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
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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
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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