8073 ZY= 2.1345

XZ= -5.5694 YZ= 1.9076 ZZ= 34.7026

Eigenvalues: 29.1332 30.9326 41.1467

Eigenvectors:

(1) 0.707107 0.000000 0.707107

(2) 0.206927 0.956223 -0.206927

(3) 0.676152 -0.292639 -0.676152

8 H Isotropic = 33.7375 Anisotropy = 11.1138

XX= 31.8073 YX= 2.1345 ZX= -2.1345

XY= 1.9076 YY= 34.7026 ZY= -5.5694

XZ= -1.9076 YZ= -5.5694 ZZ= 34.7026

Eigenvalues: 29.1332 30.9326 41.1467

Eigenvectors:

(1) 0.000000 0.707107 0.707107

(2) 0.956223 -0.206927 0.206927

(3) 0.292639 0.676152 -0.676152

9 H Isotropic = 33.7375 Anisotropy = 11.1138

XX= 34.7026 YX= -5.5694 ZX= 1.9076

XY= -5.5694 YY= 34.7026 ZY= -1.9076

XZ= 2.1345 YZ= -2.1345 ZZ= 31.8073

Eigenvalues: 29.1332 30.9326 41.1467

Eigenvectors:

(1) 0.707107 0.707107 0.000000

(2) -0.206927 0.206927 0.956223

(3) 0.676152 -0.676152 0.292639

10 H Isotropic = 33.7375 Anisotropy = 11.1138

XX= 34.7026 YX= 5.5694 ZX= -1.9076

XY= 5.5694 YY= 34.7026 ZY= -1.9076

XZ= -2.1345 YZ= -2.1345 ZZ= 31.8073

Eigenvalues: 29.1332 30.9326 41.1467

Eigenvectors:

(1) 0.707107 -0.707107 0.000000

(2) 0.206927 0.206927 0.956223

(3) 0.676152 0.676152 -0.292639

11 H Isotropic = 33.7375 Anisotropy = 11.1138

XX= 34.7026 YX= 5.5694 ZX= 1.9076

XY= 5.5694 YY= 34.7026 ZY= 1.9076

XZ= 2.1345 YZ= 2.1345 ZZ= 31.8073

Eigenvalues: 29.1332 30.9326 41.1467

Eigenvectors:

(1) 0.707107 -0.707107 0.000000

(2) -0.206927 -0.206927 0.956223

(3) 0.676152 0.676152 0.292639

12 H Isotropic = 33.7375 Anisotropy = 11.1138

XX= 34.7026 YX= 1.9076 ZX= 5.5694

XY= 2.1345 YY= 31.8073 ZY= 2.1345

XZ= 5.5694 YZ= 1.9076 ZZ= 34.7026

Eigenvalues: 29.1332 30.9326 41.1467

Eigenvectors:

(1) 0.707107 0.000000 -0.707107

(2) -0.206927 0.956223 -0.206927

(3) 0.676152 0.292639 0.676152

13 H Isotropic = 33.7375 Anisotropy = 11.1138

XX= 31.8073 YX= 2.1345 ZX= 2.1345

XY= 1.9076 YY= 34.7026 ZY= 5.5694

XZ= 1.9076 YZ= 5.5694 ZZ= 34.7026

Eigenvalues: 29.1332 30.9326 41.1467

Eigenvectors:

(1) 0.000000 0.707107 -0.707107

(2) 0.956223 -0.206927 -0.206927

(3) 0.292639 0.676152 0.676152

14 H Isotropic = 33.7375 Anisotropy = 11.1138

XX= 31.8073 YX= -2.1345 ZX= -2.1345

XY= -1.9076 YY= 34.7026 ZY= 5.5694

XZ= -1.9076 YZ= 5.5694 ZZ= 34.7026

Eigenvalues: 29.1332 30.9326 41.1467

Eigenvectors:

(1) 0.000000 0.707107 -0.707107

(2) 0.956223 0.206927 0.206927

(3) -0.292639 0.676152 0.676152

15 H Isotropic = 33.7375 Anisotropy = 11.1138

XX= 31.8073 YX= -2.1345 ZX= 2.1345

XY= -1.9076 YY= 34.7026 ZY= -5.5694

XZ= 1.9076 YZ= -5.5694 ZZ= 34.7026

Eigenvalues: 29.1332 30.9326 41.1467

Eigenvectors:

(1) 0.000000 0.707107 0.707107

(2) 0.956223 0.206927 -0.206927

(3) -0.292639 0.676152 -0.676152

16 H Isotropic = 33.7375 Anisotropy = 11.1138

XX= 34.7026 YX= -5.5694 ZX= -1.9076

XY= -5.5694 YY= 34.7026 ZY= 1.9076

XZ= -2.1345 YZ= 2.1345 ZZ= 31.8073

Eigenvalues: 29.1332 30.9326 41.1467

Eigenvectors:

(1) 0.707107 0.707107 0.000000

(2) 0.206927 -0.206927 0.956223

(3) 0.676152 -0.676152 -0.292639

17 H Isotropic = 33.7375 Anisotropy = 11.1138

XX= 34.7026 YX= 1.9076 ZX= -5.5694

XY= 2.1345 YY= 31.8073 ZY= -2.1345

XZ= -5.5694 YZ= -1.9076 ZZ= 34.7026

Eigenvalues: 29.1332 30.9326 41.1467

Eigenvectors:

(1) 0.707107 0.000000 0.707107

(2) -0.206927 0.956223 0.206927

(3) 0.676152 0.292639 -0.676152

Leave Link 1002 at Tue Jan 30 21:04:01 1996, MaxMem= 5000000 cpu: 315.5

(Enter /gauss/g94/l601.exe)

Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.

**********************************************************************

Population analysis using the SCF density.

SUMMARY: Total Natural Atomic and Molecular Charges and Atomic Hybridizations

Atom Natural Charge Valence Populations

---- -------------- --------------------------------------------

S P D F G

Unit 1:

C 1 Q = -1.21842 e 1.2094 4.0099

ratio 1.000 : 3.316

Si 2 Q = 1.92086 e 0.7292 1.3517

ratio 1.000 : 1.854

C 3 Q = -1.21842 e 1.2094 4.0099

ratio 1.000 : 3.316

C 4 Q = -1.21842 e 1.2094 4.0099

ratio 1.000 : 3.316

C 5 Q = -1.21842 e 1.2094 4.0099

ratio 1.000 : 3.316

H 6 Q = 0.24607 e 0.7539

H 7 Q = 0.24607 e 0.7539

H 8 Q = 0.24607 e 0.7539

H 9 Q = 0.24607 e 0.7539

H 10 Q = 0.24607 e 0.7539

H 11 Q = 0.24607 e 0.7539

H 12 Q = 0.24607 e 0.7539

H 13 Q = 0.24607 e 0.7539

H 14 Q = 0.24607 e 0.7539

H 15 Q = 0.24607 e 0.7539

H 16 Q = 0.24607 e 0.7539

H 17 Q = 0.24607 e 0.7539

Total, unit 1 0.000000

Grand Total 0.000000

Leave Link 607 at Tue Jan 30 21:04:11 1996, MaxMem= 5000000 cpu: 5.2

(Enter /gauss/g94/l9999.exe)

Test job not archived.

1\1\FAU-CCC-INDIGO2\SP\RHF\3-21G\C4H12Si1\MAERKER\30-Jan-1996\0\\#P HF

/3-21G NMR TEST SCF=DIRECT nAME=MAERKER\\(Me)4Si Td; //MP2-FC/6-31+G(d

,p)\\0,1\C\Si,1,1.8860795\C,2,1.8860795,1,109.47122063\C,2,1.8860795,1

,109.47122063,3,120.,0\C,2,1.8860795,1,109.47122063,3,240.,0\H,1,1.091

56891,2,111.21356984,3,60.,0\H,3,1.09156891,2,111.21356984,1,60.,0\H,4

,1.09156891,2,111.21356984,1,60.,0\H,5,1.09156891,2,111.21356984,1,60.

,0\H,1,1.09156891,2,111.21356984,3,180.,0\H,3,1.09156891,2,111.2135698

4,1,180.,0\H,4,1.09156891,2,111.21356984,1,180.,0\H,5,1.09156891,2,111

.21356984,1,180.,0\H,1,1.09156891,2,111.21356984,3,-60.,0\H,3,1.091568

91,2,111.21356984,1,-60.,0\H,4,1.09156891,2,111.21356984,1,-60.,0\H,5,

1.09156891,2,111.21356984,1,-60.,0\\Version=SGI-G94RevB.1\State=1-A1\H

F=-445.044891\RMSD=2.922e-09\Dipole=0.,0.,0.\PG=TD [O(Si1),4C3(C1),6SG

D(H2)]\\@

I MET A TRAVELLER FROM AN ANTIQUE LAND

WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE

STAND IN THE DESERT..... NEAR THEM, ON THE SAND,

HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN,

AND WRINKLED LIP, AND SNEER OF COLD COMMAND

TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ

WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS

THE HAND THAT MOCKED THEM, AND THE HEART THAT FED-

AND ON THE PEDESTAL THESE WORDS APPEAR

MY nAME IS OZYMANDIAS, KING OF KINGS--

LOOK ON MY WORKS YE MIGHTY AND DESPAIR.

NOTHING BESIDE REMAINS, ROUND THE DECAY

OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE

THE LONE AND LEVEL SANDS STRETCH FAR AWAY.

SHELLEY

Job cpu time: 0 days 0 hours 6 minutes 35.4 seconds.

File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1

Normal termination of Gaussian 94

SHARCEND

*FILE: govindan,1996-01-14GMT120723.sharc

SHARC GIAO-G94/RHF/6-31GD C4H12SI1 _0. //RMP2-FU/6-31GD /TD @m

TEXT FIGU Tetramethylsilane. Reference for NMR. calc.

SHARCNR 2114

SHARCID govindan,1996-01-14GMT120723

NUCS 17

N=C 6.0 0.000000 0.000000 0.000000 200.6435 200.643500 1.497800 1.497800 1.497800 200.643500 1.497800 1.497800 1.497800 200.643500

N=Si 14.0 0.000000 0.000000 1.884947 449.9864 449.986400 0.000000 0.000000 0.000000 449.986400 0.000000 0.000000 0.000000 449.986400

N=C 6.0 1.777145 0.000000 2.513262 200.6435 200.643500 1.497800 -1.497800 1.497800 200.643500 -1.497800 -1.497800 -1.497800 200.643500

N=C 6.0 -0.888572 1.539053 2.513262 200.6435 200.643500 -1.497800 1.497800 -1.497800 200.643500 -1.497800 1.497800 -1.497800 200.643500

N=C 6.0 -0.888572 -1.539053 2.513262 200.6435 200.643500 -1.497800 -1.497800 -1.497800 200.643500 1.497800 -1.497800 1.497800 200.643500

N=H 1.0 0.509831 -0.883053 -0.397226 32.6984 33.393900 -1.999000 5.036400 -2.069200 31.307200 -2.069200 5.036400 -1.999000 33.393900

N=H 1.0 2.321597 0.883053 2.164998 32.6984 33.393900 -1.999000 -5.036400 -2.069200 31.307200 2.069200 -5.036400 1.999000 33.393900

N=H 1.0 -1.925545 1.569035 2.164998 32.6984 31.307200 2.069200 -2.069200 1.999000 33.393900 -5.036400 -1.999000 -5.036400 33.393900

N=H 1.0 -0.396052 -2.452088 2.164998 32.6984 33.393900 -5.036400 1.999000 -5.036400 33.393900 -1.999000 2.069200 -2.069200 31.307200

N=H 1.0 -1.019662 0.000000 -0.397226 32.6984 33.393900 5.036400 -1.999000 5.036400 33.393900 -1.999000 -2.069200 -2.069200 31.307200

N=H 1.0 1.811766 0.000000 3.607017 32.6984 33.393900 5.036400 1.999000 5.036400 33.393900 1.999000 2.069200 2.069200 31.307200

N=H 1.0 -0.905883 1.569035 3.607017 32.6984 33.393900 1.999000 5.036400 2.069200 31.307200 2.069200 5.036400 1.999000 33.393900

N=H 1.0 -0.905883 -1.569035 3.607017 32.6984 31.307200 2.069200 2.069200 1.999000 33.393900 5.036400 1.999000 5.036400 33.393900

N=H 1.0 0.509831 0.883053 -0.397226 32.6984 31.307200 -2.069200 -2.069200 -1.999000 33.393900 5.036400 -1.999000 5.036400 33.393900

N=H 1.0 2.321597 -0.883053 2.164998 32.6984 31.307200 -2.069200 2.069200 -1.999000 33.393900 -5.036400 1.999000 -5.036400 33.393900

N=H 1.0 -0.396052 2.452088 2.164998 32.6984 33.393900 -5.036400 -1.999000 -5.036400 33.393900 1.999000 -2.069200 2.069200 31.307200

N=H 1.0 -1.925545 -1.569035 2.164998 32.6984 33.393900 1.999000 -5.036400 2.069200 31.307200 -2.069200 -5.036400 -1.999000 33.393900

CHAR 0

NAME govindan

GROUP ccc_erlangen

PERM EVERY_BODY

NRE 245.39370452

EXTRACTED_BY Shigo-arc g94 V0.5 1996-01-13 A.Dransfld

VERSION Gaussian 94, Revision B.2,

Gaussian 94: HP-PARisc-HPUX-G94RevB.1 16-Apr-1995

Normal termination of Gaussian 94

Convg = 0.2697D-08 -V/T = 2.0006

Inv2: IOpt= 1 Iter= 1 AM= 3.67D-16 Conv= 1.00D-12.

There are 28 symmetry adapted basis functions of A symmetry.

There are 25 symmetry adapted basis functions of B1 symmetry.

There are 25 symmetry adapted basis functions of B2 symmetry.

There are 25 symmetry adapted basis functions of B3 symmetry.

103 basis functions 212 primitive gaussians

Alpha occ. eigenvalues -- -68.74181 -11.19399 -11.19399 -11.19399 -11.19397

Alpha occ. eigenvalues -- -6.09689 -4.20316 -4.20316 -4.20316 -0.96973

Alpha occ. eigenvalues -- -0.91664 -0.91664 -0.91664 -0.62111 -0.56293

Alpha occ. eigenvalues -- -0.56293 -0.56293 -0.54500 -0.54500 -0.52441

Alpha occ. eigenvalues -- -0.52441 -0.52441 -0.42065 -0.42065 -0.42065

Alpha virt. eigenvalues -- 0.20260 0.23588 0.23588 0.23588 0.27861

Alpha virt. eigenvalues -- 0.27861 0.27861 0.29629 0.29629 0.35983

Alpha virt. eigenvalues -- 0.35983 0.35983 0.36324 0.36324 0.36324

Alpha virt. eigenvalues -- 0.40828 0.56410 0.56410 0.56410 0.58052

Alpha virt. eigenvalues -- 0.64988 0.64988 0.81712 0.81712 0.81712

Alpha virt. eigenvalues -- 0.92024 0.97250 0.97250 0.97250 0.97972

Alpha virt. eigenvalues -- 0.97972 0.97972 0.99547 0.99547 1.16042

Alpha virt. eigenvalues -- 1.16042 1.16042 1.19528 1.19528 1.19528

Alpha virt. eigenvalues -- 1.20605 1.21410 1.21410 1.21410 1.22890

Alpha virt. eigenvalues -- 1.22890 1.29489 1.29489 1.29489 1.53236

Alpha virt. eigenvalues -- 1.53236 1.53236 1.63375 1.95652 1.95652

Alpha virt. eigenvalues -- 1.95652 2.08183 2.08183 2.13399 2.13399

Alpha virt. eigenvalues -- 2.13399 2.37147 2.56671 2.56671 2.56671

Alpha virt. eigenvalues -- 2.62459 2.62459 2.62459 2.63461 2.63461

Alpha virt. eigenvalues -- 2.64099 2.64099 2.64099 3.45928 4.57182

Alpha virt. eigenvalues -- 4.65605 4.65605 4.65605

GIAO Magnetic shielding tensor (ppm):

1 C Isotropic = 200.6435 Anisotropy = 4.4933

XX= 200.6435 YX= 1.4978 ZX= 1.4978

XY= 1.4978 YY= 200.6435 ZY= 1.4978

XZ= 1.4978 YZ= 1.4978 ZZ= 200.6435

Eigenvalues: 199.1458 199.1458 203.6390

2 Si Isotropic = 449.9864 Anisotropy = 0.0000

XX= 449.9864 YX= 0.0000 ZX= 0.0000

XY= 0.0000 YY= 449.9864 ZY= 0.0000

XZ= 0.0000 YZ= 0.0000 ZZ= 449.9864

Eigenvalues: 449.9864 449.9864 449.9864

3 C Isotropic = 200.6435 Anisotropy = 4.4933

XX= 200.6435 YX= 1.4978 ZX= -1.4978

XY= 1.4978 YY= 200.6435 ZY= -1.4978

XZ= -1.4978 YZ= -1.4978 ZZ= 200.6435

Eigenvalues: 199.1458 199.1458 203.6390

4 C Isotropic = 200.6435 Anisotropy = 4.4933

XX= 200.6435 YX= -1.4978 ZX= 1.4978

XY= -1.4978 YY= 200.6435 ZY= -1.4978

XZ= 1.4978 YZ= -1.4978 ZZ= 200.6435

Eigenvalues: 199.1458 199.1458 203.6390

5 C Isotropic = 200.6435 Anisotropy = 4.4933

XX= 200.6435 YX= -1.4978 ZX= -1.4978

XY= -1.4978 YY= 200.6435 ZY= 1.4978

XZ= -1.4978 YZ= 1.4978 ZZ= 200.6435

Eigenvalues: 199.1458 199.1458 203.6390

6 H Isotropic = 32.6984 Anisotropy = 10.1228

XX= 33.3939 YX= -2.0692 ZX= 5.0364

XY= -1.9990 YY= 31.3072 ZY= -1.9990

XZ= 5.0364 YZ= -2.0692 ZZ= 33.3939

Eigenvalues: 28.3576 30.2906 39.4469

7 H Isotropic = 32.6984 Anisotropy = 10.1228

XX= 33.3939 YX= -2.0692 ZX= -5.0364

XY= -1.9990 YY= 31.3072 ZY= 1.9990

XZ= -5.0364 YZ= 2.0692 ZZ= 33.3939

Eigenvalues: 28.3576 30.2906 39.4469

8 H Isotropic = 32.6984 Anisotropy = 10.1228

XX= 31.3072 YX= 1.9990 ZX= -1.9990

XY= 2.0692 YY= 33.3939 ZY= -5.0364

XZ= -2.0692 YZ= -5.0364 ZZ= 33.3939

Eigenvalues: 28.3576 30.2906 39.4469

9 H Isotropic = 32.6984 Anisotropy = 10.1228

XX= 33.3939 YX= -5.0364 ZX= 2.0692

XY= -5.0364 YY= 33.3939 ZY= -2.0692

XZ= 1.9990 YZ= -1.9990 ZZ= 31.3072

Eigenvalues: 28.3576 30.2906 39.4469

10 H Isotropic = 32.6984 Anisotropy = 10.1228

XX= 33.3939 YX= 5.0364 ZX= -2.0692

XY= 5.0364 YY= 33.3939 ZY= -2.0692

XZ= -1.9990 YZ= -1.9990 ZZ= 31.3072

Eigenvalues: 28.3576 30.2906 39.4469

11 H Isotropic = 32.6984 Anisotropy = 10.1228

XX= 33.3939 YX= 5.0364 ZX= 2.0692

XY= 5.0364 YY= 33.3939 ZY= 2.0692

XZ= 1.9990 YZ= 1.9990 ZZ= 31.3072

Eigenvalues: 28.3576 30.2906 39.4469

12 H Isotropic = 32.6984 Anisotropy = 10.1228

XX= 33.3939 YX= 2.0692 ZX= 5.0364

XY= 1.9990 YY= 31.3072 ZY= 1.9990

XZ= 5.0364 YZ= 2.0692 ZZ= 33.3939

Eigenvalues: 28.3576 30.2906 39.4469

13 H Isotropic = 32.6984 Anisotropy = 10.1228

XX= 31.3072 YX= 1.9990 ZX= 1.9990

XY= 2.0692 YY= 33.3939 ZY= 5.0364

XZ= 2.0692 YZ= 5.0364 ZZ= 33.3939

Eigenvalues: 28.3576 30.2906 39.4469

14 H Isotropic = 32.6984 Anisotropy = 10.1228

XX= 31.3072 YX= -1.9990 ZX= -1.9990

XY= -2.0692 YY= 33.3939 ZY= 5.0364

XZ= -2.0692 YZ= 5.0364 ZZ= 33.3939

Eigenvalues: 28.3576 30.2906 39.4469

15 H Isotropic = 32.6984 Anisotropy = 10.1228

XX= 31.3072 YX= -1.9990 ZX= 1.9990

XY= -2.0692 YY= 33.3939 ZY= -5.0364

XZ= 2.0692 YZ= -5.0364 ZZ= 33.3939

Eigenvalues: 28.3576 30.2906 39.4469

16 H Isotropic = 32.6984 Anisotropy = 10.1228

XX= 33.3939 YX= -5.0364 ZX= -2.0692

XY= -5.0364 YY= 33.3939 ZY= 2.0692

XZ= -1.9990 YZ= 1.9990 ZZ= 31.3072

Eigenvalues: 28.3576 30.2906 39.4469

17 H Isotropic = 32.6984 Anisotropy = 10.1228

XX= 33.3939 YX= 2.0692 ZX= -5.0364

XY= 1.9990 YY= 31.3072 ZY= -1.9990

XZ= -5.0364 YZ= -2.0692 ZZ= 33.3939

Eigenvalues: 28.3576 30.2906 39.4469

**********************************************************************

Population analysis using the SCF density.

SUMMARY: Total Natural Atomic and Molecular Charges and Atomic Hybridizations

Atom Natural Charge Valence Populations

---- -------------- --------------------------------------------

S P D F G

Unit 1:

C 1 Q = -1.19864 e 1.2275 3.9641 0.0074

ratio 1.000 : 3.229 : 0.006

Si 2 Q = 1.95948 e 0.7100 1.2957 0.0364

ratio 1.000 : 1.825 : 0.051

C 3 Q = -1.19864 e 1.2275 3.9641 0.0074

ratio 1.000 : 3.229 : 0.006

C 4 Q = -1.19864 e 1.2275 3.9641 0.0074

ratio 1.000 : 3.229 : 0.006

C 5 Q = -1.19864 e 1.2275 3.9641 0.0074

ratio 1.000 : 3.229 : 0.006

H 6 Q = 0.23626 e 0.7637

H 7 Q = 0.23626 e 0.7637

H 8 Q = 0.23626 e 0.7637

H 9 Q = 0.23626 e 0.7637

H 10 Q = 0.23626 e 0.7637

H 11 Q = 0.23626 e 0.7637

H 12 Q = 0.23626 e 0.7637

H 13 Q = 0.23626 e 0.7637

H 14 Q = 0.23626 e 0.7637

H 15 Q = 0.23626 e 0.7637

H 16 Q = 0.23626 e 0.7637

H 17 Q = 0.23626 e 0.7637

Total, unit 1 0.000000

Grand Total 0.000000

Test job not archived.

1\1\FAU-CCC-HP104\SP\RHF\6-31G(d)\C4H12Si1\GOVINDAN\14-Jan-1996\0\\# H

F/6-31G* NMR=GIAO TEST nAME=GOVINDAN\\Si(CH3)4 - Tetramethylsilane. Re

ference for NMR. calc. MP2(FU)/6-31G* opt.\\0,1\C\Si,1,1.88494683\C,2,

1.88494683,1,109.47122063\C,2,1.88494683,1,109.47122063,3,120.,0\C,2,1

.88494683,1,109.47122063,3,240.,0\H,1,1.09430261,2,111.28422841,3,60.,

0\H,3,1.09430261,2,111.28422841,1,60.,0\H,4,1.09430261,2,111.28422841,

1,60.,0\H,5,1.09430261,2,111.28422841,1,60.,0\H,1,1.09430261,2,111.284

22841,3,180.,0\H,3,1.09430261,2,111.28422841,1,180.,0\H,4,1.09430261,2

,111.28422841,1,180.,0\H,5,1.09430261,2,111.28422841,1,180.,0\H,1,1.09

430261,2,111.28422841,3,300.,0\H,3,1.09430261,2,111.28422841,1,300.,0\

H,4,1.09430261,2,111.28422841,1,300.,0\H,5,1.09430261,2,111.28422841,1

,300.,0\\Version=HP-PARisc-HPUX-G94RevB.1\HF=-447.413026\RMSD=2.697e-0

9\Dipole=0.,0.,0.\PG=TD [O(Si1),4C3(C1),6SGD(H2)]\\@

SHARCEND

*FILE: maerker,1996-01-30GMT225503.sharc

SHARC GIAO-G94/RHF/6-31GD C4H12SI1 _0. //RMP2-FC/6-31+GDP /TD @m

TEXT FIGU (Me)4Si

SHARCNR 2222

SHARCID maerker,1996-01-30GMT225503

NUCS 17

N=C 6.0 0.000000 0.000000 0.000000 201.0731 201.073100 1.489500 1.489500 1.489500 201.073100 1.489500 1.489500 1.489500 201.073100

N=Si 14.0 0.000000 0.000000 1.886079 449.8852 449.885200 0.000000 0.000000 0.000000 449.885200 0.000000 0.000000 0.000000 449.885200

N=C 6.0 1.778213 0.000000 2.514773 201.0731 201.073100 1.489500 -1.489500 1.489500 201.073100 -1.489500 -1.489500 -1.489500 201.073100

N=C 6.0 -0.889106 1.539977 2.514773 201.0731 201.073100 -1.489500 1.489500 -1.489500 201.073100 -1.489500 1.489500 -1.489500 201.073100

N=C 6.0 -0.889106 -1.539977 2.514773 201.0731 201.073100 -1.489500 -1.489500 -1.489500 201.073100 1.489500 -1.489500 1.489500 201.073100

N=H 1.0 0.508801 -0.881269 -0.394979 32.7817 33.474900 -2.015400 5.052700 -2.080200 31.395200 -2.080200 5.052700 -2.015400 33.474900

N=H 1.0 2.320203 0.881269 2.166730 32.7817 33.474900 -2.015400 -5.052700 -2.080200 31.395200 2.080200 -5.052700 2.015400 33.474900

N=H 1.0 -1.923303 1.568720 2.166730 32.7817 31.395200 2.080200 -2.080200 2.015400 33.474900 -5.052700 -2.015400 -5.052700 33.474900

N=H 1.0 -0.396900 -2.449989 2.166730 32.7817 33.474900 -5.052700 2.015400 -5.052700 33.474900 -2.015400 2.080200 -2.080200 31.395200

N=H 1.0 -1.017602 0.000000 -0.394979 32.7817 33.474900 5.052700 -2.015400 5.052700 33.474900 -2.015400 -2.080200 -2.080200 31.395200

N=H 1.0 1.811402 0.000000 3.605837 32.7817 33.474900 5.052700 2.015400 5.052700 33.474900 2.015400 2.080200 2.080200 31.395200

N=H 1.0 -0.905701 1.568720 3.605837 32.7817 33.474900 2.015400 5.052700 2.080200 31.395200 2.080200 5.052700 2.015400 33.474900

N=H 1.0 -0.905701 -1.568720 3.605837 32.7817 31.395200 2.080200 2.080200 2.015400 33.474900 5.052700 2.015400 5.052700 33.474900

N=H 1.0 0.508801 0.881269 -0.394979 32.7817 31.395200 -2.080200 -2.080200 -2.015400 33.474900 5.052700 -2.015400 5.052700 33.474900

N=H 1.0 2.320203 -0.881269 2.166730 32.7817 31.395200 -2.080200 2.080200 -2.015400 33.474900 -5.052700 2.015400 -5.052700 33.474900

N=H 1.0 -0.396900 2.449989 2.166730 32.7817 33.474900 -5.052700 -2.015400 -5.052700 33.474900 2.015400 -2.080200 2.080200 31.395200

N=H 1.0 -1.923303 -1.568720 2.166730 32.7817 33.474900 2.015400 -5.052700 2.080200 31.395200 -2.080200 -5.052700 -2.015400 33.474900

CHAR 0

NAME maerker

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY Shigo-arc g94 V0.5 1996-01-13 A.Dransfld

VERSION Gaussian 94, Revision B.2,

NRE 245.44516283

Gaussian 94: SGI-G94RevB.1 16-Apr-1995

Normal termination of Gaussian 94

Convg = 0.2458D-08 -V/T = 2.0005

Inv2: IOpt= 1 Iter= 1 AM= 5.54D-16 Conv= 1.00D-12.

There are 28 symmetry adapted basis functions of A symmetry.

There are 25 symmetry adapted basis functions of B1 symmetry.

There are 25 symmetry adapted basis functions of B2 symmetry.

There are 25 symmetry adapted basis functions of B3 symmetry.

103 basis functions 212 primitive gaussians

Guess basis functions will be translated to current atomic coordinates.

Alpha occ. eigenvalues -- -68.74178 -11.19309 -11.19309 -11.19309 -11.19307

Alpha occ. eigenvalues -- -6.09681 -4.20308 -4.20308 -4.20308 -0.97020

Alpha occ. eigenvalues -- -0.91749 -0.91749 -0.91749 -0.62102 -0.56362

Alpha occ. eigenvalues -- -0.56362 -0.56362 -0.54583 -0.54583 -0.52534

Alpha occ. eigenvalues -- -0.52534 -0.52534 -0.42026 -0.42026 -0.42026

Alpha virt. eigenvalues -- 0.20295 0.23599 0.23599 0.23599 0.27922

Alpha virt. eigenvalues -- 0.27922 0.27922 0.29727 0.29727 0.36059

**********************************************************************

Population analysis using the SCF density.

SUMMARY: Total Natural Atomic and Molecular Charges and Atomic Hybridizations

Atom Natural Charge Valence Populations

---- -------------- --------------------------------------------

S P D F G

Unit 1:

C 1 Q = -1.19660 e 1.2258 3.9639 0.0074

ratio 1.000 : 3.234 : 0.006

Si 2 Q = 1.95617 e 0.7118 1.2973 0.0363

ratio 1.000 : 1.823 : 0.051

C 3 Q = -1.19660 e 1.2258 3.9639 0.0074

ratio 1.000 : 3.234 : 0.006

C 4 Q = -1.19660 e 1.2258 3.9639 0.0074

ratio 1.000 : 3.234 : 0.006

C 5 Q = -1.19660 e 1.2258 3.9639 0.0074

ratio 1.000 : 3.234 : 0.006

H 6 Q = 0.23585 e 0.7641

H 7 Q = 0.23585 e 0.7641

H 8 Q = 0.23585 e 0.7641

H 9 Q = 0.23585 e 0.7641

H 10 Q = 0.23585 e 0.7641

H 11 Q = 0.23585 e 0.7641

H 12 Q = 0.23585 e 0.7641

H 13 Q = 0.23585 e 0.7641

H 14 Q = 0.23585 e 0.7641

H 15 Q = 0.23585 e 0.7641

H 16 Q = 0.23585 e 0.7641

H 17 Q = 0.23585 e 0.7641

Total, unit 1 0.000000

Grand Total 0.000000

1\1\FAU-CCC-INDIGO2\SP\RHF\6-31G(d)\C4H12Si1\MAERKER\30-Jan-1996\0\\#P

HF/6-31G* NMR TEST SCF=DIRECT nAME=MAERKER GUESS=READ\\(Me)4Si Td; //

MP2-FC/6-31+G(d,p)\\0,1\C\Si,1,1.8860795\C,2,1.8860795,1,109.47122063\

C,2,1.8860795,1,109.47122063,3,120.,0\C,2,1.8860795,1,109.47122063,3,2

40.,0\H,1,1.09156891,2,111.21356984,3,60.,0\H,3,1.09156891,2,111.21356

984,1,60.,0\H,4,1.09156891,2,111.21356984,1,60.,0\H,5,1.09156891,2,111

.21356984,1,60.,0\H,1,1.09156891,2,111.21356984,3,180.,0\H,3,1.0915689

1,2,111.21356984,1,180.,0\H,4,1.09156891,2,111.21356984,1,180.,0\H,5,1

.09156891,2,111.21356984,1,180.,0\H,1,1.09156891,2,111.21356984,3,-60.

,0\H,3,1.09156891,2,111.21356984,1,-60.,0\H,4,1.09156891,2,111.2135698

4,1,-60.,0\H,5,1.09156891,2,111.21356984,1,-60.,0\\Version=SGI-G94RevB

.1\State=1-A1\HF=-447.4132727\RMSD=2.458e-09\Dipole=0.,0.,0.\PG=TD [O(

Si1),4C3(C1),6SGD(H2)]\\@

SHARCEND

*FILE: maerker,1996-01-30GMT225500.sharc

SHARC GIAO-G94/RHF/6-31G C4H12SI1 _0. //RMP2-FC/6-31+GDP /TD @m

TEXT FIGU (Me)4Si

SHARCNR 2223

SHARCID maerker,1996-01-30GMT225500

NUCS 17

N=C 6.0 0.000000 0.000000 0.000000 207.9900 207.990000 1.988800 1.988800 1.988800 207.990000 1.988800 1.988800 1.988800 207.990000

N=Si 14.0 0.000000 0.000000 1.886079 486.8189 486.818900 0.000000 0.000000 0.000000 486.818900 0.000000 0.000000 0.000000 486.818900

N=C 6.0 1.778213 0.000000 2.514773 207.9900 207.990000 1.988800 -1.988800 1.988800 207.990000 -1.988800 -1.988800 -1.988800 207.990000

N=C 6.0 -0.889106 1.539977 2.514773 207.9900 207.990000 -1.988800 1.988800 -1.988800 207.990000 -1.988800 1.988800 -1.988800 207.990000

N=C 6.0 -0.889106 -1.539977 2.514773 207.9900 207.990000 -1.988800 -1.988800 -1.988800 207.990000 1.988800 -1.988800 1.988800 207.990000

N=H 1.0 0.508801 -0.881269 -0.394979 33.5483 34.462500 -2.133800 5.800400 -1.984600 31.719800 -1.984600 5.800400 -2.133800 34.462500

N=H 1.0 2.320203 0.881269 2.166730 33.5483 34.462500 -2.133800 -5.800400 -1.984600 31.719800 1.984600 -5.800400 2.133800 34.462500

N=H 1.0 -1.923303 1.568720 2.166730 33.5483 31.719800 1.984600 -1.984600 2.133800 34.462500 -5.800400 -2.133800 -5.800400 34.462500

N=H 1.0 -0.396900 -2.449989 2.166730 33.5483 34.462500 -5.800400 2.133800 -5.800400 34.462500 -2.133800 1.984600 -1.984600 31.719800

N=H 1.0 -1.017602 0.000000 -0.394979 33.5483 34.462500 5.800400 -2.133800 5.800400 34.462500 -2.133800 -1.984600 -1.984600 31.719800

N=H 1.0 1.811402 0.000000 3.605837 33.5483 34.462500 5.800400 2.133800 5.800400 34.462500 2.133800 1.984600 1.984600 31.719800

N=H 1.0 -0.905701 1.568720 3.605837 33.5483 34.462500 2.133800 5.800400 1.984600 31.719800 1.984600 5.800400 2.133800 34.462500

N=H 1.0 -0.905701 -1.568720 3.605837 33.5483 31.719800 1.984600 1.984600 2.133800 34.462500 5.800400 2.133800 5.800400 34.462500

N=H 1.0 0.508801 0.881269 -0.394979 33.5483 31.719800 -1.984600 -1.984600 -2.133800 34.462500 5.800400 -2.133800 5.800400 34.462500

N=H 1.0 2.320203 -0.881269 2.166730 33.5483 31.719800 -1.984600 1.984600 -2.133800 34.462500 -5.800400 2.133800 -5.800400 34.462500

N=H 1.0 -0.396900 2.449989 2.166730 33.5483 34.462500 -5.800400 -2.133800 -5.800400 34.462500 2.133800 -1.984600 1.984600 31.719800

N=H 1.0 -1.923303 -1.568720 2.166730 33.5483 34.462500 2.133800 -5.800400 1.984600 31.719800 -1.984600 -5.800400 -2.133800 34.462500

CHAR 0

NAME maerker

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY Shigo-arc g94 V0.5 1996-01-13 A.Dransfld

VERSION Gaussian 94: SGI-G94RevB.1 16-Apr-1995

NRE 245.44516283

Normal termination of Gaussian 94

Convg = 0.5145D-08 -V/T = 1.9992

Inv2: IOpt= 1 Iter= 1 AM= 3.60D-16 Conv= 1.00D-12.

There are 19 symmetry adapted basis functions of A symmetry.

There are 18 symmetry adapted basis functions of B1 symmetry.

There are 18 symmetry adapted basis functions of B2 symmetry.

There are 18 symmetry adapted basis functions of B3 symmetry.

73 basis functions 182 primitive gaussians

Alpha occ. eigenvalues -- -68.76541 -11.19567 -11.19567 -11.19567 -11.19565

Alpha occ. eigenvalues -- -6.12742 -4.23260 -4.23260 -4.23260 -0.97968

Alpha occ. eigenvalues -- -0.92295 -0.92295 -0.92295 -0.63153 -0.56603

Alpha occ. eigenvalues -- -0.56603 -0.56603 -0.54610 -0.54610 -0.52592

Alpha occ. eigenvalues -- -0.52592 -0.52592 -0.41720 -0.41720 -0.41720

Alpha virt. eigenvalues -- 0.20140 0.23667 0.23667 0.23667 0.27552

Alpha virt. eigenvalues -- 0.27552 0.27552 0.30264 0.30264 0.35579

**********************************************************************

Population analysis using the SCF density.

SUMMARY: Total Natural Atomic and Molecular Charges and Atomic Hybridizations

Atom Natural Charge Valence Populations

---- -------------- --------------------------------------------

S P D F G

Unit 1:

C 1 Q = -1.22566 e 1.2201 4.0061

ratio 1.000 : 3.283

Si 2 Q = 1.87307 e 0.7230 1.4054

ratio 1.000 : 1.944

C 3 Q = -1.22566 e 1.2201 4.0061

ratio 1.000 : 3.283

C 4 Q = -1.22566 e 1.2201 4.0061

ratio 1.000 : 3.283

C 5 Q = -1.22566 e 1.2201 4.0061

ratio 1.000 : 3.283

H 6 Q = 0.25246 e 0.7475

H 7 Q = 0.25246 e 0.7475

H 8 Q = 0.25246 e 0.7475

H 9 Q = 0.25246 e 0.7475

H 10 Q = 0.25246 e 0.7475

H 11 Q = 0.25246 e 0.7475

H 12 Q = 0.25246 e 0.7475

H 13 Q = 0.25246 e 0.7475

H 14 Q = 0.25246 e 0.7475

H 15 Q = 0.25246 e 0.7475

H 16 Q = 0.25246 e 0.7475

H 17 Q = 0.25246 e 0.7475

Total, unit 1 0.000000

Grand Total 0.000000

1\1\FAU-CCC-INDIGO2\SP\RHF\6-31G\C4H12Si1\MAERKER\30-Jan-1996\0\\#HF/6

-31G NMR TEST SCF=DIRECT nAME=MAERKER\\(Me)4Si Td; //MP2-FC/6-31+G(d,p

)\\0,1\C\Si,1,1.8860795\C,2,1.8860795,1,109.47122063\C,2,1.8860795,1,1

09.47122063,3,120.,0\C,2,1.8860795,1,109.47122063,3,240.,0\H,1,1.09156

891,2,111.21356984,3,60.,0\H,3,1.09156891,2,111.21356984,1,60.,0\H,4,1

.09156891,2,111.21356984,1,60.,0\H,5,1.09156891,2,111.21356984,1,60.,0

\H,1,1.09156891,2,111.21356984,3,180.,0\H,3,1.09156891,2,111.21356984,

1,180.,0\H,4,1.09156891,2,111.21356984,1,180.,0\H,5,1.09156891,2,111.2

1356984,1,180.,0\H,1,1.09156891,2,111.21356984,3,-60.,0\H,3,1.09156891

,2,111.21356984,1,-60.,0\H,4,1.09156891,2,111.21356984,1,-60.,0\H,5,1.

09156891,2,111.21356984,1,-60.,0\\Version=SGI-G94RevB.1\State=1-A1\HF=

-447.3150387\RMSD=5.145e-09\Dipole=0.,0.,0.\PG=TD [O(Si1),4C3(C1),6SGD

(H2)]\\@

SHARCEND

*FILE: dransfld,1996-03-05GMT191153.sharc

SHARC GIAO-G94/RHF/6-311GD C4H12SI1 _0. //RMP2-FC/6-31+GD /TD @u

TEXT FIGU (Me)4Si

SHARCNR 2467

SHARCID dransfld,1996-03-05GMT191153

NUCS 17

N=C 6.0 1.08966300 1.08966300 1.08966300 194.16 194.1590 1.7213 1.7213 1.7213 194.1590 1.7213 1.7213 1.7213 194.1590

N=Si 14.0 0.00000000 0.00000000 0.00000000 394.97 394.9668 0.0000 0.0000 0.0000 394.9668 0.0000 0.0000 0.0000 394.9668

N=C 6.0 -1.08966300 -1.08966300 1.08966300 194.16 194.1590 1.7213 -1.7213 1.7213 194.1590 -1.7213 -1.7213 -1.7213 194.1590

N=C 6.0 -1.08966300 1.08966300 -1.08966300 194.16 194.1590 -1.7213 1.7213 -1.7213 194.1590 -1.7213 1.7213 -1.7213 194.1590

N=C 6.0 1.08966300 -1.08966300 -1.08966300 194.16 194.1590 -1.7213 -1.7213 -1.7213 194.1590 1.7213 -1.7213 1.7213 194.1590

N=H 1.0 1.73635600 0.48549800 1.73635600 32.53 33.2861 -1.9553 4.8057 -2.0062 31.0188 -2.0062 4.8057 -1.9553 33.2861

N=H 1.0 -1.73635600 -0.48549800 1.73635600 32.53 33.2861 -1.9553 -4.8057 -2.0062 31.0188 2.0062 -4.8057 1.9553 33.2861

N=H 1.0 -0.48549800 1.73635600 -1.73635600 32.53 31.0188 2.0062 -2.0062 1.9553 33.2861 -4.8057 -1.9553 -4.8057 33.2861

N=H 1.0 1.73635600 -1.73635600 -0.48549800 32.53 33.2861 -4.8057 1.9553 -4.8057 33.2861 -1.9553 2.0062 -2.0062 31.0188

N=H 1.0 1.73635600 1.73635600 0.48549800 32.53 33.2861 4.8057 -1.9553 4.8057 33.2861 -1.9553 -2.0062 -2.0062 31.0188

N=H 1.0 -1.73635600 -1.73635600 0.48549800 32.53 33.2861 4.8057 1.9553 4.8057 33.2861 1.9553 2.0062 2.0062 31.0188

N=H 1.0 -1.73635600 0.48549800 -1.73635600 32.53 33.2861 1.9553 4.8057 2.0062 31.0188 2.0062 4.8057 1.9553 33.2861

N=H 1.0 0.48549800 -1.73635600 -1.73635600 32.53 31.0188 2.0062 2.0062 1.9553 33.2861 4.8057 1.9553 4.8057 33.2861

N=H 1.0 0.48549800 1.73635600 1.73635600 32.53 31.0188 -2.0062 -2.0062 -1.9553 33.2861 4.8057 -1.9553 4.8057 33.2861

N=H 1.0 -0.48549800 -1.73635600 1.73635600 32.53 31.0188 -2.0062 2.0062 -1.9553 33.2861 -4.8057 1.9553 -4.8057 33.2861

N=H 1.0 -1.73635600 1.73635600 -0.48549800 32.53 33.2861 -4.8057 -1.9553 -4.8057 33.2861 1.9553 -2.0062 2.0062 31.0188

N=H 1.0 1.73635600 -0.48549800 -1.73635600 32.53 33.2861 1.9553 -4.8057 2.0062 31.0188 -2.0062 -4.8057 -1.9553 33.2861

CHAR 0

NAME dransfld

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY shigo-arc_g94x V 0.5 1996-02-26 A.Dransfeld

NRE 245.0595135014

DATE Tue Mar 5 02:39:37 MET 1996

PROGRAM G94

PRG_VERSION HP-PARisc-HPUX-G94RevB.1

TERMINATION normal

COORD ORIENTATION Standard

SYMMETRY_FRAME Framework group TD[O(Si),4C3(C),6SGD(H2)]

<!MODELED=A94!>

1\1\FAU-CCC-HP106\SP\RHF\6-311G(d)\C4H12Si1\DRANSFLD\05-Mar-1996\0\\#R

HF/6-311G* TEST NMR NAME=DRANSFLD SCF=DIRECT\\(Me)4Si sharc all //RMP2

-FC/6-31+GD\\0,1\C,0,-0.8521404442,-0.3034622904,-1.6564619203\Si,0,0.

,0.,0.\C,0,1.8691113664,-0.1445315462,-0.2182478497\C,0,-0.4290200891,

1.7300077229,0.6205754051\C,0,-0.587950833,-1.2820138863,1.2541343648\

H,0,-0.6225260916,-1.3023484959,-2.0449742688\H,0,2.2430478967,0.58847

97264,-0.9423363753\H,0,-1.5101970572,1.8467225146,0.7579517807\H,0,-0

.3531811888,-2.2999951603,0.9224182402\H,0,-1.9415740155,-0.2264278277

,-1.5635187497\H,0,2.3946835907,0.0268249751,0.7282451652\H,0,0.051707

3076,1.9379432616,1.5834368849\H,0,-0.1103247479,-1.1328537451,2.22935

88634\H,0,-0.5313053447,0.4264476706,-2.408615186\H,0,2.1518271498,-1.

1403164401,-0.5786954581\H,0,-0.0999283864,2.4995980129,-0.0871446556\

H,0,-1.6722291127,-1.2240744921,1.4038737592\\Version=HP-PARisc-HPUX-G

94RevB.1\HF=-447.4618416\RMSD=4.988e-09\Dipole=0.,0.,0.\PG=TD [O(Si1),

4C3(C1),6SGD(H2)]\\@

<!/MODELED=A94!>

SHARCEND

*FILE: govindan,1996-07-29GMT194024.sharc

SHARC DMM93/B2 C4H12SI1 _0. //B3LYP/SHV_sv_Pol1 /TD @m

TEXT FIGU TMS - Td as ref. for chemical shifts

SHARCNR 3488

SHARCID govindan,1996-07-29GMT194024

NUCS 17

N=C 6.0 1.098542 1.098542 1.098542 184.3 184.3 4.2 4.0 4.1 184.4 4.0 4.1 4.0 184.0

N=Si 14.0 0.000000 0.000000 0.000000 340.2 340.2 0.1 -0.1 0.1 340.2 -0.1 -0.1 0.0 340.2

N=C 6.0 -1.098542 -1.098542 1.098542 184.3 184.4 4.0 -3.9 4.0 184.2 -3.9 -3.9 -4.0 184.2

N=C 6.0 -1.098542 1.098542 -1.098542 183.8 183.8 -3.9 4.0 -3.9 183.9 -3.8 4.0 -3.7 183.8

N=C 6.0 1.098542 -1.098542 -1.098542 184.0 184.1 -4.0 -3.9 -3.9 184.0 3.9 -4.1 3.8 184.1

N=H 1.0 1.751409 0.486684 1.751409 30.4 31.2 -1.1 4.7 -3.0 28.9 -3.0 4.7 -1.1 31.2

N=H 1.0 -1.751409 -0.486684 1.751409 30.4 31.2 -1.1 -4.7 -3.0 28.9 3.0 -4.7 1.1 31.2

N=H 1.0 -0.486684 1.751409 -1.751409 30.4 28.9 3.0 -2.9 1.1 31.2 -4.7 -1.1 -4.7 31.2

N=H 1.0 1.751409 -1.751409 -0.486684 30.4 31.2 -4.7 1.1 -4.7 31.2 -1.1 3.0 -3.0 28.9

N=H 1.0 1.751409 1.751409 0.486684 30.5 31.2 4.7 -1.1 4.7 31.2 -1.1 -3.0 -3.0 28.9

N=H 1.0 -1.751409 -1.751409 0.486684 30.4 31.2 4.7 1.1 4.7 31.2 1.1 3.0 3.0 28.9

N=H 1.0 -1.751409 0.486684 -1.751409 30.4 31.2 1.1 4.7 3.0 28.9 3.0 4.7 1.1 31.2

N=H 1.0 0.486684 -1.751409 -1.751409 30.4 28.9 3.0 3.0 1.1 31.2 4.7 1.1 4.7 31.2

N=H 1.0 0.486684 1.751409 1.751409 30.4 28.9 -3.0 -3.0 -1.1 31.2 4.7 -1.1 4.7 31.2

N=H 1.0 -0.486684 -1.751409 1.751409 30.4 28.9 -3.0 3.0 -1.1 31.2 -4.7 1.1 -4.7 31.2

N=H 1.0 -1.751409 1.751409 -0.486684 30.4 31.2 -4.7 -1.1 -4.7 31.2 1.1 -3.0 3.0 28.9

N=H 1.0 1.751409 -0.486684 -1.751409 30.4 31.2 1.1 -4.7 3.0 28.9 -3.0 -4.7 -1.1 31.2

CHAR 0

NAME govindan

GROUP ccc_erlangen

PERM EVERY_BODY

mit grobem grid als default

EXTRACTED_BY shigo-arc_dmm93 V 0.6 1996-01-29 A.Dransfeld

CHEcked SCF CONVERGED

DATE Mon Jul 29 19:40:24 MESZ 1996

BASIS_START

SHV_sv_Pol1 is GEN @G94Basis: SHAsv.gbs; pol.gbs

da_te 1996-08-13

BASIS_END

TIME_CHF TIME: 0 hours 1 min. 54.41 sec.

MULTIPLICITY OF THE SYSTEM = 1

NUMBER OF ORBITAL BASIS FUNCTIONS = 201

NUMBER OF PRIMITIVE GAUSSIANS = 152

E_EL -689.518179 ELECTRONIC ENERGY

NRE 242.976473 NUCLEAR-REPULSION ENERGY

E_TOT -446.541706 TOTAL ENERGY

TMS - Td as ref. for chemical shifts //B3LYP/GEN @G94Basis: SHAsv.gbs; pol.gbs

GENERAL ORBITAL BASIS SET IS IGLO-II

INPUT IN CARTESIAN COORDINATES AND ANGSTROMS

INPUT ERROR - SPURIOUS " " AT POSITION 45

CHARGE OF THE SYSTEM = 0

MULTIPLICITY OF THE SYSTEM = 1 (SINGLET)

DIIS SCHEME TURNED ON

MIXING PARAMETER = .200

MAXIMUM NUMBER OF SCF CYCLES PER GEOMETRY = 80

LEVEL SHIFT PARAMETER (EV) = .000

ENERGY CONVERGENCE CRITERION (HARTREES) = .1000000E-05

DENSITY CONVERGENCE CRITERION = .1000000E-04

NMR OUTPUT ON

NUMERICAL ENERGY CALCULATION ON (LAST ITERATION)

<NO FIT> OF EXC-CORR POTENTIAL ON (LAST ITERATION)

SHARCEND

*FILE: dransfld,1996-08-14GMT151907.sharc

SHARC GIAO-G94/RHF/SHA_sv_Pol2 C4H12SI1 _0. //B3LYP/SHA_sv_Pol1 /TD @n

TEXT FIGU (Me)4Si

SHARCNR 3729

SHARCID dransfld,1996-08-14GMT151907

NUCS 17

N=C 6.0 1.09796400 1.09796400 1.09796400 191.94 191.9359 0.9726 0.9726 0.9726 191.9359 0.9726 0.9726 0.9726 191.9359

N=Si 14.0 0.00000000 0.00000000 0.00000000 453.45 453.4482 0.0000 0.0000 0.0000 453.4482 0.0000 0.0000 0.0000 453.4482

N=C 6.0 -1.09796400 -1.09796400 1.09796400 191.94 191.9359 0.9726 -0.9726 0.9726 191.9359 -0.9726 -0.9726 -0.9726 191.9359

N=C 6.0 -1.09796400 1.09796400 -1.09796400 191.94 191.9359 -0.9726 0.9726 -0.9726 191.9359 -0.9726 0.9726 -0.9726 191.9359

N=C 6.0 1.09796400 -1.09796400 -1.09796400 191.94 191.9359 -0.9726 -0.9726 -0.9726 191.9359 0.9726 -0.9726 0.9726 191.9359

N=H 1.0 1.75175100 0.48769700 1.75175100 32.32 33.1292 -1.5974 4.3127 -1.6565 30.6961 -1.6565 4.3127 -1.5974 33.1292

N=H 1.0 -1.75175100 -0.48769700 1.75175100 32.32 33.1292 -1.5974 -4.3127 -1.6565 30.6961 1.6565 -4.3127 1.5974 33.1292

N=H 1.0 -0.48769700 1.75175100 -1.75175100 32.32 30.6961 1.6565 -1.6565 1.5974 33.1292 -4.3127 -1.5974 -4.3127 33.1292

N=H 1.0 1.75175100 -1.75175100 -0.48769700 32.32 33.1292 -4.3127 1.5974 -4.3127 33.1292 -1.5974 1.6565 -1.6565 30.6961

N=H 1.0 1.75175100 1.75175100 0.48769700 32.32 33.1292 4.3127 -1.5974 4.3127 33.1292 -1.5974 -1.6565 -1.6565 30.6961

N=H 1.0 -1.75175100 -1.75175100 0.48769700 32.32 33.1292 4.3127 1.5974 4.3127 33.1292 1.5974 1.6565 1.6565 30.6961

N=H 1.0 -1.75175100 0.48769700 -1.75175100 32.32 33.1292 1.5974 4.3127 1.6565 30.6961 1.6565 4.3127 1.5974 33.1292

N=H 1.0 0.48769700 -1.75175100 -1.75175100 32.32 30.6961 1.6565 1.6565 1.5974 33.1292 4.3127 1.5974 4.3127 33.1292

N=H 1.0 0.48769700 1.75175100 1.75175100 32.32 30.6961 -1.6565 -1.6565 -1.5974 33.1292 4.3127 -1.5974 4.3127 33.1292

N=H 1.0 -0.48769700 -1.75175100 1.75175100 32.32 30.6961 -1.6565 1.6565 -1.5974 33.1292 -4.3127 1.5974 -4.3127 33.1292

N=H 1.0 -1.75175100 1.75175100 -0.48769700 32.32 33.1292 -4.3127 -1.5974 -4.3127 33.1292 1.5974 -1.6565 1.6565 30.6961

N=H 1.0 1.75175100 -0.48769700 -1.75175100 32.32 33.1292 1.5974 -4.3127 1.6565 30.6961 -1.6565 -4.3127 -1.5974 33.1292

CHAR 0

NAME dransfld

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY g94bc2sharc V 1.2 1996-08-05 A.Dransfeld

NRE 243.0285130043

DATE Wed Aug 14 16:41:13 MET 1996

PROGRAM G94

PRG_VERSION HP-PARisc-HPUX-G94RevC.3

TIMING Job cpu time: 0 days 0 hours 44 minutes 30.0 seconds.

TERMINATION normal

COORD ORIENTATION Standard

SYMMETRY_FRAME Framework group TD[O(Si),4C3(C),6SGD(H2)]

<!PROPERTY=WBI!>

Atom 1 2 3 4 5 6 7 8 9

---- ------ ------ ------ ------ ------ ------ ------ ------ ------

1. C .0000 .7595 .0084 .0084 .0084 .9426 .0005 .0005 .0005

2. Si .7595 .0000 .7595 .7595 .7595 .0050 .0050 .0050 .0050

3. C .0084 .7595 .0000 .0084 .0084 .0005 .9426 .0048 .0005

4. C .0084 .7595 .0084 .0000 .0084 .0048 .0005 .9426 .0048

5. C .0084 .7595 .0084 .0084 .0000 .0005 .0048 .0005 .9426

6. H .9426 .0050 .0005 .0048 .0005 .0000 .0000 .0000 .0000

7. H .0005 .0050 .9426 .0005 .0048 .0000 .0000 .0000 .0000

8. H .0005 .0050 .0048 .9426 .0005 .0000 .0000 .0000 .0000

9. H .0005 .0050 .0005 .0048 .9426 .0000 .0000 .0000 .0000

10. H .9426 .0050 .0048 .0005 .0005 .0005 .0000 .0000 .0000

11. H .0048 .0050 .9426 .0005 .0005 .0000 .0005 .0000 .0000

12. H .0048 .0050 .0005 .9426 .0005 .0003 .0000 .0005 .0000

13. H .0048 .0050 .0005 .0005 .9426 .0000 .0000 .0000 .0005

14. H .9426 .0050 .0005 .0005 .0048 .0005 .0000 .0000 .0000

15. H .0005 .0050 .9426 .0048 .0005 .0000 .0005 .0003 .0000

16. H .0005 .0050 .0005 .9426 .0048 .0000 .0000 .0005 .0003

17. H .0005 .0050 .0048 .0005 .9426 .0000 .0003 .0000 .0005

Atom 10 11 12 13 14 15 16 17

---- ------ ------ ------ ------ ------ ------ ------ ------

1. C .9426 .0048 .0048 .0048 .9426 .0005 .0005 .0005

2. Si .0050 .0050 .0050 .0050 .0050 .0050 .0050 .0050

3. C .0048 .9426 .0005 .0005 .0005 .9426 .0005 .0048

4. C .0005 .0005 .9426 .0005 .0005 .0048 .9426 .0005

5. C .0005 .0005 .0005 .9426 .0048 .0005 .0048 .9426

6. H .0005 .0000 .0003 .0000 .0005 .0000 .0000 .0000

7. H .0000 .0005 .0000 .0000 .0000 .0005 .0000 .0003

8. H .0000 .0000 .0005 .0000 .0000 .0003 .0005 .0000

9. H .0000 .0000 .0000 .0005 .0000 .0000 .0003 .0005

10. H .0000 .0003 .0000 .0000 .0005 .0000 .0000 .0000

11. H .0003 .0000 .0000 .0000 .0000 .0005 .0000 .0000

12. H .0000 .0000 .0000 .0000 .0000 .0000 .0005 .0000

13. H .0000 .0000 .0000 .0000 .0003 .0000 .0000 .0005

14. H .0005 .0000 .0000 .0003 .0000 .0000 .0000 .0000

15. H .0000 .0005 .0000 .0000 .0000 .0000 .0000 .0000

16. H .0000 .0000 .0005 .0000 .0000 .0000 .0000 .0000

17. H .0000 .0000 .0000 .0005 .0000 .0000 .0000 .0000

Wiberg bond index, Totals by atom:

<!/PROPERTY=WBI!>

<!MODELED=A94!>

1\1\FAU-CCC-DERIOC4\SP\RHF\Gen\C4H12Si1\DRANSFLD\14-Aug-1996\0\\#RHF/G

EN TEST NMR SCF=DIRECT\\(Me)4Si //B3LYP/SHA_sv_Pol1\\0,1\C,0,1.0979642

466,1.0979642466,1.0979642466\Si,0,0.,0.,0.\C,0,-1.0979642466,-1.09796

42466,1.0979642466\C,0,-1.0979642466,1.0979642466,-1.0979642466\C,0,1.

0979642466,-1.0979642466,-1.0979642466\H,0,1.7517513521,0.4876968568,1

.7517513521\H,0,-1.7517513521,-0.4876968568,1.7517513521\H,0,-0.487696

8568,1.7517513521,-1.7517513521\H,0,1.7517513521,-1.7517513521,-0.4876

968568\H,0,1.7517513521,1.7517513521,0.4876968568\H,0,-1.7517513521,-1

.7517513521,0.4876968568\H,0,-1.7517513521,0.4876968568,-1.7517513521\

H,0,0.4876968568,-1.7517513521,-1.7517513521\H,0,0.4876968568,1.751751

3521,1.7517513521\H,0,-0.4876968568,-1.7517513521,1.7517513521\H,0,-1.

7517513521,1.7517513521,-0.4876968568\H,0,1.7517513521,-0.4876968568,-

1.7517513521\\Version=HP-PARisc-HPUX-G94RevC.3\HF=-447.1920024\RMSD=4.

916e-09\Dipole=0.,0.,0.\PG=TD [O(Si1),4C3(C1),6SGD(H2)]\\@

<!/MODELED=A94!>

SHARCEND

*FILE: dransfld,1996-08-14GMT151905.sharc

SHARC GIAO-G94/RHF/6-31GD C4H12SI1 _0. //B3LYP/SHA_sv_Pol1 /TD @n

TEXT FIGU (Me)4Si

SHARCNR 3730

SHARCID dransfld,1996-08-14GMT151905

NUCS 17

N=C 6.0 1.09796400 1.09796400 1.09796400 197.90 197.8987 1.5947 1.5947 1.5947 197.8987 1.5947 1.5947 1.5947 197.8987

N=Si 14.0 0.00000000 0.00000000 0.00000000 449.36 449.3581 0.0000 0.0000 0.0000 449.3581 0.0000 0.0000 0.0000 449.3581

N=C 6.0 -1.09796400 -1.09796400 1.09796400 197.90 197.8987 1.5947 -1.5947 1.5947 197.8987 -1.5947 -1.5947 -1.5947 197.8987

N=C 6.0 -1.09796400 1.09796400 -1.09796400 197.90 197.8987 -1.5947 1.5947 -1.5947 197.8987 -1.5947 1.5947 -1.5947 197.8987

N=C 6.0 1.09796400 -1.09796400 -1.09796400 197.90 197.8987 -1.5947 -1.5947 -1.5947 197.8987 1.5947 -1.5947 1.5947 197.8987

N=H 1.0 1.75175100 0.48769700 1.75175100 32.24 32.9294 -1.9378 4.9178 -2.0099 30.8748 -2.0099 4.9178 -1.9378 32.9294

N=H 1.0 -1.75175100 -0.48769700 1.75175100 32.24 32.9294 -1.9378 -4.9178 -2.0099 30.8748 2.0099 -4.9178 1.9378 32.9294

N=H 1.0 -0.48769700 1.75175100 -1.75175100 32.24 30.8748 2.0099 -2.0099 1.9378 32.9294 -4.9178 -1.9378 -4.9178 32.9294

N=H 1.0 1.75175100 -1.75175100 -0.48769700 32.24 32.9294 -4.9178 1.9378 -4.9178 32.9294 -1.9378 2.0099 -2.0099 30.8748

N=H 1.0 1.75175100 1.75175100 0.48769700 32.24 32.9294 4.9178 -1.9378 4.9178 32.9294 -1.9378 -2.0099 -2.0099 30.8748

N=H 1.0 -1.75175100 -1.75175100 0.48769700 32.24 32.9294 4.9178 1.9378 4.9178 32.9294 1.9378 2.0099 2.0099 30.8748

N=H 1.0 -1.75175100 0.48769700 -1.75175100 32.24 32.9294 1.9378 4.9178 2.0099 30.8748 2.0099 4.9178 1.9378 32.9294

N=H 1.0 0.48769700 -1.75175100 -1.75175100 32.24 30.8748 2.0099 2.0099 1.9378 32.9294 4.9178 1.9378 4.9178 32.9294

N=H 1.0 0.48769700 1.75175100 1.75175100 32.24 30.8748 -2.0099 -2.0099 -1.9378 32.9294 4.9178 -1.9378 4.9178 32.9294

N=H 1.0 -0.48769700 -1.75175100 1.75175100 32.24 30.8748 -2.0099 2.0099 -1.9378 32.9294 -4.9178 1.9378 -4.9178 32.9294

N=H 1.0 -1.75175100 1.75175100 -0.48769700 32.24 32.9294 -4.9178 -1.9378 -4.9178 32.9294 1.9378 -2.0099 2.0099 30.8748

N=H 1.0 1.75175100 -0.48769700 -1.75175100 32.24 32.9294 1.9378 -4.9178 2.0099 30.8748 -2.0099 -4.9178 -1.9378 32.9294

CHAR 0

NAME dransfld

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY g94bc2sharc V 1.2 1996-08-05 A.Dransfeld

NRE 243.0285130043

DATE Wed Aug 14 16:42:17 MET 1996

PROGRAM G94

PRG_VERSION HP-PARisc-HPUX-G94RevC.3

TIMING Job cpu time: 0 days 0 hours 49 minutes 45.5 seconds.

TERMINATION normal

COORD ORIENTATION Standard

SYMMETRY_FRAME Framework group TD[O(Si),4C3(C),6SGD(H2)]

<!PROPERTY=WBI!>

Atom 1 2 3 4 5 6 7 8 9

---- ------ ------ ------ ------ ------ ------ ------ ------ ------

1. C .0000 .7400 .0083 .0083 .0083 .9335 .0005 .0005 .0005

2. Si .7400 .0000 .7400 .7400 .7400 .0036 .0036 .0036 .0036

3. C .0083 .7400 .0000 .0083 .0083 .0005 .9335 .0048 .0005

4. C .0083 .7400 .0083 .0000 .0083 .0048 .0005 .9335 .0048

5. C .0083 .7400 .0083 .0083 .0000 .0005 .0048 .0005 .9335

6. H .9335 .0036 .0005 .0048 .0005 .0000 .0000 .0000 .0001

7. H .0005 .0036 .9335 .0005 .0048 .0000 .0000 .0000 .0000

8. H .0005 .0036 .0048 .9335 .0005 .0000 .0000 .0000 .0000

9. H .0005 .0036 .0005 .0048 .9335 .0001 .0000 .0000 .0000

10. H .9335 .0036 .0048 .0005 .0005 .0005 .0000 .0001 .0000

11. H .0048 .0036 .9335 .0005 .0005 .0000 .0005 .0000 .0000

12. H .0048 .0036 .0005 .9335 .0005 .0003 .0000 .0005 .0000

13. H .0048 .0036 .0005 .0005 .9335 .0000 .0000 .0000 .0005

14. H .9335 .0036 .0005 .0005 .0048 .0005 .0001 .0000 .0000

15. H .0005 .0036 .9335 .0048 .0005 .0001 .0005 .0003 .0001

16. H .0005 .0036 .0005 .9335 .0048 .0000 .0001 .0005 .0003

17. H .0005 .0036 .0048 .0005 .9335 .0000 .0003 .0001 .0005

Atom 10 11 12 13 14 15 16 17

---- ------ ------ ------ ------ ------ ------ ------ ------

1. C .9335 .0048 .0048 .0048 .9335 .0005 .0005 .0005

2. Si .0036 .0036 .0036 .0036 .0036 .0036 .0036 .0036

3. C .0048 .9335 .0005 .0005 .0005 .9335 .0005 .0048

4. C .0005 .0005 .9335 .0005 .0005 .0048 .9335 .0005

5. C .0005 .0005 .0005 .9335 .0048 .0005 .0048 .9335

6. H .0005 .0000 .0003 .0000 .0005 .0001 .0000 .0000

7. H .0000 .0005 .0000 .0000 .0001 .0005 .0001 .0003

8. H .0001 .0000 .0005 .0000 .0000 .0003 .0005 .0001

9. H .0000 .0000 .0000 .0005 .0000 .0001 .0003 .0005

10. H .0000 .0003 .0000 .0000 .0005 .0000 .0000 .0001

11. H .0003 .0000 .0001 .0001 .0000 .0005 .0000 .0000

12. H .0000 .0001 .0000 .0001 .0000 .0000 .0005 .0000

13. H .0000 .0001 .0001 .0000 .0003 .0000 .0000 .0005

14. H .0005 .0000 .0000 .0003 .0000 .0000 .0001 .0000

15. H .0000 .0005 .0000 .0000 .0000 .0000 .0000 .0000

16. H .0000 .0000 .0005 .0000 .0001 .0000 .0000 .0000

17. H .0001 .0000 .0000 .0005 .0000 .0000 .0000 .0000

Wiberg bond index, Totals by atom:

<!/PROPERTY=WBI!>

<!MODELED=A94!>

1\1\FAU-CCC-HP112\SP\RHF\6-31G(d)\C4H12Si1\DRANSFLD\14-Aug-1996\0\\#RH

F/6-31G* TEST NMR SCF=DIRECT\\(Me)4Si //B3LYP/SHA_sv_Pol1\\0,1\C,0,1.0

979642466,1.0979642466,1.0979642466\Si,0,0.,0.,0.\C,0,-1.0979642466,-1

.0979642466,1.0979642466\C,0,-1.0979642466,1.0979642466,-1.0979642466\

C,0,1.0979642466,-1.0979642466,-1.0979642466\H,0,1.7517513521,0.487696

8568,1.7517513521\H,0,-1.7517513521,-0.4876968568,1.7517513521\H,0,-0.

4876968568,1.7517513521,-1.7517513521\H,0,1.7517513521,-1.7517513521,-

0.4876968568\H,0,1.7517513521,1.7517513521,0.4876968568\H,0,-1.7517513

521,-1.7517513521,0.4876968568\H,0,-1.7517513521,0.4876968568,-1.75175

13521\H,0,0.4876968568,-1.7517513521,-1.7517513521\H,0,0.4876968568,1.

7517513521,1.7517513521\H,0,-0.4876968568,-1.7517513521,1.7517513521\H

,0,-1.7517513521,1.7517513521,-0.4876968568\H,0,1.7517513521,-0.487696

8568,-1.7517513521\\Version=HP-PARisc-HPUX-G94RevC.3\HF=-447.410172\RM

SD=2.732e-09\Dipole=0.,0.,0.\PG=TD [O(Si1),4C3(C1),6SGD(H2)]\\@

<!/MODELED=A94!>

SHARCEND

*FILE: dransfld,1996-08-14GMT151900.sharc

SHARC GIAO-G94/RHF/SHA_tz C4H12SI1 _0. //B3LYP/SHA_sv_Pol1 /TD @n

TEXT FIGU (Me)4Si

SHARCNR 3733

SHARCID dransfld,1996-08-14GMT151900

NUCS 17

N=C 6.0 1.09796400 1.09796400 1.09796400 197.33 197.3286 2.3306 2.3306 2.3306 197.3286 2.3306 2.3306 2.3306 197.3286

N=Si 14.0 0.00000000 0.00000000 0.00000000 431.01 431.0146 0.0000 0.0000 0.0000 431.0146 0.0000 0.0000 0.0000 431.0146

N=C 6.0 -1.09796400 -1.09796400 1.09796400 197.33 197.3286 2.3306 -2.3306 2.3306 197.3286 -2.3306 -2.3306 -2.3306 197.3286

N=C 6.0 -1.09796400 1.09796400 -1.09796400 197.33 197.3286 -2.3306 2.3306 -2.3306 197.3286 -2.3306 2.3306 -2.3306 197.3286

N=C 6.0 1.09796400 -1.09796400 -1.09796400 197.33 197.3286 -2.3306 -2.3306 -2.3306 197.3286 2.3306 -2.3306 2.3306 197.3286

N=H 1.0 1.75175100 0.48769700 1.75175100 32.78 33.6413 -1.9009 5.2455 -1.9623 31.0542 -1.9623 5.2455 -1.9009 33.6413

N=H 1.0 -1.75175100 -0.48769700 1.75175100 32.78 33.6413 -1.9009 -5.2455 -1.9623 31.0542 1.9623 -5.2455 1.9009 33.6413

N=H 1.0 -0.48769700 1.75175100 -1.75175100 32.78 31.0542 1.9623 -1.9623 1.9009 33.6413 -5.2455 -1.9009 -5.2455 33.6413

N=H 1.0 1.75175100 -1.75175100 -0.48769700 32.78 33.6413 -5.2455 1.9009 -5.2455 33.6413 -1.9009 1.9623 -1.9623 31.0542

N=H 1.0 1.75175100 1.75175100 0.48769700 32.78 33.6413 5.2455 -1.9009 5.2455 33.6413 -1.9009 -1.9623 -1.9623 31.0542

N=H 1.0 -1.75175100 -1.75175100 0.48769700 32.78 33.6413 5.2455 1.9009 5.2455 33.6413 1.9009 1.9623 1.9623 31.0542

N=H 1.0 -1.75175100 0.48769700 -1.75175100 32.78 33.6413 1.9009 5.2455 1.9623 31.0542 1.9623 5.2455 1.9009 33.6413

N=H 1.0 0.48769700 -1.75175100 -1.75175100 32.78 31.0542 1.9623 1.9623 1.9009 33.6413 5.2455 1.9009 5.2455 33.6413

N=H 1.0 0.48769700 1.75175100 1.75175100 32.78 31.0542 -1.9623 -1.9623 -1.9009 33.6413 5.2455 -1.9009 5.2455 33.6413

N=H 1.0 -0.48769700 -1.75175100 1.75175100 32.78 31.0542 -1.9623 1.9623 -1.9009 33.6413 -5.2455 1.9009 -5.2455 33.6413

N=H 1.0 -1.75175100 1.75175100 -0.48769700 32.78 33.6413 -5.2455 -1.9009 -5.2455 33.6413 1.9009 -1.9623 1.9623 31.0542

N=H 1.0 1.75175100 -0.48769700 -1.75175100 32.78 33.6413 1.9009 -5.2455 1.9623 31.0542 -1.9623 -5.2455 -1.9009 33.6413

CHAR 0

NAME dransfld

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY g94bc2sharc V 1.2 1996-08-05 A.Dransfeld

NRE 243.0285130043

DATE Wed Aug 14 21:23:03 MET 1996

PROGRAM G94

PRG_VERSION HP-PARisc-HPUX-G94RevC.3

TIMING Job cpu time: 0 days 1 hours 35 minutes 32.3 seconds.

TERMINATION normal

COORD ORIENTATION Standard

SYMMETRY_FRAME Framework group TD[O(Si),4C3(C),6SGD(H2)]

<!PROPERTY=WBI!>

Atom 1 2 3 4 5 6 7 8 9

---- ------ ------ ------ ------ ------ ------ ------ ------ ------

1. C .0000 .7959 .0066 .0066 .0066 .9427 .0007 .0007 .0007

2. Si .7959 .0000 .7959 .7959 .7959 .0024 .0024 .0024 .0024

3. C .0066 .7959 .0000 .0066 .0066 .0007 .9427 .0054 .0007

4. C .0066 .7959 .0066 .0000 .0066 .0054 .0007 .9427 .0054

5. C .0066 .7959 .0066 .0066 .0000 .0007 .0054 .0007 .9427

6. H .9427 .0024 .0007 .0054 .0007 .0000 .0000 .0000 .0000

7. H .0007 .0024 .9427 .0007 .0054 .0000 .0000 .0000 .0000

8. H .0007 .0024 .0054 .9427 .0007 .0000 .0000 .0000 .0000

9. H .0007 .0024 .0007 .0054 .9427 .0000 .0000 .0000 .0000

10. H .9427 .0024 .0054 .0007 .0007 .0003 .0000 .0000 .0000

11. H .0054 .0024 .9427 .0007 .0007 .0000 .0003 .0000 .0000

12. H .0054 .0024 .0007 .9427 .0007 .0003 .0000 .0003 .0000

13. H .0054 .0024 .0007 .0007 .9427 .0000 .0000 .0000 .0003

14. H .9427 .0024 .0007 .0007 .0054 .0003 .0000 .0000 .0000

15. H .0007 .0024 .9427 .0054 .0007 .0000 .0003 .0003 .0000

16. H .0007 .0024 .0007 .9427 .0054 .0000 .0000 .0003 .0003

17. H .0007 .0024 .0054 .0007 .9427 .0000 .0003 .0000 .0003

Atom 10 11 12 13 14 15 16 17

---- ------ ------ ------ ------ ------ ------ ------ ------

1. C .9427 .0054 .0054 .0054 .9427 .0007 .0007 .0007

2. Si .0024 .0024 .0024 .0024 .0024 .0024 .0024 .0024

3. C .0054 .9427 .0007 .0007 .0007 .9427 .0007 .0054

4. C .0007 .0007 .9427 .0007 .0007 .0054 .9427 .0007

5. C .0007 .0007 .0007 .9427 .0054 .0007 .0054 .9427

6. H .0003 .0000 .0003 .0000 .0003 .0000 .0000 .0000

7. H .0000 .0003 .0000 .0000 .0000 .0003 .0000 .0003

8. H .0000 .0000 .0003 .0000 .0000 .0003 .0003 .0000

9. H .0000 .0000 .0000 .0003 .0000 .0000 .0003 .0003

10. H .0000 .0003 .0000 .0000 .0003 .0000 .0000 .0000

11. H .0003 .0000 .0000 .0000 .0000 .0003 .0000 .0000

12. H .0000 .0000 .0000 .0000 .0000 .0000 .0003 .0000

13. H .0000 .0000 .0000 .0000 .0003 .0000 .0000 .0003

14. H .0003 .0000 .0000 .0003 .0000 .0000 .0000 .0000

15. H .0000 .0003 .0000 .0000 .0000 .0000 .0000 .0000

16. H .0000 .0000 .0003 .0000 .0000 .0000 .0000 .0000

17. H .0000 .0000 .0000 .0003 .0000 .0000 .0000 .0000

Wiberg bond index, Totals by atom:

<!/PROPERTY=WBI!>

<!MODELED=A94!>

1\1\FAU-CCC-HP109\SP\RHF\Gen\C4H12Si1\DRANSFLD\14-Aug-1996\0\\#RHF/GEN

TEST NMR SCF=DIRECT\\(Me)4Si //B3LYP/SHA_sv_Pol1\\0,1\C,0,1.097964246

6,1.0979642466,1.0979642466\Si,0,0.,0.,0.\C,0,-1.0979642466,-1.0979642

466,1.0979642466\C,0,-1.0979642466,1.0979642466,-1.0979642466\C,0,1.09

79642466,-1.0979642466,-1.0979642466\H,0,1.7517513521,0.4876968568,1.7

517513521\H,0,-1.7517513521,-0.4876968568,1.7517513521\H,0,-0.48769685

68,1.7517513521,-1.7517513521\H,0,1.7517513521,-1.7517513521,-0.487696

8568\H,0,1.7517513521,1.7517513521,0.4876968568\H,0,-1.7517513521,-1.7

517513521,0.4876968568\H,0,-1.7517513521,0.4876968568,-1.7517513521\H,

0,0.4876968568,-1.7517513521,-1.7517513521\H,0,0.4876968568,1.75175135

21,1.7517513521\H,0,-0.4876968568,-1.7517513521,1.7517513521\H,0,-1.75

17513521,1.7517513521,-0.4876968568\H,0,1.7517513521,-0.4876968568,-1.

7517513521\\Version=HP-PARisc-HPUX-G94RevC.3\HF=-447.377013\RMSD=1.497

e-09\Dipole=0.,0.,0.\PG=TD [O(Si1),4C3(C1),6SGD(H2)]\\@

<!/MODELED=A94!>

SHARCEND

*FILE: govindan,1996-07-31GMT031050.sharc

SHARC DMM93/B2 C4H12SI1 _0. //B3LYP/SHA_sv_Pol1 /TD @m

TEXT FIGU Si(CH3)3

SHARCNR 3504

SHARCID govindan,1996-07-31GMT031050

NUCS 17

N=C 6.0 1.098542 1.098542 1.098542 186.2 186.2 3.1 3.1 3.1 186.2 3.1 3.1 3.1 186.1

N=Si 14.0 0.000000 0.000000 0.000000 363.9 363.9 -0.1 -0.1 -0.2 363.9 -0.1 -0.2 -0.1 363.9

N=C 6.0 -1.098542 -1.098542 1.098542 186.1 186.1 3.1 -3.1 3.1 186.2 -3.1 -3.1 -3.1 186.1

N=C 6.0 -1.098542 1.098542 -1.098542 186.1 186.1 -3.1 3.1 -3.1 186.1 -3.0 3.1 -3.1 186.2

N=C 6.0 1.098542 -1.098542 -1.098542 186.2 186.2 -3.1 -3.1 -3.1 186.2 3.1 -3.2 3.1 186.2

N=H 1.0 1.751409 0.486684 1.751409 30.9 31.7 -1.2 4.7 -2.9 29.4 -2.9 4.6 -1.2 31.7

N=H 1.0 -1.751409 -0.486684 1.751409 30.9 31.7 -1.2 -4.7 -2.9 29.4 2.9 -4.6 1.2 31.7

N=H 1.0 -0.486684 1.751409 -1.751409 30.9 29.4 2.9 -2.9 1.2 31.7 -4.6 -1.2 -4.7 31.7

N=H 1.0 1.751409 -1.751409 -0.486684 30.9 31.7 -4.7 1.2 -4.7 31.7 -1.2 2.9 -2.9 29.4

N=H 1.0 1.751409 1.751409 0.486684 30.9 31.7 4.7 -1.2 4.7 31.7 -1.2 -2.9 -2.9 29.4

N=H 1.0 -1.751409 -1.751409 0.486684 30.9 31.7 4.6 1.2 4.7 31.7 1.2 2.9 2.9 29.4

N=H 1.0 -1.751409 0.486684 -1.751409 30.9 31.7 1.2 4.7 2.9 29.4 2.9 4.7 1.2 31.7

N=H 1.0 0.486684 -1.751409 -1.751409 30.9 29.4 2.9 2.9 1.2 31.7 4.7 1.2 4.7 31.7

N=H 1.0 0.486684 1.751409 1.751409 30.9 29.4 -2.9 -2.9 -1.2 31.7 4.7 -1.2 4.6 31.7

N=H 1.0 -0.486684 -1.751409 1.751409 30.9 29.4 -2.9 2.9 -1.2 31.7 -4.7 1.2 -4.6 31.7

N=H 1.0 -1.751409 1.751409 -0.486684 30.9 31.7 -4.7 -1.2 -4.7 31.7 1.2 -2.9 2.9 29.4

N=H 1.0 1.751409 -0.486684 -1.751409 30.9 31.7 1.2 -4.7 2.9 29.4 -2.9 -4.7 -1.2 31.7

CHAR 0

NAME govindan

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY shigo-arc_dmm93 V 0.6 1996-01-29 A.Dransfeld

CHEcked SCF CONVERGED

DATE Wed Jul 31 03:10:50 MESZ 1996

TIME_CHF TIME: 0 hours 7 min. 58.41 sec.

MULTIPLICITY OF THE SYSTEM = 1

NUMBER OF ORBITAL BASIS FUNCTIONS = 201

NUMBER OF PRIMITIVE GAUSSIANS = 152

TMS - Td. B3LYP/SHAsv, pol.

INPUT IN CARTESIAN COORDINATES AND ANGSTROMS

INPUT ERROR - SPURIOUS " " AT POSITION 45

CHARGE OF THE SYSTEM = 0

MULTIPLICITY OF THE SYSTEM = 1 (SINGLET)

DIRECT SCF SCHEME TO BE USED

FINE GRID GENERATED

RANDOM GRID GENERATED

PERDEW-WANG-91 EXCHANGE/CORRELATION

GENERAL ORBITAL BASIS SET IS IGLO-II

MAXIMUM NUMBER OF SCF CYCLES PER GEOMETRY = 100

DIIS SCHEME TURNED ON

MIXING PARAMETER = .100

LEVEL SHIFT PARAMETER (EV) = .000

ENERGY CONVERGENCE CRITERION (HARTREES) = .1000000E-05

DENSITY CONVERGENCE CRITERION = .1000000E-04

NMR OUTPUT ON

NUMERICAL ENERGY CALCULATION OFF (LAST ITERATION)

<NO FIT> OF EXC-CORR POTENTIAL ON (LAST ITERATION)

SHARCEND

*FILE: dransfld,1996-08-15GMT151855.sharc

SHARC GIAO-G94/RHF/SHA_tz_Pol1 C4H12SI1 _0. //B3LYP/SHA_sv_Pol1 /TD @n

TEXT FIGU (Me)4Si

SHARCNR 3735

SHARCID dransfld,1996-08-15GMT151855

NUCS 17

N=C 6.0 1.09796400 1.09796400 1.09796400 191.62 191.6247 1.6562 1.6562 1.6562 191.6247 1.6562 1.6562 1.6562 191.6247

N=Si 14.0 0.00000000 0.00000000 0.00000000 410.48 410.4818 0.0000 0.0000 0.0000 410.4818 0.0000 0.0000 0.0000 410.4818

N=C 6.0 -1.09796400 -1.09796400 1.09796400 191.62 191.6247 1.6562 -1.6562 1.6562 191.6247 -1.6562 -1.6562 -1.6562 191.6247

N=C 6.0 -1.09796400 1.09796400 -1.09796400 191.62 191.6247 -1.6562 1.6562 -1.6562 191.6247 -1.6562 1.6562 -1.6562 191.6247

N=C 6.0 1.09796400 -1.09796400 -1.09796400 191.62 191.6247 -1.6562 -1.6562 -1.6562 191.6247 1.6562 -1.6562 1.6562 191.6247

N=H 1.0 1.75175100 0.48769700 1.75175100 32.04 32.7791 -1.9647 4.7979 -2.0388 30.5480 -2.0388 4.7979 -1.9647 32.7791

N=H 1.0 -1.75175100 -0.48769700 1.75175100 32.04 32.7791 -1.9647 -4.7979 -2.0388 30.5480 2.0388 -4.7979 1.9647 32.7791

N=H 1.0 -0.48769700 1.75175100 -1.75175100 32.04 30.5480 2.0388 -2.0388 1.9647 32.7791 -4.7979 -1.9647 -4.7979 32.7791

N=H 1.0 1.75175100 -1.75175100 -0.48769700 32.04 32.7791 -4.7979 1.9647 -4.7979 32.7791 -1.9647 2.0388 -2.0388 30.5480

N=H 1.0 1.75175100 1.75175100 0.48769700 32.04 32.7791 4.7979 -1.9647 4.7979 32.7791 -1.9647 -2.0388 -2.0388 30.5480

N=H 1.0 -1.75175100 -1.75175100 0.48769700 32.04 32.7791 4.7979 1.9647 4.7979 32.7791 1.9647 2.0388 2.0388 30.5480

N=H 1.0 -1.75175100 0.48769700 -1.75175100 32.04 32.7791 1.9647 4.7979 2.0388 30.5480 2.0388 4.7979 1.9647 32.7791

N=H 1.0 0.48769700 -1.75175100 -1.75175100 32.04 30.5480 2.0388 2.0388 1.9647 32.7791 4.7979 1.9647 4.7979 32.7791

N=H 1.0 0.48769700 1.75175100 1.75175100 32.04 30.5480 -2.0388 -2.0388 -1.9647 32.7791 4.7979 -1.9647 4.7979 32.7791

N=H 1.0 -0.48769700 -1.75175100 1.75175100 32.04 30.5480 -2.0388 2.0388 -1.9647 32.7791 -4.7979 1.9647 -4.7979 32.7791

N=H 1.0 -1.75175100 1.75175100 -0.48769700 32.04 32.7791 -4.7979 -1.9647 -4.7979 32.7791 1.9647 -2.0388 2.0388 30.5480

N=H 1.0 1.75175100 -0.48769700 -1.75175100 32.04 32.7791 1.9647 -4.7979 2.0388 30.5480 -2.0388 -4.7979 -1.9647 32.7791

CHAR 0

NAME dransfld

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY g94bc2sharc V 1.2 1996-08-05 A.Dransfeld

NRE 243.0285130043

DATE Thu Aug 15 02:33:19 MET 1996

PROGRAM G94

PRG_VERSION HP-PARisc-HPUX-G94RevC.3

TIMING Job cpu time: 0 days 3 hours 5 minutes 1.6 seconds.

TERMINATION normal

COORD ORIENTATION Standard

SYMMETRY_FRAME Framework group TD[O(Si),4C3(C),6SGD(H2)]

<!PROPERTY=WBI!>

Atom 1 2 3 4 5 6 7 8 9

---- ------ ------ ------ ------ ------ ------ ------ ------ ------

1. C .0000 .7800 .0076 .0076 .0076 .9488 .0006 .0006 .0006

2. Si .7800 .0000 .7800 .7800 .7800 .0028 .0028 .0028 .0028

3. C .0076 .7800 .0000 .0076 .0076 .0006 .9488 .0053 .0006

4. C .0076 .7800 .0076 .0000 .0076 .0053 .0006 .9488 .0053

5. C .0076 .7800 .0076 .0076 .0000 .0006 .0053 .0006 .9488

6. H .9488 .0028 .0006 .0053 .0006 .0000 .0000 .0000 .0000

7. H .0006 .0028 .9488 .0006 .0053 .0000 .0000 .0000 .0000

8. H .0006 .0028 .0053 .9488 .0006 .0000 .0000 .0000 .0000

9. H .0006 .0028 .0006 .0053 .9488 .0000 .0000 .0000 .0000

10. H .9488 .0028 .0053 .0006 .0006 .0002 .0000 .0000 .0000

11. H .0053 .0028 .9488 .0006 .0006 .0000 .0002 .0000 .0000

12. H .0053 .0028 .0006 .9488 .0006 .0003 .0000 .0002 .0000

13. H .0053 .0028 .0006 .0006 .9488 .0000 .0000 .0000 .0002

14. H .9488 .0028 .0006 .0006 .0053 .0002 .0000 .0000 .0000

15. H .0006 .0028 .9488 .0053 .0006 .0000 .0002 .0003 .0000

16. H .0006 .0028 .0006 .9488 .0053 .0000 .0000 .0002 .0003

17. H .0006 .0028 .0053 .0006 .9488 .0000 .0003 .0000 .0002

Atom 10 11 12 13 14 15 16 17

---- ------ ------ ------ ------ ------ ------ ------ ------

1. C .9488 .0053 .0053 .0053 .9488 .0006 .0006 .0006

2. Si .0028 .0028 .0028 .0028 .0028 .0028 .0028 .0028

3. C .0053 .9488 .0006 .0006 .0006 .9488 .0006 .0053

4. C .0006 .0006 .9488 .0006 .0006 .0053 .9488 .0006

5. C .0006 .0006 .0006 .9488 .0053 .0006 .0053 .9488

6. H .0002 .0000 .0003 .0000 .0002 .0000 .0000 .0000

7. H .0000 .0002 .0000 .0000 .0000 .0002 .0000 .0003

8. H .0000 .0000 .0002 .0000 .0000 .0003 .0002 .0000

9. H .0000 .0000 .0000 .0002 .0000 .0000 .0003 .0002

10. H .0000 .0003 .0000 .0000 .0002 .0000 .0000 .0000

11. H .0003 .0000 .0000 .0000 .0000 .0002 .0000 .0000

12. H .0000 .0000 .0000 .0000 .0000 .0000 .0002 .0000

13. H .0000 .0000 .0000 .0000 .0003 .0000 .0000 .0002

14. H .0002 .0000 .0000 .0003 .0000 .0000 .0000 .0000

15. H .0000 .0002 .0000 .0000 .0000 .0000 .0000 .0000

16. H .0000 .0000 .0002 .0000 .0000 .0000 .0000 .0000

17. H .0000 .0000 .0000 .0002 .0000 .0000 .0000 .0000

Wiberg bond index, Totals by atom:

<!/PROPERTY=WBI!>

<!MODELED=A94!>

1\1\FAU-CCC-HP102\SP\RHF\Gen\C4H12Si1\DRANSFLD\15-Aug-1996\0\\#RHF/GEN

TEST NMR SCF=DIRECT\\(Me)4Si //B3LYP/SHA_sv_Pol1\\0,1\C,0,1.097964246

6,1.0979642466,1.0979642466\Si,0,0.,0.,0.\C,0,-1.0979642466,-1.0979642

466,1.0979642466\C,0,-1.0979642466,1.0979642466,-1.0979642466\C,0,1.09

79642466,-1.0979642466,-1.0979642466\H,0,1.7517513521,0.4876968568,1.7

517513521\H,0,-1.7517513521,-0.4876968568,1.7517513521\H,0,-0.48769685

68,1.7517513521,-1.7517513521\H,0,1.7517513521,-1.7517513521,-0.487696

8568\H,0,1.7517513521,1.7517513521,0.4876968568\H,0,-1.7517513521,-1.7

517513521,0.4876968568\H,0,-1.7517513521,0.4876968568,-1.7517513521\H,

0,0.4876968568,-1.7517513521,-1.7517513521\H,0,0.4876968568,1.75175135

21,1.7517513521\H,0,-0.4876968568,-1.7517513521,1.7517513521\H,0,-1.75

17513521,1.7517513521,-0.4876968568\H,0,1.7517513521,-0.4876968568,-1.

7517513521\\Version=HP-PARisc-HPUX-G94RevC.3\HF=-447.4587179\RMSD=1.94

0e-09\Dipole=0.,0.,0.\PG=TD [O(Si1),4C3(C1),6SGD(H2)]\\@

<!/MODELED=A94!>

SHARCEND

*FILE: dransfld,1996-08-28GMT221644.sharc

SHARC GIAO-MP2/MIX-14 C4H12SI1 _0. //RMP2-FC/6-31+GDP /TD @m

TEXT x

SHARCNR 3908

SHARCID dransfld,1996-08-28GMT221644

NUCS 17

N=C 6.0 1.14934204 1.49542820 0.00000000 206.28 206.4953 2.7021 0.0000 2.5858 205.4219 0.0000 0.0000 0.0000 199.6971

N=SI 14.0 0.00000025 -0.00000191 0.00000000 383.79 0.0000 0.0000 0.0000 0.0000 0.0000 394.4337 0.0000 0.0000 0.0000

N=C 6.0 1.02679078 -1.58208381 0.00000000 206.28 206.0759 -2.5536 0.0000 -2.4436 205.8231 0.0000 0.0000 0.0000 199.6967

N=C 6.0 -1.08806683 0.04333099 1.53998000 206.28 206.2798 -0.0738 -2.6341 -0.0706 202.0606 0.1006 -2.4073 0.0960 203.1042

N=C 6.0 -1.08806683 0.04333099 -1.53998000 206.28 206.2798 -0.0738 2.6341 -0.0706 202.0606 -0.1006 2.4073 -0.0960 203.1042

N=H 1.0 1.79345145 1.49854571 -0.88127000 31.97 32.9486 1.9518 -5.0625 2.0511 29.3544 -1.0573 -4.8084 -0.8929 33.2736

N=H 1.0 1.66861142 -1.63640932 0.88127000 31.97 32.9486 1.9518 5.0625 2.0511 29.3544 1.0573 4.8084 0.8929 33.2736

N=H 1.0 -1.69596360 0.94950003 1.56872000 31.97 32.6094 -2.2085 4.9600 -2.3006 29.6940 -1.4505 4.7222 -1.2724 33.2736

N=H 1.0 -0.48571562 0.01934048 -2.44999000 31.97 32.6094 -2.2085 -4.9600 -2.3006 29.6940 1.4505 -4.7222 1.2724 33.2736

N=H 1.0 0.58320346 2.42870525 0.00000000 31.97 32.3904 -4.9684 -2.0392 -4.8004 33.8083 1.2030 -2.1362 1.3078 29.4831

N=H 1.0 0.38822877 -2.46739386 0.00000000 31.97 32.3904 -4.9684 2.0392 -4.8004 33.8083 -1.2030 2.1362 -1.3078 29.4831

N=H 1.0 -1.76609827 -0.81164406 1.56872000 31.97 30.3341 -0.1024 -2.7425 -0.1031 27.6915 0.1060 -2.7760 0.1105 37.4493

N=H 1.0 -1.76609827 -0.81164406 -1.56872000 31.97 30.3341 -0.1024 2.7425 -0.1031 27.6915 -0.1060 2.7760 -0.1105 37.4493

N=H 1.0 1.79345145 1.49854571 0.88127000 31.97 30.1244 -2.4387 0.0000 -2.5524 37.8355 0.0000 0.0000 0.0000 27.6126

N=H 1.0 1.66861142 -1.63640932 -0.88127000 31.97 30.5753 3.0326 0.0000 3.1365 37.3966 0.0000 0.0000 0.0000 27.6125

N=H 1.0 -0.48571562 0.01934048 2.44999000 31.97 33.1804 5.0305 -2.1313 4.8610 33.0298 -1.0368 -2.2334 -1.1338 29.4828

N=H 1.0 -1.69596360 0.94950003 -1.56872000 31.97 33.1804 5.0305 2.1313 4.8610 33.0298 1.0368 2.2334 1.1338 29.4828

CHAR 0

NAME dransfld

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY acesII2sharc 0.5P by Alk Dransfeld, 1996-05-14

DATE Wed Aug 28 22:16:44 MET 1996

BASIS_START

MIX-14 is H dz C dzp N dzp O dzp Si tzp P tzp

dzp (C) tzp (SI) dzp (C) dzp (C) dzp (C) dz (H) dz (H) dz (H) dz (H) dz (H) dz (H) dz (H) dz (H) dz (H) dz (H) dz (H) dz (H)

BASIS_END

SHARCEND

*FILE: dransfld,1996-08-27GMT022006.sharc

SHARC GIAO-MP2/6-31GD C4H12SI1 _0. //RMP2-FC/6-31+GDP /TD @m

TEXT FIGU TMS

SHARCNR 3882

SHARCID dransfld,1996-08-27GMT022006

NUCS 17

N=C 6.0 1.14934204 1.49542820 0.00000000 207.93 208.1675 3.0724 0.0000 2.9717 207.4891 0.0000 0.0000 0.0000 201.4396

N=SI 14.0 0.00000025 -0.00000191 0.00000000 441.02 0.0000 0.0000 0.0000 0.0000 0.0000 447.8442 0.0000 0.0000 0.0000

N=C 6.0 1.02679078 -1.58208381 0.00000000 207.93 207.6907 -2.9036 0.0000 -2.8084 207.9502 0.0000 0.0000 0.0000 201.4393

N=C 6.0 -1.08806683 0.04333099 1.53998000 207.93 207.9225 -0.0839 -2.9951 -0.0812 203.6261 0.1156 -2.7987 0.1116 205.4007

N=C 6.0 -1.08806683 0.04333099 -1.53998000 207.93 207.9225 -0.0839 2.9951 -0.0812 203.6261 -0.1156 2.7987 -0.1116 205.4007

N=H 1.0 1.79345145 1.49854571 -0.88127000 32.13 33.0560 2.0287 -5.3866 2.1519 29.4052 -0.9748 -5.1999 -0.8511 33.7261

N=H 1.0 1.66861142 -1.63640932 0.88127000 32.13 33.0560 2.0287 5.3866 2.1519 29.4052 0.9748 5.1999 0.8511 33.7261

N=H 1.0 -1.69596360 0.94950003 1.56872000 32.13 32.7031 -2.2914 5.2906 -2.4099 29.7619 -1.3958 5.1158 -1.2619 33.7261

N=H 1.0 -0.48571562 0.01934048 -2.44999000 32.13 32.7031 -2.2914 -5.2906 -2.4099 29.7619 1.3958 -5.1158 1.2619 33.7261

N=H 1.0 0.58320346 2.42870525 0.00000000 32.13 32.4659 -5.2848 -2.1232 -5.1437 34.2407 1.1445 -2.2562 1.2568 29.5764

N=H 1.0 0.38822877 -2.46739386 0.00000000 32.13 32.4659 -5.2848 2.1232 -5.1437 34.2407 -1.1445 2.2562 -1.2568 29.5764

N=H 1.0 -1.76609827 -0.81164406 1.56872000 32.13 30.6150 -0.1211 -2.9643 -0.1213 27.5338 0.1159 -3.0089 0.1198 38.0423

N=H 1.0 -1.76609827 -0.81164406 -1.56872000 32.13 30.6150 -0.1211 2.9643 -0.1213 27.5338 -0.1159 3.0089 -0.1198 38.0423

N=H 1.0 1.79345145 1.49854571 0.88127000 32.13 30.3876 -2.6557 0.0000 -2.7842 38.3456 0.0000 0.0000 0.0000 27.4834

N=H 1.0 1.66861142 -1.63640932 -0.88127000 32.13 30.8758 3.2580 0.0000 3.3837 37.8678 0.0000 0.0000 0.0000 27.4833

N=H 1.0 -0.48571562 0.01934048 2.44999000 32.13 33.3070 5.3673 -2.2074 5.2232 33.4062 -0.9697 -2.3489 -1.0734 29.5761

N=H 1.0 -1.69596360 0.94950003 -1.56872000 32.13 33.3070 5.3673 2.2074 5.2232 33.4062 0.9697 2.3489 1.0734 29.5761

CHAR 0

NAME dransfld

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY acesII2sharc 0.5P by Alk Dransfeld, 1996-05-14

DATE Tue Aug 27 02:20:06 MET 1996

SHARCEND

*FILE: dransfld,1996-08-27GMT222131.sharc

SHARC GIAO-MP2/MIX-12 C4H12SI1 _0. //RMP2-FC/6-31+GDP /TD @m

TEXT FIGU TMS

SHARCNR 3895

SHARCID dransfld,1996-08-27GMT222131

NUCS 17

N=C 6.0 1.14934204 1.49542820 0.00000000 206.10 206.3030 2.6185 0.0000 2.5624 205.2230 0.0000 0.0000 0.0000 199.4881

N=SI 14.0 0.00000025 -0.00000191 0.00000000 379.26 0.0000 0.0000 0.0000 0.0000 0.0000 389.4452 0.0000 0.0000 0.0000

N=C 6.0 1.02679078 -1.58208381 0.00000000 206.10 205.8967 -2.4746 0.0000 -2.4216 205.6207 0.0000 0.0000 0.0000 199.4877

N=C 6.0 -1.08806683 0.04333099 1.53998000 206.10 206.0942 -0.0715 -2.5526 -0.0699 201.8921 0.0997 -2.4433 0.0975 202.9462

N=C 6.0 -1.08806683 0.04333099 -1.53998000 206.10 206.0942 -0.0715 2.5526 -0.0699 201.8921 -0.0997 2.4433 -0.0975 202.9462

N=H 1.0 1.79345145 1.49854571 -0.88127000 31.95 32.9330 1.8855 -5.0316 2.0018 29.3381 -1.0852 -4.7451 -0.8868 33.2841

N=H 1.0 1.66861142 -1.63640932 0.88127000 31.95 32.9330 1.8855 5.0316 2.0018 29.3381 1.0852 4.7451 0.8868 33.2841

N=H 1.0 -1.69596360 0.94950003 1.56872000 31.95 32.6020 -2.1431 4.9268 -2.2527 29.6678 -1.4756 4.6596 -1.2613 33.2841

N=H 1.0 -0.48571562 0.01934048 -2.44999000 31.95 32.6020 -2.1431 -4.9268 -2.2527 29.6678 1.4756 -4.6596 1.2613 33.2841

N=H 1.0 0.58320346 2.42870525 0.00000000 31.95 32.3826 -4.9367 -1.9737 -4.7383 33.8016 1.1893 -2.0742 1.3297 29.4634

N=H 1.0 0.38822877 -2.46739386 0.00000000 31.95 32.3826 -4.9367 1.9737 -4.7383 33.8016 -1.1893 2.0742 -1.3297 29.4634

N=H 1.0 -1.76609827 -0.81164406 1.56872000 31.95 30.3068 -0.0990 -2.7177 -0.0994 27.7658 0.1055 -2.8206 0.1123 37.3649

N=H 1.0 -1.76609827 -0.81164406 -1.56872000 31.95 30.3068 -0.0990 2.7177 -0.0994 27.7658 -0.1055 2.8206 -0.1123 37.3649

N=H 1.0 1.79345145 1.49854571 0.88127000 31.95 30.0966 -2.4161 0.0000 -2.5942 37.7539 0.0000 0.0000 0.0000 27.7037

N=H 1.0 1.66861142 -1.63640932 -0.88127000 31.95 30.5482 3.0057 0.0000 3.1733 37.3130 0.0000 0.0000 0.0000 27.7035

N=H 1.0 -0.48571562 0.01934048 2.44999000 31.95 33.1651 4.9985 -2.0648 4.7990 33.0308 -1.0291 -2.1733 -1.1606 29.4632

N=H 1.0 -1.69596360 0.94950003 -1.56872000 31.95 33.1651 4.9985 2.0648 4.7990 33.0308 1.0291 2.1733 1.1606 29.4632

CHAR 0

NAME dransfld

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY acesII2sharc 0.5P by Alk Dransfeld, 1996-05-14

DATE Tue Aug 27 22:21:31 MET 1996

BASIS_START

MIX-12 is MIX-12 H dz B dz C dzp N dzp P dzp Si dzp

dzp (C) dzp (SI) dzp (C) dzp (C) dzp (C)

dz (H) dz (H) dz (H) dz (H) dz (H) dz (H)

dz (H) dz (H) dz (H) dz (H) dz (H) dz (H)

BASIS_END

SHARCEND

*FILE: dransfld,1996-08-14GMT151857.sharc

SHARC GIAO-G94/RHF/SHA_tz_Pol2 C4H12SI1 _0. //B3LYP/SHA_sv_Pol1 /TD @n

TEXT FIGU (Me)4Si

SHARCNR 3734

SHARCID dransfld,1996-08-14GMT151857

NUCS 17

N=C 6.0 1.09796400 1.09796400 1.09796400 188.69 188.6887 1.8004 1.8004 1.8004 188.6887 1.8004 1.8004 1.8004 188.6887

N=Si 14.0 0.00000000 0.00000000 0.00000000 393.99 393.9887 0.0000 0.0000 0.0000 393.9887 0.0000 0.0000 0.0000 393.9887

N=C 6.0 -1.09796400 -1.09796400 1.09796400 188.69 188.6887 1.8004 -1.8004 1.8004 188.6887 -1.8004 -1.8004 -1.8004 188.6887

N=C 6.0 -1.09796400 1.09796400 -1.09796400 188.69 188.6887 -1.8004 1.8004 -1.8004 188.6887 -1.8004 1.8004 -1.8004 188.6887

N=C 6.0 1.09796400 -1.09796400 -1.09796400 188.69 188.6887 -1.8004 -1.8004 -1.8004 188.6887 1.8004 -1.8004 1.8004 188.6887

N=H 1.0 1.75175100 0.48769700 1.75175100 32.06 32.7994 -1.7935 4.5062 -2.0341 30.5715 -2.0341 4.5062 -1.7935 32.7994

N=H 1.0 -1.75175100 -0.48769700 1.75175100 32.06 32.7994 -1.7935 -4.5062 -2.0341 30.5715 2.0341 -4.5062 1.7935 32.7994

N=H 1.0 -0.48769700 1.75175100 -1.75175100 32.06 30.5715 2.0341 -2.0341 1.7935 32.7994 -4.5062 -1.7935 -4.5062 32.7994

N=H 1.0 1.75175100 -1.75175100 -0.48769700 32.06 32.7994 -4.5062 1.7935 -4.5062 32.7994 -1.7935 2.0341 -2.0341 30.5715

N=H 1.0 1.75175100 1.75175100 0.48769700 32.06 32.7994 4.5062 -1.7935 4.5062 32.7994 -1.7935 -2.0341 -2.0341 30.5715

N=H 1.0 -1.75175100 -1.75175100 0.48769700 32.06 32.7994 4.5062 1.7935 4.5062 32.7994 1.7935 2.0341 2.0341 30.5715

N=H 1.0 -1.75175100 0.48769700 -1.75175100 32.06 32.7994 1.7935 4.5062 2.0341 30.5715 2.0341 4.5062 1.7935 32.7994

N=H 1.0 0.48769700 -1.75175100 -1.75175100 32.06 30.5715 2.0341 2.0341 1.7935 32.7994 4.5062 1.7935 4.5062 32.7994

N=H 1.0 0.48769700 1.75175100 1.75175100 32.06 30.5715 -2.0341 -2.0341 -1.7935 32.7994 4.5062 -1.7935 4.5062 32.7994

N=H 1.0 -0.48769700 -1.75175100 1.75175100 32.06 30.5715 -2.0341 2.0341 -1.7935 32.7994 -4.5062 1.7935 -4.5062 32.7994

N=H 1.0 -1.75175100 1.75175100 -0.48769700 32.06 32.7994 -4.5062 -1.7935 -4.5062 32.7994 1.7935 -2.0341 2.0341 30.5715

N=H 1.0 1.75175100 -0.48769700 -1.75175100 32.06 32.7994 1.7935 -4.5062 2.0341 30.5715 -2.0341 -4.5062 -1.7935 32.7994

CHAR 0

NAME dransfld

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY g94bc2sharc V 1.2 1996-08-05 A.Dransfeld

NRE 243.0285130043

DATE Wed Aug 14 21:23:21 MET 1996

PROGRAM G94

PRG_VERSION HP-PARisc-HPUX-G94RevC.3

TIMING Job cpu time: 0 days 2 hours 1 minutes 1.7 seconds.

TERMINATION normal

COORD ORIENTATION Standard

SYMMETRY_FRAME Framework group TD[O(Si),4C3(C),6SGD(H2)]

<!PROPERTY=WBI!>

Atom 1 2 3 4 5 6 7 8 9

---- ------ ------ ------ ------ ------ ------ ------ ------ ------

1. C .0000 .7709 .0082 .0082 .0082 .9486 .0006 .0006 .0006

2. Si .7709 .0000 .7709 .7709 .7709 .0033 .0033 .0033 .0033

3. C .0082 .7709 .0000 .0082 .0082 .0006 .9486 .0051 .0006

4. C .0082 .7709 .0082 .0000 .0082 .0051 .0006 .9486 .0051

5. C .0082 .7709 .0082 .0082 .0000 .0006 .0051 .0006 .9486

6. H .9486 .0033 .0006 .0051 .0006 .0000 .0000 .0001 .0000

7. H .0006 .0033 .9486 .0006 .0051 .0000 .0000 .0001 .0001

8. H .0006 .0033 .0051 .9486 .0006 .0001 .0001 .0000 .0001

9. H .0006 .0033 .0006 .0051 .9486 .0000 .0001 .0001 .0000

10. H .9486 .0033 .0051 .0006 .0006 .0002 .0001 .0000 .0000

11. H .0051 .0033 .9486 .0006 .0006 .0001 .0002 .0001 .0000

12. H .0051 .0033 .0006 .9486 .0006 .0003 .0000 .0002 .0001

13. H .0051 .0033 .0006 .0006 .9486 .0001 .0001 .0000 .0002

14. H .9486 .0033 .0006 .0006 .0051 .0002 .0000 .0000 .0001

15. H .0006 .0033 .9486 .0051 .0006 .0000 .0002 .0003 .0000

16. H .0006 .0033 .0006 .9486 .0051 .0001 .0000 .0002 .0003

17. H .0006 .0033 .0051 .0006 .9486 .0000 .0003 .0000 .0002

Atom 10 11 12 13 14 15 16 17

---- ------ ------ ------ ------ ------ ------ ------ ------

1. C .9486 .0051 .0051 .0051 .9486 .0006 .0006 .0006

2. Si .0033 .0033 .0033 .0033 .0033 .0033 .0033 .0033

3. C .0051 .9486 .0006 .0006 .0006 .9486 .0006 .0051

4. C .0006 .0006 .9486 .0006 .0006 .0051 .9486 .0006

5. C .0006 .0006 .0006 .9486 .0051 .0006 .0051 .9486

6. H .0002 .0001 .0003 .0001 .0002 .0000 .0001 .0000

7. H .0001 .0002 .0000 .0001 .0000 .0002 .0000 .0003

8. H .0000 .0001 .0002 .0000 .0000 .0003 .0002 .0000

9. H .0000 .0000 .0001 .0002 .0001 .0000 .0003 .0002

10. H .0000 .0003 .0001 .0001 .0002 .0001 .0000 .0000

11. H .0003 .0000 .0000 .0000 .0001 .0002 .0000 .0001

12. H .0001 .0000 .0000 .0000 .0001 .0001 .0002 .0000

13. H .0001 .0000 .0000 .0000 .0003 .0000 .0001 .0002

14. H .0002 .0001 .0001 .0003 .0000 .0000 .0000 .0001

15. H .0001 .0002 .0001 .0000 .0000 .0000 .0001 .0001

16. H .0000 .0000 .0002 .0001 .0000 .0001 .0000 .0001

17. H .0000 .0001 .0000 .0002 .0001 .0001 .0001 .0000

Wiberg bond index, Totals by atom:

<!/PROPERTY=WBI!>

<!MODELED=A94!>

1\1\FAU-CCC-DERIOC4\SP\RHF\Gen\C4H12Si1\DRANSFLD\14-Aug-1996\0\\#RHF/G

EN TEST NMR SCF=DIRECT\\(Me)4Si //B3LYP/SHA_sv_Pol1\\0,1\C,0,1.0979642

466,1.0979642466,1.0979642466\Si,0,0.,0.,0.\C,0,-1.0979642466,-1.09796

42466,1.0979642466\C,0,-1.0979642466,1.0979642466,-1.0979642466\C,0,1.

0979642466,-1.0979642466,-1.0979642466\H,0,1.7517513521,0.4876968568,1

.7517513521\H,0,-1.7517513521,-0.4876968568,1.7517513521\H,0,-0.487696

8568,1.7517513521,-1.7517513521\H,0,1.7517513521,-1.7517513521,-0.4876

968568\H,0,1.7517513521,1.7517513521,0.4876968568\H,0,-1.7517513521,-1

.7517513521,0.4876968568\H,0,-1.7517513521,0.4876968568,-1.7517513521\

H,0,0.4876968568,-1.7517513521,-1.7517513521\H,0,0.4876968568,1.751751

3521,1.7517513521\H,0,-0.4876968568,-1.7517513521,1.7517513521\H,0,-1.

7517513521,1.7517513521,-0.4876968568\H,0,1.7517513521,-0.4876968568,-

1.7517513521\\Version=HP-PARisc-HPUX-G94RevC.3\HF=-447.4688723\RMSD=5.

590e-09\Dipole=0.,0.,0.\PG=TD [O(Si1),4C3(C1),6SGD(H2)]\\@

<!/MODELED=A94!>

SHARCEND

*FILE: dransfld,1996-08-14GMT151914.sharc

SHARC GIAO-G94/RHF/SHA_sv C4H12SI1 _0. //B3LYP/SHAsv_Pol1 /TD @m

TEXT FIGU (Me)4Si

SHARCNR 3726

SHARCID dransfld,1996-08-14GMT151914

NUCS 17

N=C 6.0 1.09796400 1.09796400 1.09796400 202.39 202.3937 1.3256 1.3256 1.3255 202.3936 1.3256 1.3255 1.3256 202.3936

N=Si 14.0 0.00000000 0.00000000 0.00000000 475.40 475.4034 0.0000 0.0000 0.0000 475.4031 0.0000 0.0000 0.0000 475.4031

N=C 6.0 -1.09796400 -1.09796400 1.09796400 202.39 202.3937 1.3256 -1.3256 1.3255 202.3936 -1.3256 -1.3255 -1.3256 202.3936

N=C 6.0 -1.09796400 1.09796400 -1.09796400 202.39 202.3937 -1.3256 1.3256 -1.3255 202.3936 -1.3256 1.3255 -1.3256 202.3936

N=C 6.0 1.09796400 -1.09796400 -1.09796400 202.39 202.3937 -1.3256 -1.3256 -1.3255 202.3936 1.3256 -1.3255 1.3256 202.3936

N=H 1.0 1.75175100 0.48769700 1.75175100 32.92 33.8942 -1.8731 5.2365 -1.8159 30.9580 -1.8159 5.2365 -1.8731 33.8942

N=H 1.0 -1.75175100 -0.48769700 1.75175100 32.92 33.8942 -1.8731 -5.2365 -1.8159 30.9580 1.8159 -5.2365 1.8731 33.8942

N=H 1.0 -0.48769700 1.75175100 -1.75175100 32.92 30.9580 1.8159 -1.8159 1.8731 33.8942 -5.2365 -1.8731 -5.2365 33.8942

N=H 1.0 1.75175100 -1.75175100 -0.48769700 32.92 33.8942 -5.2365 1.8731 -5.2365 33.8942 -1.8731 1.8159 -1.8159 30.9580

N=H 1.0 1.75175100 1.75175100 0.48769700 32.92 33.8942 5.2365 -1.8731 5.2365 33.8942 -1.8731 -1.8159 -1.8159 30.9580

N=H 1.0 -1.75175100 -1.75175100 0.48769700 32.92 33.8942 5.2365 1.8731 5.2365 33.8942 1.8731 1.8159 1.8159 30.9580

N=H 1.0 -1.75175100 0.48769700 -1.75175100 32.92 33.8942 1.8731 5.2365 1.8159 30.9580 1.8159 5.2365 1.8731 33.8942

N=H 1.0 0.48769700 -1.75175100 -1.75175100 32.92 30.9580 1.8159 1.8159 1.8731 33.8942 5.2365 1.8731 5.2365 33.8942

N=H 1.0 0.48769700 1.75175100 1.75175100 32.92 30.9580 -1.8159 -1.8159 -1.8731 33.8942 5.2365 -1.8731 5.2365 33.8942

N=H 1.0 -0.48769700 -1.75175100 1.75175100 32.92 30.9580 -1.8159 1.8159 -1.8731 33.8942 -5.2365 1.8731 -5.2365 33.8942

N=H 1.0 -1.75175100 1.75175100 -0.48769700 32.92 33.8942 -5.2365 -1.8731 -5.2365 33.8942 1.8731 -1.8159 1.8159 30.9580

N=H 1.0 1.75175100 -0.48769700 -1.75175100 32.92 33.8942 1.8731 -5.2365 1.8159 30.9580 -1.8159 -5.2365 -1.8731 33.8942

CHAR 0

NAME dransfld

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY g94bc2sharc V 1.2 1996-08-05 A.Dransfeld

NRE 243.0285130043

DATE Wed Aug 14 10:22:55 MET 1996

PROGRAM G94

PRG_VERSION HP-PARisc-HPUX-G94RevC.3

TIMING Job cpu time: 0 days 0 hours 24 minutes 40.9 seconds.

TERMINATION normal

COORD ORIENTATION Standard

SYMMETRY_FRAME Framework group TD[O(Si),4C3(C),6SGD(H2)]

<!PROPERTY=WBI!>

Atom 1 2 3 4 5 6 7 8 9

---- ------ ------ ------ ------ ------ ------ ------ ------ ------

1. C .0000 .7779 .0076 .0076 .0076 .9358 .0006 .0006 .0006

2. Si .7779 .0000 .7779 .7779 .7779 .0039 .0039 .0039 .0039

3. C .0076 .7779 .0000 .0076 .0076 .0006 .9358 .0055 .0006

4. C .0076 .7779 .0076 .0000 .0076 .0055 .0006 .9358 .0055

5. C .0076 .7779 .0076 .0076 .0000 .0006 .0055 .0006 .9358

6. H .9358 .0039 .0006 .0055 .0006 .0000 .0000 .0000 .0000

7. H .0006 .0039 .9358 .0006 .0055 .0000 .0000 .0000 .0000

8. H .0006 .0039 .0055 .9358 .0006 .0000 .0000 .0000 .0000

9. H .0006 .0039 .0006 .0055 .9358 .0000 .0000 .0000 .0000

10. H .9358 .0039 .0055 .0006 .0006 .0007 .0000 .0000 .0000

11. H .0055 .0039 .9358 .0006 .0006 .0000 .0007 .0000 .0000

12. H .0055 .0039 .0006 .9358 .0006 .0003 .0000 .0007 .0000

13. H .0055 .0039 .0006 .0006 .9358 .0000 .0000 .0000 .0007

14. H .9358 .0039 .0006 .0006 .0055 .0007 .0000 .0000 .0000

15. H .0006 .0039 .9358 .0055 .0006 .0000 .0007 .0003 .0000

16. H .0006 .0039 .0006 .9358 .0055 .0000 .0000 .0007 .0003

17. H .0006 .0039 .0055 .0006 .9358 .0000 .0003 .0000 .0007

Atom 10 11 12 13 14 15 16 17

---- ------ ------ ------ ------ ------ ------ ------ ------

1. C .9358 .0055 .0055 .0055 .9358 .0006 .0006 .0006

2. Si .0039 .0039 .0039 .0039 .0039 .0039 .0039 .0039

3. C .0055 .9358 .0006 .0006 .0006 .9358 .0006 .0055

4. C .0006 .0006 .9358 .0006 .0006 .0055 .9358 .0006

5. C .0006 .0006 .0006 .9358 .0055 .0006 .0055 .9358

6. H .0007 .0000 .0003 .0000 .0007 .0000 .0000 .0000

7. H .0000 .0007 .0000 .0000 .0000 .0007 .0000 .0003

8. H .0000 .0000 .0007 .0000 .0000 .0003 .0007 .0000

9. H .0000 .0000 .0000 .0007 .0000 .0000 .0003 .0007

10. H .0000 .0003 .0000 .0000 .0007 .0000 .0000 .0000

11. H .0003 .0000 .0000 .0000 .0000 .0007 .0000 .0000

12. H .0000 .0000 .0000 .0000 .0000 .0000 .0007 .0000

13. H .0000 .0000 .0000 .0000 .0003 .0000 .0000 .0007

14. H .0007 .0000 .0000 .0003 .0000 .0000 .0000 .0000

15. H .0000 .0007 .0000 .0000 .0000 .0000 .0000 .0000

16. H .0000 .0000 .0007 .0000 .0000 .0000 .0000 .0000

17. H .0000 .0000 .0000 .0007 .0000 .0000 .0000 .0000

Wiberg bond index, Totals by atom:

<!/PROPERTY=WBI!>

<!MODELED=A94!>

1\1\FAU-CCC-HP102\SP\RHF\Gen\C4H12Si1\DRANSFLD\14-Aug-1996\0\\#RHF/GEN

TEST NMR SCF=DIRECT\\(Me)4Si //B3LYP/@g94basis: SHAsv.gbs + pol.gbs s

harc=all\\0,1\C,0,1.0979642466,1.0979642466,1.0979642466\Si,0,0.,0.,0.

\C,0,-1.0979642466,-1.0979642466,1.0979642466\C,0,-1.0979642466,1.0979

642466,-1.0979642466\C,0,1.0979642466,-1.0979642466,-1.0979642466\H,0,

1.7517513521,0.4876968568,1.7517513521\H,0,-1.7517513521,-0.4876968568

,1.7517513521\H,0,-0.4876968568,1.7517513521,-1.7517513521\H,0,1.75175

13521,-1.7517513521,-0.4876968568\H,0,1.7517513521,1.7517513521,0.4876

968568\H,0,-1.7517513521,-1.7517513521,0.4876968568\H,0,-1.7517513521,

0.4876968568,-1.7517513521\H,0,0.4876968568,-1.7517513521,-1.751751352

1\H,0,0.4876968568,1.7517513521,1.7517513521\H,0,-0.4876968568,-1.7517

513521,1.7517513521\H,0,-1.7517513521,1.7517513521,-0.4876968568\H,0,1

.7517513521,-0.4876968568,-1.7517513521\\Version=HP-PARisc-HPUX-G94Rev

C.3\HF=-447.1062556\RMSD=1.918e-09\Dipole=0.,0.,0.\PG=TD [O(Si1),4C3(C

1),6SGD(H2)]\\@

<!/MODELED=A94!>

SHARCEND

*FILE: dransfld,1996-08-14GMT151912.sharc

SHARC GIAO-G94/RHF/SHA_sv_Pol1 C4H12SI1 _0. //B3LYP/SHA_sv_Pol1 /TD @n

TEXT FIGU (Me)4Si

SHARCNR 3727

SHARCID dransfld,1996-08-14GMT151912

NUCS 17

N=C 6.0 1.09796400 1.09796400 1.09796400 196.32 196.3239 1.1975 1.1975 1.1975 196.3239 1.1975 1.1975 1.1975 196.3238

N=Si 14.0 0.00000000 0.00000000 0.00000000 457.51 457.5125 0.0000 0.0000 0.0000 457.5125 0.0000 0.0000 0.0000 457.5122

N=C 6.0 -1.09796400 -1.09796400 1.09796400 196.32 196.3239 1.1975 -1.1975 1.1975 196.3239 -1.1975 -1.1975 -1.1975 196.3238

N=C 6.0 -1.09796400 1.09796400 -1.09796400 196.32 196.3239 -1.1975 1.1975 -1.1975 196.3239 -1.1975 1.1975 -1.1975 196.3238

N=C 6.0 1.09796400 -1.09796400 -1.09796400 196.32 196.3239 -1.1975 -1.1975 -1.1975 196.3239 1.1975 -1.1975 1.1975 196.3238

N=H 1.0 1.75175100 0.48769700 1.75175100 32.17 32.9662 -1.8400 4.6608 -1.8438 30.5667 -1.8438 4.6608 -1.8400 32.9662

N=H 1.0 -1.75175100 -0.48769700 1.75175100 32.17 32.9662 -1.8400 -4.6608 -1.8438 30.5667 1.8438 -4.6608 1.8400 32.9662

N=H 1.0 -0.48769700 1.75175100 -1.75175100 32.17 30.5667 1.8438 -1.8438 1.8400 32.9662 -4.6608 -1.8400 -4.6608 32.9662

N=H 1.0 1.75175100 -1.75175100 -0.48769700 32.17 32.9662 -4.6608 1.8400 -4.6608 32.9662 -1.8400 1.8438 -1.8438 30.5667

N=H 1.0 1.75175100 1.75175100 0.48769700 32.17 32.9662 4.6608 -1.8400 4.6608 32.9662 -1.8400 -1.8438 -1.8438 30.5667

N=H 1.0 -1.75175100 -1.75175100 0.48769700 32.17 32.9662 4.6608 1.8400 4.6608 32.9662 1.8400 1.8438 1.8438 30.5667

N=H 1.0 -1.75175100 0.48769700 -1.75175100 32.17 32.9662 1.8400 4.6608 1.8438 30.5667 1.8438 4.6608 1.8400 32.9662

N=H 1.0 0.48769700 -1.75175100 -1.75175100 32.17 30.5667 1.8438 1.8438 1.8400 32.9662 4.6608 1.8400 4.6608 32.9662

N=H 1.0 0.48769700 1.75175100 1.75175100 32.17 30.5667 -1.8438 -1.8438 -1.8400 32.9662 4.6608 -1.8400 4.6608 32.9662

N=H 1.0 -0.48769700 -1.75175100 1.75175100 32.17 30.5667 -1.8438 1.8438 -1.8400 32.9662 -4.6608 1.8400 -4.6608 32.9662

N=H 1.0 -1.75175100 1.75175100 -0.48769700 32.17 32.9662 -4.6608 -1.8400 -4.6608 32.9662 1.8400 -1.8438 1.8438 30.5667

N=H 1.0 1.75175100 -0.48769700 -1.75175100 32.17 32.9662 1.8400 -4.6608 1.8438 30.5667 -1.8438 -4.6608 -1.8400 32.9662

CHAR 0

NAME dransfld

GROUP ccc_erlangen

PERM EVERY_BODY

EXTRACTED_BY g94bc2sharc V 1.2 1996-08-05 A.Dransfeld

NRE 243.0285130043

DATE Wed Aug 14 10:23:20 MET 1996

PROGRAM G94

PRG_VERSION HP-PARisc-HPUX-G94RevC.3

TIMING Job cpu time: 0 days 0 hours 22 minutes 42.4 seconds.

TERMINATION normal

COORD ORIENTATION Standard

SYMMETRY_FRAME Framework group TD[O(Si),4C3(C),6SGD(H2)]

<!PROPERTY=WBI!>

Atom 1 2 3 4 5 6 7 8 9

---- ------ ------ ------ ------ ------ ------ ------ ------ ------

1. C .0000 .7691 .0076 .0076 .0076 .9433 .0005 .0005 .0005

2. Si .7691 .0000 .7691 .7691 .7691 .0044 .0044 .0044 .0044

3. C .0076 .7691 .0000 .0076 .0076 .0005 .9433 .0051 .0005

4. C .0076 .7691 .0076 .0000 .0076 .0051 .0005 .9433 .0051

5. C .0076 .7691 .0076 .0076 .0000 .0005 .0051 .0005 .9433

6. H .9433 .0044 .0005 .0051 .0005 .0000 .0000 .0000 .0000

7. H .0005 .0044 .9433 .0005 .0051 .0000 .0000 .0000 .0000

8. H .0005 .0044 .0051 .9433 .0005 .0000 .0000 .0000 .0000

9. H .0005 .0044 .0005 .0051 .9433 .0000 .0000 .0000 .0000

10. H .9433 .0044 .0051 .0005 .0005 .0005 .0000 .0000 .0000

11. H .0051 .0044 .9433 .0005 .0005 .0000 .0005 .0000 .0000

12. H .0051 .0044 .0005 .9433 .0005 .0003 .0000 .0005 .0000

13. H .0051 .0044 .0005 .0005 .9433 .0000 .0000 .0000 .0005

14. H .9433 .0044 .0005 .0005 .0051 .0005 .0000 .0000 .0000

15. H .0005 .0044 .9433 .0051 .0005 .0000 .0005 .0003 .0000

16. H .0005 .0044 .0005 .9433 .0051 .0000 .0000 .0005 .0003

17. H .0005 .0044 .0051 .0005 .9433 .0000 .0003 .0000 .0005

Atom 10 11 12 13 14 15 16 17

---- ------ ------ ------ ------ ------ ------ ------ ------

1. C .9433 .0051 .0051 .0051 .9433 .0005 .0005 .0005

2. Si .0044 .0044 .0044 .0044 .0044 .0044 .0044 .0044

3. C .0051 .9433 .0005 .0005 .0005 .9433 .0005 .0051

4. C .0005 .0005 .9433 .0005 .0005 .0051 .9433 .0005

5. C .0005 .0005 .0005 .9433 .0051 .0005 .0051 .9433

6. H .0005 .0000 .0003 .0000 .0005 .0000 .0000 .0000

7. H .0000 .0005 .0000 .0000 .0000 .0005 .0000 .0003

8. H .0000 .0000 .0005 .0000 .0000 .0003 .0005 .0000

9. H .0000 .0000 .0000 .0005 .0000 .0000 .0003 .0005

10. H .0000 .0003 .0000 .0000 .0005 .0000 .0000 .0000

11. H .0003 .0000 .0000 .0000 .0000 .0005 .0000 .0000

12. H .0000 .0000 .0000 .0000 .0000 .0000 .0005 .0000

13. H .0000 .0000 .0000 .0000 .0003 .0000 .0000 .0005

14. H .0005 .0000 .0000 .0003 .0000 .0000 .0000 .0000

15. H .0000 .0005 .0000 .0000 .0000 .0000 .0000 .0000

16. H .0000 .0000 .0005 .0000 .0000 .0000 .0000 .0000

17. H .0000 .0000 .0000 .0005 .0000 .0000 .0000 .0000

Wiberg bond index, Totals by atom:

<!/PROPERTY=WBI!>

<!MODELED=A94!>

1\1\FAU-CCC-DERIOC2\SP\RHF\Gen\C4H12Si1\DRANSFLD\14-Aug-1996\0\\#RHF/G

EN TEST NMR SCF=DIRECT\\(Me)4Si //B3LYP/@g94basis: SHAsv.gbs + pol.gbs

sharc=all\\0,1\C,0,1.0979642466,1.0979642466,1.0979642466\Si,0,0.,0.,

0.\C,0,-1.0979642466,-1.0979642466,1.0979642466\C,0,-1.0979642466,1.09

79642466,-1.0979642466\C,0,1.0979642466,-1.0979642466,-1.0979642466\H,

0,1.7517513521,0.4876968568,1.7517513521\H,0,-1.7517513521,-0.48769685

68,1.7517513521\H,0,-0.4876968568,1.7517513521,-1.7517513521\H,0,1.751

7513521,-1.7517513521,-0.4876968568\H,0,1.7517513521,1.7517513521,0.48

76968568\H,0,-1.7517513521,-1.7517513521,0.4876968568\H,0,-1.751751352

1,0.4876968568,-1.7517513521\H,0,0.4876968568,-1.7517513521,-1.7517513

521\H,0,0.4876968568,1.7517513521,1.7517513521\H,0,-0.4876968568,-1.75

17513521,1.7517513521\H,0,-1.7517513521,1.7517513521,-0.4876968568\H,0

,1.7517513521,-0.4876968568,-1.7517513521\\Version=HP-PARisc-HPUX-G94R

evC.3\State=1-A1\HF=-447.1788404\RMSD=7.445e-09\Dipole=0.,0.,0.\PG=TD

[O(Si1),4C3(C1),6SGD(H2)]\\@

<!/MODELED=A94!>

SHARCEND