☆Done
DFT計算14ジョブ投入・18ジョブ解析、研究室ゼミ（抄録会）、雑務。
☆レガシーメディア
非鉄、今年度設備投資を加速－成長分野の電池材強化（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820110531cbaf.html
原発事故を支援する暴発阻止行動隊（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/31-2123.html
☆Weblog
上杉と徳川（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/05/post-da93.html
Capacity（研究室日記 Tomorrow is another day. 明日は明日の風が吹く
http://polyphenol.exblog.jp/14870165/
☆論文・総説
Synthesis and reactivity of stable trisyl(aminomethylphenyl)silylenoid (J. Organomet. Chem.)
http://www.sciencedirect.com/science/article/pii/S0022328X1100218X
One-Pot Synthesis of Symmetrical and Unsymmetrical Aryl Sulfides by Pd-Catalyzed Couplings of Aryl Halides and Thioacetates (J. Org. Chem.)
http://pubs.acs.org/doi/abs/10.1021/jo2007253
2011/05/31
2011/05/30
[GAMESS] 3-aminopyridine (3-アミノピリジン)
GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 3-aminopyridine (3-アミノピリジン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.8041525126 0.6151642023 -0.9531844677
N 7.0 -1.6059032605 1.2848745394 -1.8060654110
C 6.0 -0.9883729747 2.0935623580 -2.7024690934
C 6.0 0.3872840104 2.3150304634 -2.7615783757
C 6.0 1.1754738899 1.5558149550 -1.8985805155
C 6.0 0.5773864292 0.7092897931 -0.9661456498
H 1.0 1.1773129423 0.1265120544 -0.2764535621
H 1.0 -1.3155186205 -0.0311599016 -0.2464125383
H 1.0 2.2587025164 1.6153006998 -1.9454779094
N 7.0 0.9759222771 3.0667380543 -3.7856023029
H 1.0 -1.6603826186 2.5810079687 -3.4022534441
H 1.0 0.3771223932 3.8015301608 -4.1516564617
H 1.0 1.9046799810 3.4095463498 -3.5590284167
$END
to here -----
Results of geometrical optimization...
HOMO (-5.66 eV):
LUMO (-0.27 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 3-aminopyridine (3-アミノピリジン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.8041525126 0.6151642023 -0.9531844677
N 7.0 -1.6059032605 1.2848745394 -1.8060654110
C 6.0 -0.9883729747 2.0935623580 -2.7024690934
C 6.0 0.3872840104 2.3150304634 -2.7615783757
C 6.0 1.1754738899 1.5558149550 -1.8985805155
C 6.0 0.5773864292 0.7092897931 -0.9661456498
H 1.0 1.1773129423 0.1265120544 -0.2764535621
H 1.0 -1.3155186205 -0.0311599016 -0.2464125383
H 1.0 2.2587025164 1.6153006998 -1.9454779094
N 7.0 0.9759222771 3.0667380543 -3.7856023029
H 1.0 -1.6603826186 2.5810079687 -3.4022534441
H 1.0 0.3771223932 3.8015301608 -4.1516564617
H 1.0 1.9046799810 3.4095463498 -3.5590284167
$END
to here -----
Results of geometrical optimization...
HOMO (-5.66 eV):
LUMO (-0.27 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
第197回 とりあえず200回で打ち止め
容量いっぱいになりそうなので。
☆Done
DFT計算18ジョブ投入・２０ジョブ解析、雑務。
☆レガシーメディア
京大など、ＥＳ細胞の実用化へ産学連携プロ始動（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110530eaao.html
震災からの復旧に化学の果たした貢献（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/30-2097.html
☆Weblog
第1195回 ギリシャ問題大詰め（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63460124.html
☆論文・総説
Modification of silica by an organic monolayer in aqueous medium using octylphosphonic acid and aluminium species (J. Mater. Chem.)
http://pubs.rsc.org/en/content/articlelanding/2011/jm/c1jm10128e
☆Done
DFT計算18ジョブ投入・２０ジョブ解析、雑務。
☆レガシーメディア
京大など、ＥＳ細胞の実用化へ産学連携プロ始動（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110530eaao.html
震災からの復旧に化学の果たした貢献（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/30-2097.html
☆Weblog
第1195回 ギリシャ問題大詰め（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63460124.html
☆論文・総説
Modification of silica by an organic monolayer in aqueous medium using octylphosphonic acid and aluminium species (J. Mater. Chem.)
http://pubs.rsc.org/en/content/articlelanding/2011/jm/c1jm10128e
2011/05/27
[GAMESS] 2-aminopyridine (2-アミノピリジン)
GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 2-aminopyridine (2-アミノピリジン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.7729191754 0.6390547816 -1.0287736287
N 7.0 -1.5722600393 1.3342136288 -1.8690477097
C 6.0 -0.9738715243 2.1664865713 -2.7369506738
C 6.0 0.4022978939 2.3387042639 -2.7899679046
C 6.0 1.2055580125 1.6101435913 -1.9166738983
C 6.0 0.6078764179 0.7391396760 -1.0156629888
N 7.0 -1.8114076155 2.8896386321 -3.5828007885
H 1.0 -1.5588309352 2.7517997918 -4.5539503141
H 1.0 -2.7577750804 2.5682025894 -3.3923051126
H 1.0 1.1998178830 0.1585145406 -0.3176207820
H 1.0 -1.2918686629 -0.0224593944 -0.3414223764
H 1.0 2.2845920500 1.7289263392 -1.9362703399
H 1.0 0.8441871690 3.0379696391 -3.4908679828
$END
to here -----
Results of geometrical optimization...
HOMO (-5.66 eV):
LUMO (-0.19 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 2-aminopyridine (2-アミノピリジン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.7729191754 0.6390547816 -1.0287736287
N 7.0 -1.5722600393 1.3342136288 -1.8690477097
C 6.0 -0.9738715243 2.1664865713 -2.7369506738
C 6.0 0.4022978939 2.3387042639 -2.7899679046
C 6.0 1.2055580125 1.6101435913 -1.9166738983
C 6.0 0.6078764179 0.7391396760 -1.0156629888
N 7.0 -1.8114076155 2.8896386321 -3.5828007885
H 1.0 -1.5588309352 2.7517997918 -4.5539503141
H 1.0 -2.7577750804 2.5682025894 -3.3923051126
H 1.0 1.1998178830 0.1585145406 -0.3176207820
H 1.0 -1.2918686629 -0.0224593944 -0.3414223764
H 1.0 2.2845920500 1.7289263392 -1.9362703399
H 1.0 0.8441871690 3.0379696391 -3.4908679828
$END
to here -----
Results of geometrical optimization...
HOMO (-5.66 eV):
LUMO (-0.19 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
第196回 遷移状態探索、別のアプローチ
☆Done
DFT計算9ジョブ投入・11ジョブ解析、雑務。
☆レガシーメディア
産総研発ＶＢ、環境に優しい花火を開発－燃え尽きる化学材使用（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820110527ecab.html
三井化学 環境配慮度指標を導入（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/27-2084.html
☆Weblog
B級（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/05/post-5225.html
DuPont、Daniscoの買収成功（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2011/05/dupontdanisco-3.html
☆論文・総説
Stable N-Heterocyclic Carbene Complexes of Hypermetallyl Germanium(II) and Tin(II) Compounds (Angew. Chem. Int. Ed.)
http://onlinelibrary.wiley.com/doi/10.1002/anie.201100634/abstract
DFT計算9ジョブ投入・11ジョブ解析、雑務。
☆レガシーメディア
産総研発ＶＢ、環境に優しい花火を開発－燃え尽きる化学材使用（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820110527ecab.html
三井化学 環境配慮度指標を導入（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/27-2084.html
☆Weblog
B級（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/05/post-5225.html
DuPont、Daniscoの買収成功（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2011/05/dupontdanisco-3.html
☆論文・総説
Stable N-Heterocyclic Carbene Complexes of Hypermetallyl Germanium(II) and Tin(II) Compounds (Angew. Chem. Int. Ed.)
http://onlinelibrary.wiley.com/doi/10.1002/anie.201100634/abstract
2011/05/26
[GAMESS] 1,4-diaminobenzene (1,4-ジアミノベンゼン)
GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,4-diaminobenzene (1,4-ジアミノベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.9651317538 0.7974369342 -0.8685263780
C 6.0 -1.7853250089 1.4609118921 -1.7815445570
C 6.0 -1.2327093594 2.2561962842 -2.7919324402
C 6.0 0.1498471136 2.3301282971 -2.9642219320
C 6.0 0.9700142616 1.6658178870 -2.0517499961
C 6.0 0.4173462750 0.8705650435 -1.0414393313
N 7.0 -1.5160221664 -0.0920400621 0.0614817247
H 1.0 -2.8660982482 1.3800539285 -1.7070003474
N 7.0 0.7006651150 3.2215149169 -3.8924646930
H 1.0 -1.8975548180 2.8047692801 -3.4530717399
H 1.0 -2.4620374412 0.1481888419 0.3405602920
H 1.0 -0.9146288073 -0.2666460542 0.8604268481
H 1.0 1.0822023470 0.3217910328 -0.3803313351
H 1.0 2.0507803656 1.7465385310 -2.1263765951
H 1.0 0.0995785880 3.3977855253 -4.6912317763
H 1.0 1.6471104654 2.9830211333 -4.1712251965
$END
to here -----
Results of geometrical optimization...
HOMO (-4.54 eV):
LUMO (+0.38 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,4-diaminobenzene (1,4-ジアミノベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.9651317538 0.7974369342 -0.8685263780
C 6.0 -1.7853250089 1.4609118921 -1.7815445570
C 6.0 -1.2327093594 2.2561962842 -2.7919324402
C 6.0 0.1498471136 2.3301282971 -2.9642219320
C 6.0 0.9700142616 1.6658178870 -2.0517499961
C 6.0 0.4173462750 0.8705650435 -1.0414393313
N 7.0 -1.5160221664 -0.0920400621 0.0614817247
H 1.0 -2.8660982482 1.3800539285 -1.7070003474
N 7.0 0.7006651150 3.2215149169 -3.8924646930
H 1.0 -1.8975548180 2.8047692801 -3.4530717399
H 1.0 -2.4620374412 0.1481888419 0.3405602920
H 1.0 -0.9146288073 -0.2666460542 0.8604268481
H 1.0 1.0822023470 0.3217910328 -0.3803313351
H 1.0 2.0507803656 1.7465385310 -2.1263765951
H 1.0 0.0995785880 3.3977855253 -4.6912317763
H 1.0 1.6471104654 2.9830211333 -4.1712251965
$END
to here -----
Results of geometrical optimization...
HOMO (-4.54 eV):
LUMO (+0.38 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
第195回 ガラス器具と戯れる
☆Done
DFT計算2ジョブ投入・1ジョブ解析、研究室内整頓、雑務。
☆レガシーメディア
モノづくり最前線／オール日産の底力－いわき工場スピード復旧（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0420110526bbac.html
☆Weblog
ダマナキ欧州委員：ギリシャはユーロ継続かドラクマ復活かで選択必要（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63431977.html
フレキシブルエレクトロニクス（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2011/05/post-fc03.html
☆論文・総説
DFT計算2ジョブ投入・1ジョブ解析、研究室内整頓、雑務。
☆レガシーメディア
モノづくり最前線／オール日産の底力－いわき工場スピード復旧（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0420110526bbac.html
☆Weblog
ダマナキ欧州委員：ギリシャはユーロ継続かドラクマ復活かで選択必要（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63431977.html
フレキシブルエレクトロニクス（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2011/05/post-fc03.html
☆論文・総説
第194回 VMware更新
☆Done
DFT計算7ジョブ投入・4ジョブ解析、研究室ゼミ（抄録会）、雑務。
☆レガシーメディア
宇宙から反物質が消えた謎探る－東北大、岐阜・神岡町で実験開始（日刊工業新聞） http://www.nikkan.co.jp/news/nkx0720110525eaah.html
急がれる被災地のバイオ研究支援（化学工業日報） http://www.kagakukogyonippo.com/headline/2011/05/25-2041.html
☆Weblog
第1191回 ギリシャ国債の保証コストが過去最高に上昇－デフォルト確率71％示唆（代表戸締役 ◆jJEom8Ii3Eの妄言） http://blogs.yahoo.co.jp/daitojimari/63425726.html
Structure of vannusal B (Computational Organic Chemistry) http://comporgchem.com/blog/?p=1551
☆論文・総説
DFT計算7ジョブ投入・4ジョブ解析、研究室ゼミ（抄録会）、雑務。
☆レガシーメディア
宇宙から反物質が消えた謎探る－東北大、岐阜・神岡町で実験開始（日刊工業新聞） http://www.nikkan.co.jp/news/nkx0720110525eaah.html
急がれる被災地のバイオ研究支援（化学工業日報） http://www.kagakukogyonippo.com/headline/2011/05/25-2041.html
☆Weblog
第1191回 ギリシャ国債の保証コストが過去最高に上昇－デフォルト確率71％示唆（代表戸締役 ◆jJEom8Ii3Eの妄言） http://blogs.yahoo.co.jp/daitojimari/63425726.html
Structure of vannusal B (Computational Organic Chemistry) http://comporgchem.com/blog/?p=1551
☆論文・総説
2011/05/25
[GAMESS] 1,3-diaminobenzene (1,3-ジアミノベンゼン)
GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,3-diaminobenzene (1,3-ジアミノベンゼン was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.9402758649 0.8419955616 -0.9036176936
C 6.0 -1.7633672141 1.5063169906 -1.8142601017
C 6.0 -1.2108293863 2.2673846856 -2.8445568480
C 6.0 0.1747331077 2.3502813382 -2.9843686324
C 6.0 1.0184010194 1.6947269256 -2.0863561696
C 6.0 0.4456130072 0.8842861078 -1.0985652228
N 7.0 -1.4967761477 -0.0409358991 0.0326709582
H 1.0 -2.8439780408 1.4207943082 -1.7404297809
H 1.0 0.5899851867 2.9161973683 -3.8136945675
H 1.0 -1.8596023654 2.7719270229 -3.5552454459
N 7.0 2.4001926149 1.6553462993 -2.3207657547
H 1.0 -2.4358681655 0.2131650623 0.3218550389
H 1.0 -0.8889061757 -0.2294840420 0.8233358088
H 1.0 1.0900884627 0.2792285213 -0.4675143031
H 1.0 2.7521564462 2.4715178292 -2.8107563097
H 1.0 2.9460240549 1.4389485521 -1.4928505443
$END
to here -----
Results of geometrical optimization...
HOMO (-4.93 eV):
LUMO (+0.68 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,3-diaminobenzene (1,3-ジアミノベンゼン was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.9402758649 0.8419955616 -0.9036176936
C 6.0 -1.7633672141 1.5063169906 -1.8142601017
C 6.0 -1.2108293863 2.2673846856 -2.8445568480
C 6.0 0.1747331077 2.3502813382 -2.9843686324
C 6.0 1.0184010194 1.6947269256 -2.0863561696
C 6.0 0.4456130072 0.8842861078 -1.0985652228
N 7.0 -1.4967761477 -0.0409358991 0.0326709582
H 1.0 -2.8439780408 1.4207943082 -1.7404297809
H 1.0 0.5899851867 2.9161973683 -3.8136945675
H 1.0 -1.8596023654 2.7719270229 -3.5552454459
N 7.0 2.4001926149 1.6553462993 -2.3207657547
H 1.0 -2.4358681655 0.2131650623 0.3218550389
H 1.0 -0.8889061757 -0.2294840420 0.8233358088
H 1.0 1.0900884627 0.2792285213 -0.4675143031
H 1.0 2.7521564462 2.4715178292 -2.8107563097
H 1.0 2.9460240549 1.4389485521 -1.4928505443
$END
to here -----
Results of geometrical optimization...
HOMO (-4.93 eV):
LUMO (+0.68 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
第193回 ルータ交換
☆Done
DFT計算6ジョブ投入・6ジョブ解析、雑務。
☆レガシーメディア
東芝・エルピーダ、半導体微細化で反転攻勢（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0320110524bjac.html
東工大、配線せずカラー表示できる電子ペーパー向け素子技術を開発（日刊工業新聞
http://www.nikkan.co.jp/news/nkx0720110524eaac.html
節電の決め手になるボトム電力削減（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/24-2037.html
☆Weblog
☆論文・総説
Alkane Metathesis by Tantalum Metal Hydride on Ferrierite: A Computational Study (J. Phys. Chem. C)
http://pubs.acs.org/doi/abs/10.1021/jp200756e
Optical Tuning of the Fluorescence Spectrum of a π-Conjugated Polymer through Excitation Power (J. Phys. Chem. B)
http://pubs.acs.org/doi/abs/10.1021/jp111424w
DFT計算6ジョブ投入・6ジョブ解析、雑務。
☆レガシーメディア
東芝・エルピーダ、半導体微細化で反転攻勢（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0320110524bjac.html
東工大、配線せずカラー表示できる電子ペーパー向け素子技術を開発（日刊工業新聞
http://www.nikkan.co.jp/news/nkx0720110524eaac.html
節電の決め手になるボトム電力削減（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/24-2037.html
☆Weblog
☆論文・総説
Alkane Metathesis by Tantalum Metal Hydride on Ferrierite: A Computational Study (J. Phys. Chem. C)
http://pubs.acs.org/doi/abs/10.1021/jp200756e
Optical Tuning of the Fluorescence Spectrum of a π-Conjugated Polymer through Excitation Power (J. Phys. Chem. B)
http://pubs.acs.org/doi/abs/10.1021/jp111424w
2011/05/24
[GAMESS] 1,3,5-triaminobenzene (1,3,5-トリアミノベンゼン)
GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,3,5-triaminobenzene (1,3,5-トリアミノベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.8238551323 0.6962349966 -0.9450912788
C 6.0 -1.6618648033 1.4332602879 -1.7873675245
C 6.0 -1.0847483709 2.1952282093 -2.8074176039
C 6.0 0.3004537231 2.3679826663 -2.8817639186
C 6.0 1.1160884898 1.6201862542 -2.0271731162
C 6.0 0.5662448124 0.7460227193 -1.0848894255
N 7.0 -3.0499103093 1.2277446155 -1.7559663884
N 7.0 0.8675430568 3.0938610255 -3.9407583371
H 1.0 2.1955512898 1.7045678917 -2.1102567459
N 7.0 1.3941069908 0.0955978701 -0.1560894063
H 1.0 2.3264293647 -0.0899834018 -0.5132160739
H 1.0 0.9697622719 -0.7358591474 0.2437514651
H 1.0 -1.2606856286 0.0585919094 -0.1823452358
H 1.0 -1.7240420910 2.6819200216 -3.5380045949
H 1.0 -3.5813466430 1.9966825337 -2.1517881433
H 1.0 -3.3965632782 0.9538061535 -0.8418469299
H 1.0 0.2638829859 3.8286304911 -4.2959001101
H 1.0 1.8044403215 3.4310732483 -3.7425072294
$END
to here -----
Results of geometrical optimization...
two HOMOs (-4.84 eV):
two LUMOs (+1.14 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,3,5-triaminobenzene (1,3,5-トリアミノベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.8238551323 0.6962349966 -0.9450912788
C 6.0 -1.6618648033 1.4332602879 -1.7873675245
C 6.0 -1.0847483709 2.1952282093 -2.8074176039
C 6.0 0.3004537231 2.3679826663 -2.8817639186
C 6.0 1.1160884898 1.6201862542 -2.0271731162
C 6.0 0.5662448124 0.7460227193 -1.0848894255
N 7.0 -3.0499103093 1.2277446155 -1.7559663884
N 7.0 0.8675430568 3.0938610255 -3.9407583371
H 1.0 2.1955512898 1.7045678917 -2.1102567459
N 7.0 1.3941069908 0.0955978701 -0.1560894063
H 1.0 2.3264293647 -0.0899834018 -0.5132160739
H 1.0 0.9697622719 -0.7358591474 0.2437514651
H 1.0 -1.2606856286 0.0585919094 -0.1823452358
H 1.0 -1.7240420910 2.6819200216 -3.5380045949
H 1.0 -3.5813466430 1.9966825337 -2.1517881433
H 1.0 -3.3965632782 0.9538061535 -0.8418469299
H 1.0 0.2638829859 3.8286304911 -4.2959001101
H 1.0 1.8044403215 3.4310732483 -3.7425072294
$END
to here -----
Results of geometrical optimization...
two HOMOs (-4.84 eV):
two LUMOs (+1.14 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
2011/05/23
[GAMESS] 1,2-diaminobenzene (1,2-ジアミノベンゼン)
GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,2-diaminobenzene (1,2-ジアミノベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.8867512507 0.8062167281 -0.9343401015
C 6.0 -1.7090851352 1.4486552453 -1.8626157766
C 6.0 -1.1509386652 2.2468372790 -2.8627868116
C 6.0 0.2324781244 2.3847584602 -2.9528438671
C 6.0 1.0622239828 1.6849801365 -2.0748966857
C 6.0 0.5121015652 0.8259942873 -1.1208718395
N 7.0 -1.4506668112 -0.0311377328 0.0571220997
H 1.0 -2.7891150542 1.3548468161 -1.7977922160
H 1.0 0.6672890023 3.0276920462 -3.7136449536
H 1.0 -1.7970736989 2.7694692349 -3.5632210621
H 1.0 2.1393666544 1.7947228187 -2.1596730163
N 7.0 1.3514118136 0.1443057498 -0.2081719004
H 1.0 -2.3887947593 0.2622059183 0.3115797387
H 1.0 -0.8405764515 -0.0347586620 0.8733856443
H 1.0 2.2694162389 -0.0381174127 -0.6017148077
H 1.0 0.8996822867 -0.7256204157 0.0705443003
$END
to here -----
Results of geometrical optimization...
HOMO (-4.95 eV):
LUMO (+0.63 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,2-diaminobenzene (1,2-ジアミノベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.8867512507 0.8062167281 -0.9343401015
C 6.0 -1.7090851352 1.4486552453 -1.8626157766
C 6.0 -1.1509386652 2.2468372790 -2.8627868116
C 6.0 0.2324781244 2.3847584602 -2.9528438671
C 6.0 1.0622239828 1.6849801365 -2.0748966857
C 6.0 0.5121015652 0.8259942873 -1.1208718395
N 7.0 -1.4506668112 -0.0311377328 0.0571220997
H 1.0 -2.7891150542 1.3548468161 -1.7977922160
H 1.0 0.6672890023 3.0276920462 -3.7136449536
H 1.0 -1.7970736989 2.7694692349 -3.5632210621
H 1.0 2.1393666544 1.7947228187 -2.1596730163
N 7.0 1.3514118136 0.1443057498 -0.2081719004
H 1.0 -2.3887947593 0.2622059183 0.3115797387
H 1.0 -0.8405764515 -0.0347586620 0.8733856443
H 1.0 2.2694162389 -0.0381174127 -0.6017148077
H 1.0 0.8996822867 -0.7256204157 0.0705443003
$END
to here -----
Results of geometrical optimization...
HOMO (-4.95 eV):
LUMO (+0.63 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
2011/05/20
[GAMESS] 1,2,4-triaminobenzene (1,2,4-トリアミノベンゼン)
GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,2,4-triaminobenzene (1,2,4-トリアミノベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.8571749779 0.7912936782 -0.8993719209
C 6.0 -1.6790449409 1.4641966745 -1.8103754207
C 6.0 -1.1296882316 2.2392278485 -2.8366172701
C 6.0 0.2566545004 2.3953073212 -2.8865450433
C 6.0 1.0876939562 1.6673318589 -2.0298192220
C 6.0 0.5376255332 0.7881892903 -1.0980036444
N 7.0 -1.4262766372 -0.0451553998 0.0923712418
H 1.0 -2.7576647931 1.4035185617 -1.7034984089
H 1.0 0.7059444931 3.0771075909 -3.6033829215
N 7.0 -1.9574270411 3.0348619206 -3.6412604235
H 1.0 2.1643397280 1.7853946404 -2.1073309127
N 7.0 1.3737742160 0.0792929159 -0.2051818649
H 1.0 -2.3537590330 0.2685374129 0.3622390462
H 1.0 -0.8057932581 -0.0664013332 0.9006418591
H 1.0 2.2865193501 -0.1099421736 -0.6076991891
H 1.0 0.9121174830 -0.7874027259 0.0669669162
H 1.0 -1.5295304109 3.3010329374 -4.5225995358
H 1.0 -2.8867772302 2.6470130386 -3.7713901989
$END
to here -----
Results of geometrical optimization...
HOMO (-4.44 eV):
LUMO (+0.73 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,2,4-triaminobenzene (1,2,4-トリアミノベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.8571749779 0.7912936782 -0.8993719209
C 6.0 -1.6790449409 1.4641966745 -1.8103754207
C 6.0 -1.1296882316 2.2392278485 -2.8366172701
C 6.0 0.2566545004 2.3953073212 -2.8865450433
C 6.0 1.0876939562 1.6673318589 -2.0298192220
C 6.0 0.5376255332 0.7881892903 -1.0980036444
N 7.0 -1.4262766372 -0.0451553998 0.0923712418
H 1.0 -2.7576647931 1.4035185617 -1.7034984089
H 1.0 0.7059444931 3.0771075909 -3.6033829215
N 7.0 -1.9574270411 3.0348619206 -3.6412604235
H 1.0 2.1643397280 1.7853946404 -2.1073309127
N 7.0 1.3737742160 0.0792929159 -0.2051818649
H 1.0 -2.3537590330 0.2685374129 0.3622390462
H 1.0 -0.8057932581 -0.0664013332 0.9006418591
H 1.0 2.2865193501 -0.1099421736 -0.6076991891
H 1.0 0.9121174830 -0.7874027259 0.0669669162
H 1.0 -1.5295304109 3.3010329374 -4.5225995358
H 1.0 -2.8867772302 2.6470130386 -3.7713901989
$END
to here -----
Results of geometrical optimization...
HOMO (-4.44 eV):
LUMO (+0.73 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
第192回 学会エントリー
☆Done
DFT計算8ジョブ投入・5ジョブ解析、研究室ゼミ（検討会）、雑務。
地震多い。
☆レガシーメディア
工作機械１７社、１２年３月期見通し－業績回復鮮明に（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0120110520bcaf.html
４月のエチレン生産50万トン（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/20-1991.html
☆Weblog
第1187回 人災（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63391857.html
有機化学美術館・分館（有機化学美術館・分館）
http://blog.livedoor.jp/route408/archives/51834366.html
☆論文・総説
Organocatalysis and CH Activation Meet Radical- and Electron-Transfer Reactions (Angew. Chem. Int. Ed.)
http://onlinelibrary.wiley.com/doi/10.1002/anie.201101597/abstract
DFT計算8ジョブ投入・5ジョブ解析、研究室ゼミ（検討会）、雑務。
地震多い。
☆レガシーメディア
工作機械１７社、１２年３月期見通し－業績回復鮮明に（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0120110520bcaf.html
４月のエチレン生産50万トン（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/20-1991.html
☆Weblog
第1187回 人災（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63391857.html
有機化学美術館・分館（有機化学美術館・分館）
http://blog.livedoor.jp/route408/archives/51834366.html
☆論文・総説
Organocatalysis and CH Activation Meet Radical- and Electron-Transfer Reactions (Angew. Chem. Int. Ed.)
http://onlinelibrary.wiley.com/doi/10.1002/anie.201101597/abstract
2011/05/19
[GAMESS] 1,2,4,5-tetraaminobenzene (1,2,4,5-テトラアミノベンゼン)
GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,2,4,5-tetraaminobenzene (1,2,4,5-テトラアミノベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.7721353823 0.6806380287 -0.8364834195
C 6.0 -1.5975453292 1.3958665062 -1.7082002125
C 6.0 -1.0430283713 2.1908737575 -2.7147665676
C 6.0 0.3531951597 2.3831701529 -2.7494448198
C 6.0 1.1751673362 1.5564618692 -1.9789556913
C 6.0 0.6172091695 0.6497955277 -1.0737819843
H 1.0 2.2532803818 1.6189388456 -2.0842062832
N 7.0 1.4534586539 -0.1305873468 -0.2392234400
H 1.0 2.3470829366 -0.3298996991 -0.6783942591
H 1.0 0.9694644235 -0.9954965113 -0.0001533969
N 7.0 -1.3370902979 -0.1845343646 0.1315473863
N 7.0 0.9180232229 3.2444741966 -3.7209614273
H 1.0 -2.2505267093 0.1355175780 0.4385778614
H 1.0 -0.6979760585 -0.2599973190 0.9223652830
N 7.0 -1.8791592455 2.9746930387 -3.5461784680
H 1.0 0.3011706193 4.0455285381 -3.8529535912
H 1.0 1.8506446430 3.5498209781 -3.4601353173
H 1.0 -2.6756565408 1.3334203958 -1.6029288308
H 1.0 -1.4174580719 3.1136011424 -4.4445498286
H 1.0 -2.7919786052 2.5488128291 -3.6747590493
$END
to here -----
Results of geometrical optimization...
HOMO (-4.11 eV):
LUMO (+0.93 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,2,4,5-tetraaminobenzene (1,2,4,5-テトラアミノベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.7721353823 0.6806380287 -0.8364834195
C 6.0 -1.5975453292 1.3958665062 -1.7082002125
C 6.0 -1.0430283713 2.1908737575 -2.7147665676
C 6.0 0.3531951597 2.3831701529 -2.7494448198
C 6.0 1.1751673362 1.5564618692 -1.9789556913
C 6.0 0.6172091695 0.6497955277 -1.0737819843
H 1.0 2.2532803818 1.6189388456 -2.0842062832
N 7.0 1.4534586539 -0.1305873468 -0.2392234400
H 1.0 2.3470829366 -0.3298996991 -0.6783942591
H 1.0 0.9694644235 -0.9954965113 -0.0001533969
N 7.0 -1.3370902979 -0.1845343646 0.1315473863
N 7.0 0.9180232229 3.2444741966 -3.7209614273
H 1.0 -2.2505267093 0.1355175780 0.4385778614
H 1.0 -0.6979760585 -0.2599973190 0.9223652830
N 7.0 -1.8791592455 2.9746930387 -3.5461784680
H 1.0 0.3011706193 4.0455285381 -3.8529535912
H 1.0 1.8506446430 3.5498209781 -3.4601353173
H 1.0 -2.6756565408 1.3334203958 -1.6029288308
H 1.0 -1.4174580719 3.1136011424 -4.4445498286
H 1.0 -2.7919786052 2.5488128291 -3.6747590493
$END
to here -----
Results of geometrical optimization...
HOMO (-4.11 eV):
LUMO (+0.93 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
第191回 反応解析2つダン
☆Done
DFT計算24ジョブ投入・30ジョブ解析、雑務。
☆レガシーメディア
東洋大、炭素原子でできたタマネギ状の粒子「カーボンオニオン」を作製（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110519eaam.html
化学物質情報一元管理へシステム構築 化学各社 規制改正などに事前対応（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/19-1974.html
☆Weblog
パスワードってなんなのさ！（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2011/05/post-43dc.html
東北の復興？（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/05/post-fc90.html
☆論文・総説
Facile Synthesis of Picene from 1,2-Di(1-naphthyl)ethane by 9-Fluorenone-Sensitized Photolysis (Org. Lett.)
http://pubs.acs.org/doi/abs/10.1021/ol200874q
DFT計算24ジョブ投入・30ジョブ解析、雑務。
☆レガシーメディア
東洋大、炭素原子でできたタマネギ状の粒子「カーボンオニオン」を作製（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110519eaam.html
化学物質情報一元管理へシステム構築 化学各社 規制改正などに事前対応（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/19-1974.html
☆Weblog
パスワードってなんなのさ！（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2011/05/post-43dc.html
東北の復興？（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/05/post-fc90.html
☆論文・総説
Facile Synthesis of Picene from 1,2-Di(1-naphthyl)ethane by 9-Fluorenone-Sensitized Photolysis (Org. Lett.)
http://pubs.acs.org/doi/abs/10.1021/ol200874q
第190回 会議づけ
☆Done
DFT計算24ジョブ投入・１８ジョブ解析、会議、ゼミ（抄録会・雑誌会）、雑務。
☆レガシーメディア
京大、炭化ケイ素ＢＪＴの電流増幅率を２５０倍に向上させる技術を開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110518eaam.html
東日本大震災 環境省 災害廃棄物の処理指針策定（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/18-1947.html
☆Weblog
ジュピター（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2011/05/post-09cc.html
☆論文・総説
Brilliant BODIPY−Fluorene Copolymers with Dispersed Absorption and Emission Maxima b(Macromolecules)
http://pubs.acs.org/doi/abs/10.1021/ma200174w
DFT計算24ジョブ投入・１８ジョブ解析、会議、ゼミ（抄録会・雑誌会）、雑務。
☆レガシーメディア
京大、炭化ケイ素ＢＪＴの電流増幅率を２５０倍に向上させる技術を開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110518eaam.html
東日本大震災 環境省 災害廃棄物の処理指針策定（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/18-1947.html
☆Weblog
ジュピター（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2011/05/post-09cc.html
☆論文・総説
Brilliant BODIPY−Fluorene Copolymers with Dispersed Absorption and Emission Maxima b(Macromolecules)
http://pubs.acs.org/doi/abs/10.1021/ma200174w
2011/05/18
[GAMESS] 1,2,3-triaminobenzene (1,2,3-トリアミノベンゼン)
GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,2,3-triaminobenzene (1,2,3-トリアミノベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -1.0272918081 0.8467607730 -0.8514540582
C 6.0 -1.8601442295 1.4463608897 -1.7972345022
C 6.0 -1.3130488856 2.1667768659 -2.8614516028
C 6.0 0.0721348629 2.2974613285 -2.9838158537
C 6.0 0.9202672018 1.7046499678 -2.0475240204
C 6.0 0.3643616220 0.8509198024 -1.0738301694
N 7.0 -1.5758051701 0.0455751565 0.1777879097
H 1.0 -2.9393268099 1.3584709091 -1.7139924911
H 1.0 -1.9675127168 2.6284111135 -3.5960106159
H 1.0 -2.5075466229 0.3507496495 0.4427645849
H 1.0 -0.9492154222 0.0561051118 0.9805107147
N 7.0 1.2258953497 0.1396552901 -0.1811948008
N 7.0 2.3239533451 1.7633898426 -2.2170308696
H 1.0 0.4810538647 2.8651085555 -3.8144886809
H 1.0 2.0627543325 -0.1194967787 -0.7016363152
H 1.0 0.7358137670 -0.7040491393 0.1132473753
H 1.0 2.6142062324 2.6068118383 -2.7025042888
H 1.0 2.7744381554 1.6963642483 -1.3062103105
$END
to here -----
Results of geometrical optimization...
HOMO (-4.79 eV):
LUMO (+0.95 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,2,3-triaminobenzene (1,2,3-トリアミノベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -1.0272918081 0.8467607730 -0.8514540582
C 6.0 -1.8601442295 1.4463608897 -1.7972345022
C 6.0 -1.3130488856 2.1667768659 -2.8614516028
C 6.0 0.0721348629 2.2974613285 -2.9838158537
C 6.0 0.9202672018 1.7046499678 -2.0475240204
C 6.0 0.3643616220 0.8509198024 -1.0738301694
N 7.0 -1.5758051701 0.0455751565 0.1777879097
H 1.0 -2.9393268099 1.3584709091 -1.7139924911
H 1.0 -1.9675127168 2.6284111135 -3.5960106159
H 1.0 -2.5075466229 0.3507496495 0.4427645849
H 1.0 -0.9492154222 0.0561051118 0.9805107147
N 7.0 1.2258953497 0.1396552901 -0.1811948008
N 7.0 2.3239533451 1.7633898426 -2.2170308696
H 1.0 0.4810538647 2.8651085555 -3.8144886809
H 1.0 2.0627543325 -0.1194967787 -0.7016363152
H 1.0 0.7358137670 -0.7040491393 0.1132473753
H 1.0 2.6142062324 2.6068118383 -2.7025042888
H 1.0 2.7744381554 1.6963642483 -1.3062103105
$END
to here -----
Results of geometrical optimization...
HOMO (-4.79 eV):
LUMO (+0.95 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
2011/05/17
第189回 反応解析じとつダン。
☆Done
DFT計算24時ジョブ投入・18ジョブ解析、雑務。
☆レガシーメディア
東大など、化合物「シリルアミン」を１０倍の効率で生成（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110517eaab.html
ＪＰＥＣ 重質油高度分解プロセス確立へ 高硫黄重質油を３割低減 （化学工業日報） http://www.kagakukogyonippo.com/headline/2011/05/17-1936.html
☆Weblog
第1184回 ギリシャ救済先送り（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63373841.html
書物から学ぶ有機化学 １（化学者のつぶやき -Chem-Station）
http://www.chem-station.com/blog/2011/05/post-264.html
☆論文・総説
DFT計算24時ジョブ投入・18ジョブ解析、雑務。
☆レガシーメディア
東大など、化合物「シリルアミン」を１０倍の効率で生成（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110517eaab.html
ＪＰＥＣ 重質油高度分解プロセス確立へ 高硫黄重質油を３割低減 （化学工業日報） http://www.kagakukogyonippo.com/headline/2011/05/17-1936.html
☆Weblog
第1184回 ギリシャ救済先送り（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63373841.html
書物から学ぶ有機化学 １（化学者のつぶやき -Chem-Station）
http://www.chem-station.com/blog/2011/05/post-264.html
☆論文・総説
[GAMESS] 1,2,3,5-tetraaminobenzene (1,2,3,5-テトラアミノベンゼン)
GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,2,3,5-tetraaminobenzene (1,2,3,5-テトラアミノベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.8212504737 0.6798754732 -0.8662528189
C 6.0 -1.6540680231 1.4121147011 -1.7376584327
C 6.0 -1.0592515282 2.2185641475 -2.7194594208
C 6.0 0.3258884188 2.4056170389 -2.7730436779
C 6.0 1.1390169439 1.6178130476 -1.9562137974
C 6.0 0.5793184854 0.7023089301 -1.0607142259
N 7.0 -3.0454066575 1.2019539122 -1.7854958869
H 1.0 2.2185781300 1.6858107884 -2.0483436933
N 7.0 1.4187723184 -0.0646020103 -0.2108602287
H 1.0 2.3323019283 -0.2191753600 -0.6276389242
H 1.0 0.9607317627 -0.9559673187 -0.0218652385
N 7.0 -1.3557620546 -0.2466831155 0.0737648606
H 1.0 -3.5672112068 1.9800295081 -2.1729615758
H 1.0 -3.4462929297 0.8394932400 -0.9326500702
N 7.0 0.8948117808 3.1759636229 -3.7985908902
H 1.0 -2.2811480061 0.0187269558 0.3805627872
H 1.0 -0.7178451670 -0.3093075984 0.8653540753
H 1.0 -1.6905003870 2.7200173036 -3.4477859407
H 1.0 0.2904815075 3.9216828573 -4.1294442988
H 1.0 1.8302571691 3.5081483619 -3.5851880261
$END
to here -----
Results of geometrical optimization...
HOMO (-4.63 eV):
LUMO (+1.14 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,2,3,5-tetraaminobenzene (1,2,3,5-テトラアミノベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.8212504737 0.6798754732 -0.8662528189
C 6.0 -1.6540680231 1.4121147011 -1.7376584327
C 6.0 -1.0592515282 2.2185641475 -2.7194594208
C 6.0 0.3258884188 2.4056170389 -2.7730436779
C 6.0 1.1390169439 1.6178130476 -1.9562137974
C 6.0 0.5793184854 0.7023089301 -1.0607142259
N 7.0 -3.0454066575 1.2019539122 -1.7854958869
H 1.0 2.2185781300 1.6858107884 -2.0483436933
N 7.0 1.4187723184 -0.0646020103 -0.2108602287
H 1.0 2.3323019283 -0.2191753600 -0.6276389242
H 1.0 0.9607317627 -0.9559673187 -0.0218652385
N 7.0 -1.3557620546 -0.2466831155 0.0737648606
H 1.0 -3.5672112068 1.9800295081 -2.1729615758
H 1.0 -3.4462929297 0.8394932400 -0.9326500702
N 7.0 0.8948117808 3.1759636229 -3.7985908902
H 1.0 -2.2811480061 0.0187269558 0.3805627872
H 1.0 -0.7178451670 -0.3093075984 0.8653540753
H 1.0 -1.6905003870 2.7200173036 -3.4477859407
H 1.0 0.2904815075 3.9216828573 -4.1294442988
H 1.0 1.8302571691 3.5081483619 -3.5851880261
$END
to here -----
Results of geometrical optimization...
HOMO (-4.63 eV):
LUMO (+1.14 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
2011/05/16
[GAMESS] 1,2,3,4-tetraaminobenzene (1,2,3,4-テトラアミノベンゼン)
GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,2,3,4-tetraaminobenzene (1,2,3,4-テトラアミノベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.8046403957 0.6612523411 -0.9320672822
C 6.0 -1.6393867089 1.4164761226 -1.7839035861
C 6.0 -1.0587336893 2.2051164395 -2.8047035301
C 6.0 0.3202264140 2.4208628901 -2.8035443926
C 6.0 1.1458247643 1.6919837141 -1.9459515914
C 6.0 0.5992595189 0.7345089424 -1.0905328622
N 7.0 -3.0574001752 1.2807847338 -1.7604186972
H 1.0 2.2198552014 1.8487195786 -1.9820638967
N 7.0 1.4418931876 -0.0075161737 -0.2262084528
H 1.0 2.3693477908 -0.1371688864 -0.6191423338
H 1.0 1.0026787446 -0.9076509816 -0.0352678341
N 7.0 -1.3281167136 -0.3014007776 -0.0256523264
N 7.0 -1.8914495533 2.9494900523 -3.6769617812
H 1.0 -3.4681216173 2.1634092854 -2.0619213494
H 1.0 -3.3971893627 1.0332296992 -0.8413810814
H 1.0 0.7667290315 3.1311896985 -3.4931042739
H 1.0 -2.3010029967 -0.1460317853 0.1952519671
H 1.0 -0.7485274269 -0.3189700517 0.8111580332
H 1.0 -1.4037889827 3.2208939725 -4.5255133991
H 1.0 -2.7142408133 2.3908956483 -3.9028261542
$END
to here -----
Results of geometrical optimization...
HOMO (-4.54 eV):
LUMO (+0.84 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,2,3,4-tetraaminobenzene (1,2,3,4-テトラアミノベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -0.8046403957 0.6612523411 -0.9320672822
C 6.0 -1.6393867089 1.4164761226 -1.7839035861
C 6.0 -1.0587336893 2.2051164395 -2.8047035301
C 6.0 0.3202264140 2.4208628901 -2.8035443926
C 6.0 1.1458247643 1.6919837141 -1.9459515914
C 6.0 0.5992595189 0.7345089424 -1.0905328622
N 7.0 -3.0574001752 1.2807847338 -1.7604186972
H 1.0 2.2198552014 1.8487195786 -1.9820638967
N 7.0 1.4418931876 -0.0075161737 -0.2262084528
H 1.0 2.3693477908 -0.1371688864 -0.6191423338
H 1.0 1.0026787446 -0.9076509816 -0.0352678341
N 7.0 -1.3281167136 -0.3014007776 -0.0256523264
N 7.0 -1.8914495533 2.9494900523 -3.6769617812
H 1.0 -3.4681216173 2.1634092854 -2.0619213494
H 1.0 -3.3971893627 1.0332296992 -0.8413810814
H 1.0 0.7667290315 3.1311896985 -3.4931042739
H 1.0 -2.3010029967 -0.1460317853 0.1952519671
H 1.0 -0.7485274269 -0.3189700517 0.8111580332
H 1.0 -1.4037889827 3.2208939725 -4.5255133991
H 1.0 -2.7142408133 2.3908956483 -3.9028261542
$END
to here -----
Results of geometrical optimization...
HOMO (-4.54 eV):
LUMO (+0.84 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
第188回 DFT地獄
☆Done
DFT計算16ジョブ計算・77ジョブ解析、科研費書類作成・提出、雑務。
☆レガシーメディア
政府、夏期電力１５％抑制－大口には制限令（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820110516caaj.html
東日本大震災 エネ庁 小口需要家の節電を支援事業（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/13-1898.html
☆Weblog
第1183回 IMFのストロスカーン氏逮捕（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63366271.html
☆論文・総説
Polymers for Green C–C Couplings (Eur. J. Inorg. Chem.)
http://onlinelibrary.wiley.com/doi/10.1002/ejic.201100162/abstract
DFT計算16ジョブ計算・77ジョブ解析、科研費書類作成・提出、雑務。
☆レガシーメディア
政府、夏期電力１５％抑制－大口には制限令（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820110516caaj.html
東日本大震災 エネ庁 小口需要家の節電を支援事業（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/13-1898.html
☆Weblog
第1183回 IMFのストロスカーン氏逮捕（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63366271.html
☆論文・総説
Polymers for Green C–C Couplings (Eur. J. Inorg. Chem.)
http://onlinelibrary.wiley.com/doi/10.1002/ejic.201100162/abstract
2011/05/12
[GAMESS] hexafluorobenzene (ヘキサフルオロベンゼン)
GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of hexafluorobenzene (ヘキサフルオロベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -5.8544015938 3.5746536193 0.2919160115
C 6.0 -6.7678875798 2.8764868713 1.0731507762
C 6.0 -7.1416619488 1.5860453370 0.7188953736
C 6.0 -5.3151126702 2.9820846986 -0.8431932579
C 6.0 -5.6890800135 1.6910476198 -1.1975841434
C 6.0 -6.6021433061 0.9931750063 -0.4167302765
F 9.0 -7.2878767683 3.4481416292 2.1678335306
F 9.0 -5.1688751159 1.1196932351 -2.2923604888
F 9.0 -4.4345240995 3.6549635727 -1.5963904705
F 9.0 -8.0222454590 0.9128529263 1.4718753699
F 9.0 -6.9627426883 -0.2513586258 -0.7582158183
F 9.0 -5.4940229813 4.8192004148 0.6337123607
$END
to here -----
Results of geometrical optimization...
two HOMOs (-7.24 eV):
two LUMOs (-0.71 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of hexafluorobenzene (ヘキサフルオロベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -5.8544015938 3.5746536193 0.2919160115
C 6.0 -6.7678875798 2.8764868713 1.0731507762
C 6.0 -7.1416619488 1.5860453370 0.7188953736
C 6.0 -5.3151126702 2.9820846986 -0.8431932579
C 6.0 -5.6890800135 1.6910476198 -1.1975841434
C 6.0 -6.6021433061 0.9931750063 -0.4167302765
F 9.0 -7.2878767683 3.4481416292 2.1678335306
F 9.0 -5.1688751159 1.1196932351 -2.2923604888
F 9.0 -4.4345240995 3.6549635727 -1.5963904705
F 9.0 -8.0222454590 0.9128529263 1.4718753699
F 9.0 -6.9627426883 -0.2513586258 -0.7582158183
F 9.0 -5.4940229813 4.8192004148 0.6337123607
$END
to here -----
Results of geometrical optimization...
two HOMOs (-7.24 eV):
two LUMOs (-0.71 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
2011/05/11
第186回 事務方と現場のギャップ
☆Done
DFT計算15ジョブ投入・15ジョブ計算、学内説明会、研究室ゼミ、雑務。
☆レガシーメディア
産総研、ＣＮＴ分散液から半導体型単層ＣＮＴを電気的特性別に分離する技術確立（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110511eaam.html
東日本大震災 企業動向（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/11-1849.html
http://www.kagakukogyonippo.com/headline/2011/05/11-1862.html
☆Weblog
Transition Metal-Free Cross-Coupling (1)（とある化学の超ガテン系）
http://researcher-station.blogspot.com/2011/05/transition-metal-free-cross-coupling-1.html
第1179回 ギリシャ問題（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63334272.html
☆論文・総説
Polymerization of Various Alkyl Diazoacetates Initiated with (N-Heterocyclic Carbene)Pd/Borate Systems (Macromolecules)
http://pubs.acs.org/doi/abs/10.1021/ma200064b
DFT計算15ジョブ投入・15ジョブ計算、学内説明会、研究室ゼミ、雑務。
☆レガシーメディア
産総研、ＣＮＴ分散液から半導体型単層ＣＮＴを電気的特性別に分離する技術確立（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110511eaam.html
東日本大震災 企業動向（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/11-1849.html
http://www.kagakukogyonippo.com/headline/2011/05/11-1862.html
☆Weblog
Transition Metal-Free Cross-Coupling (1)（とある化学の超ガテン系）
http://researcher-station.blogspot.com/2011/05/transition-metal-free-cross-coupling-1.html
第1179回 ギリシャ問題（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63334272.html
☆論文・総説
Polymerization of Various Alkyl Diazoacetates Initiated with (N-Heterocyclic Carbene)Pd/Borate Systems (Macromolecules)
http://pubs.acs.org/doi/abs/10.1021/ma200064b
[GAMESS] 1,2-difulorobenzene (1,2-ジフルオロベンゼン)
GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,2-difulorobenzene (1,2-ジフルオロベンゼン was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -5.9393632833 3.6823782906 0.2549037035
C 6.0 -7.2167987947 3.2444640280 -0.0826797978
C 6.0 -7.4036222684 1.9247446682 -0.4987465043
C 6.0 -4.8555197900 2.8155748881 0.1796903530
C 6.0 -5.0355811838 1.4994119496 -0.2342277314
C 6.0 -6.3138656214 1.0520299304 -0.5747154641
H 1.0 -6.4615822655 0.0248173529 -0.8989416027
H 1.0 -8.3993479607 1.5749868929 -0.7643411614
H 1.0 -4.1805202482 0.8319282284 -0.2887897401
F 9.0 -5.7640506553 4.9502963848 0.6539532766
F 9.0 -3.6272616290 3.2400422893 0.5052741855
H 1.0 -8.0540650080 3.9314108123 -0.0195128625
$END
to here -----
Results of geometrical optimization...
HOMO (-6.61 eV):
LUMO (0.03 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,2-difulorobenzene (1,2-ジフルオロベンゼン was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -5.9393632833 3.6823782906 0.2549037035
C 6.0 -7.2167987947 3.2444640280 -0.0826797978
C 6.0 -7.4036222684 1.9247446682 -0.4987465043
C 6.0 -4.8555197900 2.8155748881 0.1796903530
C 6.0 -5.0355811838 1.4994119496 -0.2342277314
C 6.0 -6.3138656214 1.0520299304 -0.5747154641
H 1.0 -6.4615822655 0.0248173529 -0.8989416027
H 1.0 -8.3993479607 1.5749868929 -0.7643411614
H 1.0 -4.1805202482 0.8319282284 -0.2887897401
F 9.0 -5.7640506553 4.9502963848 0.6539532766
F 9.0 -3.6272616290 3.2400422893 0.5052741855
H 1.0 -8.0540650080 3.9314108123 -0.0195128625
$END
to here -----
Results of geometrical optimization...
HOMO (-6.61 eV):
LUMO (0.03 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
2011/05/10
[GAMESS] pentafluorobenzene (ペンタフルオロベンゼン)
GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of pentafluorobenzene (ペンタフルオロベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -5.8460889212 3.6041628950 0.3003379304
C 6.0 -6.7590765049 2.8947081297 1.0733198970
C 6.0 -7.1364027906 1.6014043807 0.7220032291
C 6.0 -5.3134507155 2.9991687987 -0.8340079630
C 6.0 -5.6850560553 1.7069400549 -1.1924289717
C 6.0 -6.5979543593 1.0084457324 -0.4122177742
F 9.0 -7.2758719986 3.4707663449 2.1665876455
F 9.0 -5.1630449788 1.1383545716 -2.2878187408
F 9.0 -4.4336677585 3.6767956653 -1.5829186636
F 9.0 -8.0172830537 0.9314662846 1.4775718603
F 9.0 -6.9584452144 -0.2365507218 -0.7541621867
H 1.0 -5.5542318739 4.6113241685 0.5766427047
$END
to here -----
Results of geometrical optimization...
HOMO (-6.97 eV):
LUMO (-0.73 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of pentafluorobenzene (ペンタフルオロベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -5.8460889212 3.6041628950 0.3003379304
C 6.0 -6.7590765049 2.8947081297 1.0733198970
C 6.0 -7.1364027906 1.6014043807 0.7220032291
C 6.0 -5.3134507155 2.9991687987 -0.8340079630
C 6.0 -5.6850560553 1.7069400549 -1.1924289717
C 6.0 -6.5979543593 1.0084457324 -0.4122177742
F 9.0 -7.2758719986 3.4707663449 2.1665876455
F 9.0 -5.1630449788 1.1383545716 -2.2878187408
F 9.0 -4.4336677585 3.6767956653 -1.5829186636
F 9.0 -8.0172830537 0.9314662846 1.4775718603
F 9.0 -6.9584452144 -0.2365507218 -0.7541621867
H 1.0 -5.5542318739 4.6113241685 0.5766427047
$END
to here -----
Results of geometrical optimization...
HOMO (-6.97 eV):
LUMO (-0.73 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
第185回 暑いので半袖
☆Done
DFT計算28ジョブ投入・28ジョブ計算、絶無。
☆レガシーメディア
神戸大、曲げ自在の赤外センサー開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110510eaai.html
中国金融引き締めジワリ 合繊原料・鉄鉱石、在庫過多へ ＳＢＲ輸入量も２割減（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/10-1835.html
☆Weblog
第1178回 ギリシャクライシス タイムリミット（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63327202.html
若手研究者（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/05/post-a999.html
☆論文・総説
Optoelectronic Properties and Charge Transfer in Donor–Acceptor All-Conjugated Diblock Copolymers (J. Phys. Chem. C)
http://pubs.acs.org/doi/abs/10.1021/jp201344p
Ab Initio Study of Phosphorescent Emitters Based on Rare-Earth Complexes with Organic Ligands for Organic Electroluminescent Devices (J. Phys. Chem. A)
http://pubs.acs.org/doi/abs/10.1021/jp111303a
DFT計算28ジョブ投入・28ジョブ計算、絶無。
☆レガシーメディア
神戸大、曲げ自在の赤外センサー開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110510eaai.html
中国金融引き締めジワリ 合繊原料・鉄鉱石、在庫過多へ ＳＢＲ輸入量も２割減（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/10-1835.html
☆Weblog
第1178回 ギリシャクライシス タイムリミット（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63327202.html
若手研究者（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/05/post-a999.html
☆論文・総説
Optoelectronic Properties and Charge Transfer in Donor–Acceptor All-Conjugated Diblock Copolymers (J. Phys. Chem. C)
http://pubs.acs.org/doi/abs/10.1021/jp201344p
Ab Initio Study of Phosphorescent Emitters Based on Rare-Earth Complexes with Organic Ligands for Organic Electroluminescent Devices (J. Phys. Chem. A)
http://pubs.acs.org/doi/abs/10.1021/jp111303a
2011/05/09
[GAMESS] 1,3-dimethoxybenzene (1,3-ジメトキシベンゼン)
GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,3-dimethoxybenzene (1,3-ジメトキシベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -5.8935036251 3.9313045773 0.3284032184
C 6.0 -7.1874625305 3.5120333838 0.0014383422
C 6.0 -7.4028449219 2.1933000064 -0.4075452093
C 6.0 -4.8223101857 3.0347306813 0.2454569306
C 6.0 -5.0534246850 1.7199926642 -0.1661814330
C 6.0 -6.3401944979 1.2968113827 -0.4925025831
O 8.0 -8.3178256314 4.2836619064 0.0393652437
H 1.0 -6.5136761608 0.2728833237 -0.8115392466
O 8.0 -3.5137996848 3.3146629601 0.5351895500
H 1.0 -8.4074714608 1.8649237098 -0.6616991805
H 1.0 -4.2230145066 1.0215467277 -0.2319988618
C 6.0 -3.2146767026 4.6340843913 0.9711284387
H 1.0 -3.4510048734 5.3693932479 0.1948764986
H 1.0 -2.1386170780 4.6870939345 1.1626942409
H 1.0 -3.7312636963 4.8670703881 1.9081541508
H 1.0 -5.7206073889 4.9503291480 0.6458695107
C 6.0 -8.1634633353 5.6391967982 0.4383060368
H 1.0 -9.1507894518 6.1103784427 0.4106072749
H 1.0 -7.5153461685 6.1839179791 -0.2561637259
H 1.0 -7.7905905676 5.7083927429 1.4655300294
$END
to here -----
Results of geometrical optimization...
HOMO (-5.41 eV):
LUMO (+0.49 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,3-dimethoxybenzene (1,3-ジメトキシベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -5.8935036251 3.9313045773 0.3284032184
C 6.0 -7.1874625305 3.5120333838 0.0014383422
C 6.0 -7.4028449219 2.1933000064 -0.4075452093
C 6.0 -4.8223101857 3.0347306813 0.2454569306
C 6.0 -5.0534246850 1.7199926642 -0.1661814330
C 6.0 -6.3401944979 1.2968113827 -0.4925025831
O 8.0 -8.3178256314 4.2836619064 0.0393652437
H 1.0 -6.5136761608 0.2728833237 -0.8115392466
O 8.0 -3.5137996848 3.3146629601 0.5351895500
H 1.0 -8.4074714608 1.8649237098 -0.6616991805
H 1.0 -4.2230145066 1.0215467277 -0.2319988618
C 6.0 -3.2146767026 4.6340843913 0.9711284387
H 1.0 -3.4510048734 5.3693932479 0.1948764986
H 1.0 -2.1386170780 4.6870939345 1.1626942409
H 1.0 -3.7312636963 4.8670703881 1.9081541508
H 1.0 -5.7206073889 4.9503291480 0.6458695107
C 6.0 -8.1634633353 5.6391967982 0.4383060368
H 1.0 -9.1507894518 6.1103784427 0.4106072749
H 1.0 -7.5153461685 6.1839179791 -0.2561637259
H 1.0 -7.7905905676 5.7083927429 1.4655300294
$END
to here -----
Results of geometrical optimization...
HOMO (-5.41 eV):
LUMO (+0.49 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
第184回 OB来訪
☆Done
DFT計算8ジョブ投入・22ジョブ解析、雑務
☆レガシーメディア
政府、第４期科技計画を８月までに見直し（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520110509abaj.html
住友化学 タッチパネルセンサーに参入（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/09-1740.html
☆Weblog
第1177回 悪化するギリシャ問題（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63318472.html
インテル、３Ｄ入ってる（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2011/05/post-4f3d.html
☆論文・総説
Surface-initiated polymerization of conjugated polymersn (Chem. Commun.)
http://pubs.rsc.org/en/content/articlelanding/2011/cc/c1cc10483g
Mizoroki–Heck-Type Reaction Mediated by Potassium tert-Butoxide (Amgew. Chem. Int. Ed.)
http://onlinelibrary.wiley.com/doi/10.1002/anie.201008220/abstract
DFT計算8ジョブ投入・22ジョブ解析、雑務
☆レガシーメディア
政府、第４期科技計画を８月までに見直し（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520110509abaj.html
住友化学 タッチパネルセンサーに参入（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/09-1740.html
☆Weblog
第1177回 悪化するギリシャ問題（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63318472.html
インテル、３Ｄ入ってる（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2011/05/post-4f3d.html
☆論文・総説
Surface-initiated polymerization of conjugated polymersn (Chem. Commun.)
http://pubs.rsc.org/en/content/articlelanding/2011/cc/c1cc10483g
Mizoroki–Heck-Type Reaction Mediated by Potassium tert-Butoxide (Amgew. Chem. Int. Ed.)
http://onlinelibrary.wiley.com/doi/10.1002/anie.201008220/abstract
2011/05/02
[GAMESS] 1,3-difluorobenzene (1,3-ジフルオロベンゼン)
GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,3-difluorobenzene (1,3-ジフルオロベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -5.8662806169 3.5203620157 0.2717503854
C 6.0 -6.7829379939 2.8307161474 1.0630382161
C 6.0 -7.1617789791 1.5343304697 0.7117263208
C 6.0 -5.3196440300 2.9407093024 -0.8647462298
C 6.0 -5.7032555846 1.6504453713 -1.2054267702
C 6.0 -6.6178789188 0.9419526513 -0.4295620914
H 1.0 -6.8999361765 -0.0654746184 -0.7194498627
H 1.0 -7.8759308548 0.9889519990 1.3227806506
F 9.0 -5.1855178013 1.0760925911 -2.2988395607
F 9.0 -5.5074525470 4.7640725632 0.6151067506
H 1.0 -7.1944857370 3.3087899717 1.9466236378
H 1.0 -4.6078721528 3.4839803801 -1.4739585553
$END
to here -----
Results of geometrical optimization...
HOMO (-6.67 eV):
LUMO (-0.03 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
http://www8.ocn.ne.jp/~ymakioka/
[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html
DFT-geometrical optimization of 1,3-difluorobenzene (1,3-ジフルオロベンゼン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.
Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -5.8662806169 3.5203620157 0.2717503854
C 6.0 -6.7829379939 2.8307161474 1.0630382161
C 6.0 -7.1617789791 1.5343304697 0.7117263208
C 6.0 -5.3196440300 2.9407093024 -0.8647462298
C 6.0 -5.7032555846 1.6504453713 -1.2054267702
C 6.0 -6.6178789188 0.9419526513 -0.4295620914
H 1.0 -6.8999361765 -0.0654746184 -0.7194498627
H 1.0 -7.8759308548 0.9889519990 1.3227806506
F 9.0 -5.1855178013 1.0760925911 -2.2988395607
F 9.0 -5.5074525470 4.7640725632 0.6151067506
H 1.0 -7.1944857370 3.3087899717 1.9466236378
H 1.0 -4.6078721528 3.4839803801 -1.4739585553
$END
to here -----
Results of geometrical optimization...
HOMO (-6.67 eV):
LUMO (-0.03 eV):
Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
第183回 科研費採択よかったよかった
☆Done
DFT計算14ジョブ投入・17ジョブ解析、雑務。
☆レガシーメディア
ＥＵの化学物質規制「ＲＥＡＣＨ」、届け出制度が来月スタート（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0520110502cbac.html
東日本大震災 企業動向（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/02-1502.html
☆Weblog
人民元上昇（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2011/05/post-db38.html
☆論文・総説
With a Little Help from My Friends: Forty Years of Fruitful Chemical Collaborations (J. Org. Chem.)
http://pubs.acs.org/doi/abs/10.1021/jo200213x
Artificial photosynthesis: semiconductor photocatalytic fixation of CO2 to afford higher organic compounds (Dalton Trans.)
http://pubs.rsc.org/en/content/articlelanding/2011/dt/c0dt01777a
Symmetrical and unsymmetrical pincer complexes with group 10 metals: synthesis via aryl C–H activation and some catalytic applications (Dalton Trans.)
http://pubs.rsc.org/en/content/articlelanding/2011/dt/c0dt01439g
DFT計算14ジョブ投入・17ジョブ解析、雑務。
☆レガシーメディア
ＥＵの化学物質規制「ＲＥＡＣＨ」、届け出制度が来月スタート（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0520110502cbac.html
東日本大震災 企業動向（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/05/02-1502.html
☆Weblog
人民元上昇（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2011/05/post-db38.html
☆論文・総説
With a Little Help from My Friends: Forty Years of Fruitful Chemical Collaborations (J. Org. Chem.)
http://pubs.acs.org/doi/abs/10.1021/jo200213x
Artificial photosynthesis: semiconductor photocatalytic fixation of CO2 to afford higher organic compounds (Dalton Trans.)
http://pubs.rsc.org/en/content/articlelanding/2011/dt/c0dt01777a
Symmetrical and unsymmetrical pincer complexes with group 10 metals: synthesis via aryl C–H activation and some catalytic applications (Dalton Trans.)
http://pubs.rsc.org/en/content/articlelanding/2011/dt/c0dt01439g