最近アルコールがだめになってきた気ががが
☆Done
修士課程中間発表参加、懇親会、その他雑務。
☆レガシーメディア
経産省、つくばに次世代化学材料の研究拠点（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/30/01401_4142.html
物材機構、溶液プロセスで最高の速度性能持つ有機トランジスタ開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101130eaay.html
双日マリン、バラスト水処理装置を本格展開（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1120101130agaz.html
インタビュー／山形大学・城戸淳二教授「有機ＥＬで世界一目指す（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1420101130ecac.htmlml
☆Weblog
公取委、建設・電販向け電線カルテルで排除措置命令及び課徴金納付命令（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/post-92f7.html
11月第4週の科学・技術関連ニュース 11大学の学長が首相に提言など（科学政策ニュースクリップ）
http://d.hatena.ne.jp/scicom/20101129/p1
☆論文・総説
Adsorption of Thiophene-Conjugated Sensitizers on TiO2 Anatase (101)
http://pubs.acs.org/doi/abs/10.1021/jp104142p
Triplet Excitation Energy Transfer through Fluorene π Stack
http://pubs.acs.org/doi/abs/10.1021/jp108407s
Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study
http://pubs.acs.org/doi/abs/10.1021/jp1019872
Fluoride-Promoted Cross-Coupling of Chloro(mono-, di-, or triphenyl)germanes with Aryl Halides in “Moist” Toluene. Multiple Transfer of the Phenyl Group from Organogermane Substrates and Comparison of the Coupling Efficiencies of Chloro(phenyl)germanes with their Corresponding Stannane and Silane Counterparts
http://pubs.acs.org/doi/abs/10.1021/jo101848f
Solid-State 15N CPMAS NMR and Computational Analysis of Ligand Hapticity in Rhodium(η-diene) Poly(pyrazolyl)borate Complexes
http://pubs.acs.org/doi/abs/10.1021/ic101830e
Exploring the Emissive Properties of New Azacrown Compounds Bearing Aryl, Furyl, or Thienyl Moieties: A Special Case of Chelation Enhancement of Fluorescence upon Interaction with Ca2+, Cu2+, or Ni2+
http://pubs.acs.org/doi/abs/10.1021/ic101095y
2010/11/30
[GAMESS] 1-azacyclohex-2-ene (1-アザシヘキス-2-エン)
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-azacyclohex-2-ene (1-アザシヘキス-2-エン) 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
N 7.0 -1.0175158821 2.5264288290 -2.2617630398
C 6.0 -2.4002691449 2.8504299338 -2.5893716868
C 6.0 -0.6749942415 1.2481916972 -1.8958295479
H 1.0 -0.5015782894 3.2566626144 -1.7777914792
C 6.0 -1.4755958028 0.1965759950 -2.1010049840
C 6.0 -2.8139655257 0.3541141429 -2.7667605263
C 6.0 -2.9978430255 1.7251784271 -3.4337378096
H 1.0 -2.4328472355 3.7948897617 -3.1422995738
H 1.0 -2.9749068127 2.9830220377 -1.6652892221
H 1.0 -2.5021007078 1.7115592148 -4.4134779667
H 1.0 -4.0614817431 1.9122391642 -3.6186073436
H 1.0 -3.5958435412 0.2015862381 -2.0135556961
H 1.0 -2.9381517953 -0.4290842247 -3.5233878063
H 1.0 0.2960241599 1.1505419687 -1.4177168679
H 1.0 -1.1722594951 -0.7934439862 -1.7771130851
$END
to here -----
Results of geometrical optimization...
HOMO-1 (-7.81 eV):
HOMO (-4.87 eV):
LUMO (+1.55 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-azacyclohex-2-ene (1-アザシヘキス-2-エン) 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
N 7.0 -1.0175158821 2.5264288290 -2.2617630398
C 6.0 -2.4002691449 2.8504299338 -2.5893716868
C 6.0 -0.6749942415 1.2481916972 -1.8958295479
H 1.0 -0.5015782894 3.2566626144 -1.7777914792
C 6.0 -1.4755958028 0.1965759950 -2.1010049840
C 6.0 -2.8139655257 0.3541141429 -2.7667605263
C 6.0 -2.9978430255 1.7251784271 -3.4337378096
H 1.0 -2.4328472355 3.7948897617 -3.1422995738
H 1.0 -2.9749068127 2.9830220377 -1.6652892221
H 1.0 -2.5021007078 1.7115592148 -4.4134779667
H 1.0 -4.0614817431 1.9122391642 -3.6186073436
H 1.0 -3.5958435412 0.2015862381 -2.0135556961
H 1.0 -2.9381517953 -0.4290842247 -3.5233878063
H 1.0 0.2960241599 1.1505419687 -1.4177168679
H 1.0 -1.1722594951 -0.7934439862 -1.7771130851
$END
to here -----
Results of geometrical optimization...
HOMO-1 (-7.81 eV):
HOMO (-4.87 eV):
LUMO (+1.55 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/
2010/11/29
第96回 しょっつる鍋
ハタハタの卵がでかかったなぁ
☆Done
研究室ゼミ（中間発表・学会発表練習）、その他雑務。
☆レガシーメディア
ＪＳＴ、ナノ構造採用し親水性に優れたポリマーブラシ開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101129aaal.html
化学大手、農業・飼料事業を拡大－新技術開発を急ぐ（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101129cbaf.html
☆Weblog
第1041回 アイルランド救済合意 今週の予定（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62265916.html
中国、知的財産権保護に特別プロジェクト活動（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/post-7d19.html
☆論文・総説
Organocatalysis in Cross-Coupling: DMEDA-Catalyzed Direct C−H Arylation of Unactivated Benzene
http://pubs.acs.org/doi/abs/10.1021/ja103050x
Integrated Palladium-Catalyzed Arylation of Heavier Group 14 Hydrides
http://onlinelibrary.wiley.com/doi/10.1002/chem.201001437/abstract
Synthesis and Properties of Terthiophene and Bithiophene Derivatives Functionalized by BF2 Chelation: A New Type of Electron Acceptor Based on Quadrupolar Structures
http://onlinelibrary.wiley.com/doi/10.1002/chem.201001185/abstract
☆Done
研究室ゼミ（中間発表・学会発表練習）、その他雑務。
☆レガシーメディア
ＪＳＴ、ナノ構造採用し親水性に優れたポリマーブラシ開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101129aaal.html
化学大手、農業・飼料事業を拡大－新技術開発を急ぐ（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101129cbaf.html
☆Weblog
第1041回 アイルランド救済合意 今週の予定（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62265916.html
中国、知的財産権保護に特別プロジェクト活動（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/post-7d19.html
☆論文・総説
Organocatalysis in Cross-Coupling: DMEDA-Catalyzed Direct C−H Arylation of Unactivated Benzene
http://pubs.acs.org/doi/abs/10.1021/ja103050x
Integrated Palladium-Catalyzed Arylation of Heavier Group 14 Hydrides
http://onlinelibrary.wiley.com/doi/10.1002/chem.201001437/abstract
Synthesis and Properties of Terthiophene and Bithiophene Derivatives Functionalized by BF2 Chelation: A New Type of Electron Acceptor Based on Quadrupolar Structures
http://onlinelibrary.wiley.com/doi/10.1002/chem.201001185/abstract
[GAMESS] 1-azacyclohept-2-ene (1-アザシクロヘプト-2-エン)
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-azacyclohept-2-ene (1-アザシクロヘプト-2-エン) 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
N 7.0 -0.8890202541 2.8939155721 -2.2133145421
C 6.0 -2.2664841771 3.1697569528 -1.8314231185
C 6.0 -0.3031460704 1.6690442312 -1.9950365334
H 1.0 -0.2580283719 3.6681754427 -2.0117098796
C 6.0 -2.3641128109 0.2072732064 -2.1522200984
C 6.0 -3.0108042774 1.0988454356 -3.2144506868
C 6.0 -3.2673462466 2.5506535608 -2.8000036532
H 1.0 -3.3133759978 3.1594880904 -3.7120376695
H 1.0 -4.2634758708 2.6191131434 -2.3445778532
H 1.0 -3.9690000303 0.6564259949 -3.5152175633
H 1.0 -2.3862451352 1.0923916317 -4.1180563581
H 1.0 -2.4184506079 4.2554838434 -1.8147746545
H 1.0 -2.4509917354 2.8188623139 -0.8085037425
C 6.0 -0.9047054224 0.4770265012 -1.9122066845
H 1.0 -2.4465467319 -0.8295171456 -2.5031193643
H 1.0 -2.9134010261 0.2588784850 -1.2053678938
H 1.0 -0.2904294113 -0.3926198674 -1.6906717197
H 1.0 0.7764407590 1.7356141978 -1.8654832778
$END
to here -----
Results of geometrical optimization...
HOMO-1 (-7.84 eV):
HOMO (-4.90 eV):
LUMO (+1.50 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-azacyclohept-2-ene (1-アザシクロヘプト-2-エン) 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
N 7.0 -0.8890202541 2.8939155721 -2.2133145421
C 6.0 -2.2664841771 3.1697569528 -1.8314231185
C 6.0 -0.3031460704 1.6690442312 -1.9950365334
H 1.0 -0.2580283719 3.6681754427 -2.0117098796
C 6.0 -2.3641128109 0.2072732064 -2.1522200984
C 6.0 -3.0108042774 1.0988454356 -3.2144506868
C 6.0 -3.2673462466 2.5506535608 -2.8000036532
H 1.0 -3.3133759978 3.1594880904 -3.7120376695
H 1.0 -4.2634758708 2.6191131434 -2.3445778532
H 1.0 -3.9690000303 0.6564259949 -3.5152175633
H 1.0 -2.3862451352 1.0923916317 -4.1180563581
H 1.0 -2.4184506079 4.2554838434 -1.8147746545
H 1.0 -2.4509917354 2.8188623139 -0.8085037425
C 6.0 -0.9047054224 0.4770265012 -1.9122066845
H 1.0 -2.4465467319 -0.8295171456 -2.5031193643
H 1.0 -2.9134010261 0.2588784850 -1.2053678938
H 1.0 -0.2904294113 -0.3926198674 -1.6906717197
H 1.0 0.7764407590 1.7356141978 -1.8654832778
$END
to here -----
Results of geometrical optimization...
HOMO-1 (-7.84 eV):
HOMO (-4.90 eV):
LUMO (+1.50 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/
2010/11/28
[GAMESS] azacyclooctane (アザシクロオクタン)
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 azacyclooctane (アザシクロオクタン) 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
N 7.0 -0.9326068619 2.8021107290 -2.3577609317
C 6.0 -2.3007627395 3.0434546104 -1.9039314180
C 6.0 -0.2934205570 1.6714413835 -1.6820154251
H 1.0 -0.3784630217 3.6363548602 -2.1589341232
C 6.0 -2.1917461490 -0.0871568414 -1.7360874710
C 6.0 -3.1463105049 1.3606760531 -3.6985784085
C 6.0 -3.3382532799 2.6878446663 -2.9671756617
H 1.0 -3.3381039594 3.4825625644 -3.7254553605
H 1.0 -4.3340948563 2.7091004277 -2.5076095370
H 1.0 -2.4047551265 4.1164524199 -1.6955976587
H 1.0 -2.5264805757 2.5596971187 -0.9482564825
C 6.0 -0.7550980651 0.2738372420 -2.1162566389
H 1.0 -0.0926272885 -0.4417069118 -1.6104752515
H 1.0 -0.5812482094 0.1255725408 -3.1884777414
H 1.0 -0.3736210358 1.7782467303 -0.5927272813
H 1.0 0.7788709361 1.7342377281 -1.9059809157
C 6.0 -3.2349085957 0.1025713433 -2.8392321627
H 1.0 -3.1615172841 -0.7577453991 -3.5181247095
H 1.0 -4.2333887954 0.0401660101 -2.3888751829
H 1.0 -2.4975416177 0.4326696887 -0.8225625745
H 1.0 -2.2117040669 -1.1523912802 -1.4678129669
H 1.0 -2.2067991395 1.3715354270 -4.2623705040
H 1.0 -3.9338202850 1.2915053382 -4.4610920742
$END
to here -----
Results of geometrical optimization...
HOMO (-5.69 eV):
LUMO (+2.10 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 azacyclooctane (アザシクロオクタン) 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
N 7.0 -0.9326068619 2.8021107290 -2.3577609317
C 6.0 -2.3007627395 3.0434546104 -1.9039314180
C 6.0 -0.2934205570 1.6714413835 -1.6820154251
H 1.0 -0.3784630217 3.6363548602 -2.1589341232
C 6.0 -2.1917461490 -0.0871568414 -1.7360874710
C 6.0 -3.1463105049 1.3606760531 -3.6985784085
C 6.0 -3.3382532799 2.6878446663 -2.9671756617
H 1.0 -3.3381039594 3.4825625644 -3.7254553605
H 1.0 -4.3340948563 2.7091004277 -2.5076095370
H 1.0 -2.4047551265 4.1164524199 -1.6955976587
H 1.0 -2.5264805757 2.5596971187 -0.9482564825
C 6.0 -0.7550980651 0.2738372420 -2.1162566389
H 1.0 -0.0926272885 -0.4417069118 -1.6104752515
H 1.0 -0.5812482094 0.1255725408 -3.1884777414
H 1.0 -0.3736210358 1.7782467303 -0.5927272813
H 1.0 0.7788709361 1.7342377281 -1.9059809157
C 6.0 -3.2349085957 0.1025713433 -2.8392321627
H 1.0 -3.1615172841 -0.7577453991 -3.5181247095
H 1.0 -4.2333887954 0.0401660101 -2.3888751829
H 1.0 -2.4975416177 0.4326696887 -0.8225625745
H 1.0 -2.2117040669 -1.1523912802 -1.4678129669
H 1.0 -2.2067991395 1.3715354270 -4.2623705040
H 1.0 -3.9338202850 1.2915053382 -4.4610920742
$END
to here -----
Results of geometrical optimization...
HOMO (-5.69 eV):
LUMO (+2.10 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/
2010/11/27
[GAMESS] tetrahydrofuran (テトラヒドロフラン)
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 tetrahydrofuran (テトラヒドロフラン) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -2.4689134060 4.5617795955 0.1821388103
C 6.0 -2.5536907419 2.2960397346 -0.5541921064
O 8.0 -1.2154513968 4.2486725767 -0.4284578825
C 6.0 -1.1328991382 2.8213795590 -0.4842798568
H 1.0 -0.5304361771 2.5231807280 -1.3481859178
H 1.0 -0.6304773851 2.4710159177 0.4237726977
C 6.0 -3.4294587937 3.5053359617 -0.3094108346
H 1.0 -3.8831553600 3.8238307464 -1.2544477672
H 1.0 -4.2407922107 3.3142381764 0.3995623436
H 1.0 -2.7760906147 5.5747015007 -0.0989019692
H 1.0 -2.3460982355 4.5196855755 1.2690101937
H 1.0 -2.7159102619 1.5097934586 0.1903458590
H 1.0 -2.7644753575 1.8555112836 -1.5348685281
$END
to here -----
Results of geometrical optimization...
HOMO (-6.59 eV):
LUMO (+2.97 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 tetrahydrofuran (テトラヒドロフラン) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -2.4689134060 4.5617795955 0.1821388103
C 6.0 -2.5536907419 2.2960397346 -0.5541921064
O 8.0 -1.2154513968 4.2486725767 -0.4284578825
C 6.0 -1.1328991382 2.8213795590 -0.4842798568
H 1.0 -0.5304361771 2.5231807280 -1.3481859178
H 1.0 -0.6304773851 2.4710159177 0.4237726977
C 6.0 -3.4294587937 3.5053359617 -0.3094108346
H 1.0 -3.8831553600 3.8238307464 -1.2544477672
H 1.0 -4.2407922107 3.3142381764 0.3995623436
H 1.0 -2.7760906147 5.5747015007 -0.0989019692
H 1.0 -2.3460982355 4.5196855755 1.2690101937
H 1.0 -2.7159102619 1.5097934586 0.1903458590
H 1.0 -2.7644753575 1.8555112836 -1.5348685281
$END
to here -----
Results of geometrical optimization...
HOMO (-6.59 eV):
LUMO (+2.97 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/
2010/11/26
[GAMESS] isopropylamine (イソプロピルアミン)
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 isopropylamine (イソプロピルアミン) 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 -6.0901575731 4.1758933943 -0.0183529121
N 7.0 -4.7233202664 3.6600067599 0.0220592716
H 1.0 -6.0587677111 5.2663240902 0.0882238615
C 6.0 -6.8917197976 3.5889036195 1.1389226845
C 6.0 -6.7285837422 3.8284126805 -1.3590623207
H 1.0 -4.2782961672 3.9333169401 0.8965921117
H 1.0 -4.1738198539 4.0838735061 -0.7251383028
H 1.0 -6.9432171458 2.4957540928 1.0800572281
H 1.0 -7.9171892723 3.9739727367 1.1325158560
H 1.0 -6.4436785889 3.8548360325 2.1027445125
H 1.0 -6.1627926730 4.2656473022 -2.1893053173
H 1.0 -7.7506009770 4.2187733486 -1.4125556995
H 1.0 -6.7744793376 2.7445495905 -1.5149312935
$END
to here -----
Results of geometrical optimization...
HOMO (-6.15 eV):
LUMO (+2.15 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 isopropylamine (イソプロピルアミン) 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 -6.0901575731 4.1758933943 -0.0183529121
N 7.0 -4.7233202664 3.6600067599 0.0220592716
H 1.0 -6.0587677111 5.2663240902 0.0882238615
C 6.0 -6.8917197976 3.5889036195 1.1389226845
C 6.0 -6.7285837422 3.8284126805 -1.3590623207
H 1.0 -4.2782961672 3.9333169401 0.8965921117
H 1.0 -4.1738198539 4.0838735061 -0.7251383028
H 1.0 -6.9432171458 2.4957540928 1.0800572281
H 1.0 -7.9171892723 3.9739727367 1.1325158560
H 1.0 -6.4436785889 3.8548360325 2.1027445125
H 1.0 -6.1627926730 4.2656473022 -2.1893053173
H 1.0 -7.7506009770 4.2187733486 -1.4125556995
H 1.0 -6.7744793376 2.7445495905 -1.5149312935
$END
to here -----
Results of geometrical optimization...
HOMO (-6.15 eV):
LUMO (+2.15 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95回 やっぱり室蘭寒いなぁ
きっと昨日は暖かい日だったのだと思う。確かに今朝までは暖かかった。
昼間、会場の外で幟が激しくたなびいていた。もしやと思った。夕方会場を出た瞬間、予感は当たった。寒い。雨も降っていたようで。
明日は雪か？
☆レガシーメディア
室蘭工大など産学官３０機関、廃船解体を効率化（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101126ecaa.html
旭化成、工場排水リサイクルの国内受託を開始（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0520101126caab.html
☆Weblog
第1039回 広がる欧州の損失（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62243580.html
裸眼立体テレビは、今。（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2010/11/post-2036.html
☆論文・総説
Coordination chemistry of Si5Cl10 with organocyanides
http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/C0DT00925C
Transition metal chemistry of cyclodiphosphanes containing phosphine and amide-phosphine functionalities: Formation of a stable dipalladium(II) complex containing a Pd–P σ-bond.
http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/C0DT00614A
昼間、会場の外で幟が激しくたなびいていた。もしやと思った。夕方会場を出た瞬間、予感は当たった。寒い。雨も降っていたようで。
明日は雪か？
☆レガシーメディア
室蘭工大など産学官３０機関、廃船解体を効率化（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101126ecaa.html
旭化成、工場排水リサイクルの国内受託を開始（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0520101126caab.html
☆Weblog
第1039回 広がる欧州の損失（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62243580.html
裸眼立体テレビは、今。（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2010/11/post-2036.html
☆論文・総説
Coordination chemistry of Si5Cl10 with organocyanides
http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/C0DT00925C
Transition metal chemistry of cyclodiphosphanes containing phosphine and amide-phosphine functionalities: Formation of a stable dipalladium(II) complex containing a Pd–P σ-bond.
http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/C0DT00614A
2010/11/25
[GAMESS] tert-butylamine (tert-ブチルアミン)
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 tert-butylamine (tert-ブチルアミン) 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 -6.0986727993 4.0867765358 -0.0282985926
N 7.0 -4.7391507350 3.5377368450 0.0040273993
C 6.0 -6.0357420898 5.6106360434 0.1292737667
C 6.0 -6.9021304212 3.4710345013 1.1219703673
C 6.0 -6.7398509636 3.7224152813 -1.3716974692
H 1.0 -4.2833757566 3.7924594435 0.8807691138
H 1.0 -4.1785621850 3.9549955476 -0.7372011819
H 1.0 -6.9496426559 2.3789283891 1.0375752918
H 1.0 -7.9315782284 3.8470707587 1.1273182665
H 1.0 -6.4578212741 3.7107815574 2.0952373792
H 1.0 -6.1773984780 4.1447924532 -2.2125924180
H 1.0 -7.7648445918 4.1056500404 -1.4342406491
H 1.0 -6.7840658482 2.6360705771 -1.5126316237
H 1.0 -5.4558174175 6.0733130981 -0.6777952959
H 1.0 -5.5701819434 5.8961026751 1.0799009054
H 1.0 -7.0399734454 6.0491155536 0.1081800500
$END
to here -----
Results of geometrical optimization...
HOMO (-6.15 eV):
LUMO (+1.96 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 tert-butylamine (tert-ブチルアミン) 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 -6.0986727993 4.0867765358 -0.0282985926
N 7.0 -4.7391507350 3.5377368450 0.0040273993
C 6.0 -6.0357420898 5.6106360434 0.1292737667
C 6.0 -6.9021304212 3.4710345013 1.1219703673
C 6.0 -6.7398509636 3.7224152813 -1.3716974692
H 1.0 -4.2833757566 3.7924594435 0.8807691138
H 1.0 -4.1785621850 3.9549955476 -0.7372011819
H 1.0 -6.9496426559 2.3789283891 1.0375752918
H 1.0 -7.9315782284 3.8470707587 1.1273182665
H 1.0 -6.4578212741 3.7107815574 2.0952373792
H 1.0 -6.1773984780 4.1447924532 -2.2125924180
H 1.0 -7.7648445918 4.1056500404 -1.4342406491
H 1.0 -6.7840658482 2.6360705771 -1.5126316237
H 1.0 -5.4558174175 6.0733130981 -0.6777952959
H 1.0 -5.5701819434 5.8961026751 1.0799009054
H 1.0 -7.0399734454 6.0491155536 0.1081800500
$END
to here -----
Results of geometrical optimization...
HOMO (-6.15 eV):
LUMO (+1.96 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94回 季節が1ヶ月進んだような
新千歳空港に降りた時の印象が、暮れに広島へ飛行機で帰省した時のとよく似ていた。1ヶ月違うんだなと思った。
☆Done
学会参加。
☆レガシーメディア
双日、レアアースを豪で調達－国内需要の３割確保（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1120101125agau.html
緊張－朝鮮半島／産業界、冷静に対応（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520101125agaq.html
☆Weblog
第1038回 汚染（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62236245.html
☆論文・総説
Photochemical and thermal hydrogen production from water catalyzed by carboxylate-bridged dirhodium(II) complexes
http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/C0DT00741B
Dinuclear platinum(II) 4,6-diphenyl-2,2′-bipyridine complexes tethered by a rigid bridging ligand: synthesis and photophysics in solution and in LB film
http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/C0DT00597E
☆Done
学会参加。
☆レガシーメディア
双日、レアアースを豪で調達－国内需要の３割確保（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1120101125agau.html
緊張－朝鮮半島／産業界、冷静に対応（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520101125agaq.html
☆Weblog
第1038回 汚染（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62236245.html
☆論文・総説
Photochemical and thermal hydrogen production from water catalyzed by carboxylate-bridged dirhodium(II) complexes
http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/C0DT00741B
Dinuclear platinum(II) 4,6-diphenyl-2,2′-bipyridine complexes tethered by a rigid bridging ligand: synthesis and photophysics in solution and in LB film
http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/C0DT00597E
[GAMESS] azacycloheptane (アザシクロヘプタン)
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 xx 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
N 7.0 -0.8293114492 2.8925991389 -2.3621774472
C 6.0 -2.1973264866 3.1722404529 -1.9305762964
C 6.0 -0.2811876371 1.7128633251 -1.6889807075
H 1.0 -0.2477206276 3.6910162772 -2.1021976686
C 6.0 -2.3325808631 0.2091439825 -2.1363648197
C 6.0 -3.0605373332 1.0527688827 -3.1778967120
C 6.0 -3.2602063042 2.5223238502 -2.8115189232
H 1.0 -3.3602270004 3.0946923857 -3.7430671573
H 1.0 -4.2244621406 2.6249729100 -2.2968323635
H 1.0 -4.0498075910 0.6146642901 -3.3616985209
H 1.0 -2.5281130981 0.9895540735 -4.1357502341
H 1.0 -2.3535685126 4.2572233627 -1.9801062581
H 1.0 -2.3530860153 2.9082159778 -0.8767279985
C 6.0 -0.8149807160 0.3777136975 -2.2026990879
H 1.0 -0.3542948345 -0.4197972872 -1.6061791660
H 1.0 -0.4730844559 0.2203422022 -3.2341773086
H 1.0 -0.4205266523 1.7854859277 -0.6025755049
H 1.0 0.8035619301 1.7155881956 -1.8493845187
H 1.0 -2.5558926012 -0.8449772005 -2.3428730008
H 1.0 -2.7080697008 0.4150854131 -1.1270983537
$END
to here -----
Results of geometrical optimization...
HOMO (-5.77 eV):
LUMO (+2.12 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 xx 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
N 7.0 -0.8293114492 2.8925991389 -2.3621774472
C 6.0 -2.1973264866 3.1722404529 -1.9305762964
C 6.0 -0.2811876371 1.7128633251 -1.6889807075
H 1.0 -0.2477206276 3.6910162772 -2.1021976686
C 6.0 -2.3325808631 0.2091439825 -2.1363648197
C 6.0 -3.0605373332 1.0527688827 -3.1778967120
C 6.0 -3.2602063042 2.5223238502 -2.8115189232
H 1.0 -3.3602270004 3.0946923857 -3.7430671573
H 1.0 -4.2244621406 2.6249729100 -2.2968323635
H 1.0 -4.0498075910 0.6146642901 -3.3616985209
H 1.0 -2.5281130981 0.9895540735 -4.1357502341
H 1.0 -2.3535685126 4.2572233627 -1.9801062581
H 1.0 -2.3530860153 2.9082159778 -0.8767279985
C 6.0 -0.8149807160 0.3777136975 -2.2026990879
H 1.0 -0.3542948345 -0.4197972872 -1.6061791660
H 1.0 -0.4730844559 0.2203422022 -3.2341773086
H 1.0 -0.4205266523 1.7854859277 -0.6025755049
H 1.0 0.8035619301 1.7155881956 -1.8493845187
H 1.0 -2.5558926012 -0.8449772005 -2.3428730008
H 1.0 -2.7080697008 0.4150854131 -1.1270983537
$END
to here -----
Results of geometrical optimization...
HOMO (-5.77 eV):
LUMO (+2.12 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/
2010/11/24
[GAMESS] tetrahydropyran (テトラヒドロピラン)
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 tetrahydropyran (テトラヒドロピラン) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -2.4348333613 4.5885313209 0.4631032408
C 6.0 -2.2205855493 2.1243533393 -1.0011417357
O 8.0 -1.2963639783 4.2696836948 -0.3369296196
C 6.0 -1.0438937486 2.8653050767 -0.3795946522
H 1.0 -0.1435692988 2.7058344542 -0.9804789358
H 1.0 -0.8345968413 2.5017363706 0.6338603698
C 6.0 -3.6931403140 3.9459619785 -0.1062158789
H 1.0 -2.5432967872 5.6772650720 0.4704755385
H 1.0 -2.2556481744 4.2665107780 1.4961526396
C 6.0 -3.5120995669 2.4390683156 -0.2540517409
H 1.0 -4.3686000975 2.0058257671 -0.7814758180
H 1.0 -3.4783566577 1.9774533340 0.7409109462
H 1.0 -2.0344895023 1.0455718703 -1.0032712394
H 1.0 -2.3342572721 2.4438549994 -2.0448153563
H 1.0 -3.8958090924 4.3718507961 -1.0970541716
H 1.0 -4.5556161398 4.1655398395 0.5312560230
$END
to here -----
Results of geometrical optimization...
HOMO (-6.50 eV):
LUMO (+2.53 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 tetrahydropyran (テトラヒドロピラン) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -2.4348333613 4.5885313209 0.4631032408
C 6.0 -2.2205855493 2.1243533393 -1.0011417357
O 8.0 -1.2963639783 4.2696836948 -0.3369296196
C 6.0 -1.0438937486 2.8653050767 -0.3795946522
H 1.0 -0.1435692988 2.7058344542 -0.9804789358
H 1.0 -0.8345968413 2.5017363706 0.6338603698
C 6.0 -3.6931403140 3.9459619785 -0.1062158789
H 1.0 -2.5432967872 5.6772650720 0.4704755385
H 1.0 -2.2556481744 4.2665107780 1.4961526396
C 6.0 -3.5120995669 2.4390683156 -0.2540517409
H 1.0 -4.3686000975 2.0058257671 -0.7814758180
H 1.0 -3.4783566577 1.9774533340 0.7409109462
H 1.0 -2.0344895023 1.0455718703 -1.0032712394
H 1.0 -2.3342572721 2.4438549994 -2.0448153563
H 1.0 -3.8958090924 4.3718507961 -1.0970541716
H 1.0 -4.5556161398 4.1655398395 0.5312560230
$END
to here -----
Results of geometrical optimization...
HOMO (-6.50 eV):
LUMO (+2.53 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93回 おでんとカレー
明日室蘭に出張。朝４時起きの予定。
☆Done
研究室ゼミ（検討会・中間発表練習）、その他雑務。
☆レガシーメディア
ＬＥＤ電球の購入者、「安く、もっと明るく」要望－東電調べ（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101124cbad.html
経産省、「クールジャパン」の産業化急ぐ（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520101124abam.html
☆Weblog
積水化学、米国Genzyme Corporation の検査薬事業を買収（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/genzyme-corpora.html
Beaujolais Nouveauの季節（企業の研究員というお仕事）
http://ameblo.jp/researcher/entry-10715597707.html
第1037回 次の獲物 朝鮮半島緊張（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62228143.html
☆論文・総説
Mechanistic studies of the phosphine-catalyzed homodimerization of ketoketenes
http://dx.doi.org/10.1016/j.tetlet.2010.10.026
Substituent effects in substrates on activation parameters in the bimolecular nucleophilic reactions in solution
http://pubs.rsc.org/en/Content/ArticleLanding/2010/NJ/C0NJ00419G
New linker systems for superior immobilized catalysts
http://pubs.rsc.org/en/Content/ArticleLanding/2010/NJ/C0NJ00482K
☆Done
研究室ゼミ（検討会・中間発表練習）、その他雑務。
☆レガシーメディア
ＬＥＤ電球の購入者、「安く、もっと明るく」要望－東電調べ（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101124cbad.html
経産省、「クールジャパン」の産業化急ぐ（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520101124abam.html
☆Weblog
積水化学、米国Genzyme Corporation の検査薬事業を買収（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/genzyme-corpora.html
Beaujolais Nouveauの季節（企業の研究員というお仕事）
http://ameblo.jp/researcher/entry-10715597707.html
第1037回 次の獲物 朝鮮半島緊張（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62228143.html
☆論文・総説
Mechanistic studies of the phosphine-catalyzed homodimerization of ketoketenes
http://dx.doi.org/10.1016/j.tetlet.2010.10.026
Substituent effects in substrates on activation parameters in the bimolecular nucleophilic reactions in solution
http://pubs.rsc.org/en/Content/ArticleLanding/2010/NJ/C0NJ00419G
New linker systems for superior immobilized catalysts
http://pubs.rsc.org/en/Content/ArticleLanding/2010/NJ/C0NJ00482K
2010/11/23
第92回 自宅でTDDFT
自宅マシンでTDDFT。GAMESSもOfficeもChemDrawも最新版。CPUも最速。ラップトップなので時々サボるようだが（笑
☆レガシーメディア
京大・九大など、水素吸蔵ナノ合金開発－ロジウムと銀“結合”（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101123aaaq.html
物材機構、近接場光源を大面積化－１平方ｃｍ基板上に作成（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101123eaak.html
九大、起業家育成組織を来月１日設立（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1420101123eaag.html
☆Weblog
第1036回 アイルランド救済市場の反応（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62219955.html
Has a cyclobutadiene species been isolated? (Computational Organic Chemistry)
http://comporgchem.com/blog/?p=1324
☆論文・総説
Pd(OAc)2-Catalyzed Oxidative C−H/C−H Cross-Coupling of Electron-Deficient Polyfluoroarenes with Simple Arenes
http://pubs.acs.org/doi/abs/10.1021/ja109383e
Coordination-Driven Self Assembly of a Brilliantly Fluorescent Rhomboid Cavitand Composed of Bodipy-Dye Subunits
http://pubs.acs.org/doi/abs/10.1021/ja1064679
Carbene-Stabilized Phosphorus(III)-Centered Cations [LPX2]+ and [L2PX]2+ (L = NHC; X = Cl, CN, N3)
http://pubs.acs.org/doi/abs/10.1021/ja106172d
☆レガシーメディア
京大・九大など、水素吸蔵ナノ合金開発－ロジウムと銀“結合”（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101123aaaq.html
物材機構、近接場光源を大面積化－１平方ｃｍ基板上に作成（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101123eaak.html
九大、起業家育成組織を来月１日設立（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1420101123eaag.html
☆Weblog
第1036回 アイルランド救済市場の反応（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62219955.html
Has a cyclobutadiene species been isolated? (Computational Organic Chemistry)
http://comporgchem.com/blog/?p=1324
☆論文・総説
Pd(OAc)2-Catalyzed Oxidative C−H/C−H Cross-Coupling of Electron-Deficient Polyfluoroarenes with Simple Arenes
http://pubs.acs.org/doi/abs/10.1021/ja109383e
Coordination-Driven Self Assembly of a Brilliantly Fluorescent Rhomboid Cavitand Composed of Bodipy-Dye Subunits
http://pubs.acs.org/doi/abs/10.1021/ja1064679
Carbene-Stabilized Phosphorus(III)-Centered Cations [LPX2]+ and [L2PX]2+ (L = NHC; X = Cl, CN, N3)
http://pubs.acs.org/doi/abs/10.1021/ja106172d
[GAMESS] oxacyclooctane (オキサシクロオクタン)
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 oxacyclooctane (オキサシクロオクタン) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -2.3752425116 4.2827102396 0.6099923057
C 6.0 -1.2678254348 1.6409462711 -0.1744634683
O 8.0 -1.5941958352 4.0684729785 -0.5591028553
C 6.0 -0.6515113334 3.0092325503 -0.4582078558
H 1.0 -0.1129702734 2.9714648430 -1.4112750700
H 1.0 0.0851806660 3.2604876163 0.3139026588
C 6.0 -3.8476837116 4.0401317635 0.2971298625
H 1.0 -2.2454535049 5.3331118530 0.8924289956
H 1.0 -2.0406804310 3.6836644723 1.4641517825
C 6.0 -4.2070234517 2.5997044971 -0.0890921716
H 1.0 -4.1508362651 4.7022170835 -0.5241016982
H 1.0 -4.4438908196 4.3242748848 1.1723084407
C 6.0 -3.5441684243 2.1021315526 -1.3774424955
H 1.0 -5.2938396809 2.5779450160 -0.2442594858
H 1.0 -4.0107185780 1.9190234580 0.7468849351
C 6.0 -2.3319546624 1.1873701113 -1.1739474945
H 1.0 -1.8588034805 1.0196380181 -2.1494186507
H 1.0 -2.6967765708 0.2054705792 -0.8445648673
H 1.0 -0.4607166570 0.8975056103 -0.1694554618
H 1.0 -1.6935241544 1.6180531760 0.8339632348
H 1.0 -3.2833687731 2.9407575109 -2.0332463329
H 1.0 -4.2871155096 1.5203114210 -1.9393177320
$END
to here -----
Results of geometrical optimization...
HOMO (-6.34 eV):
LUMO (+2.39 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 oxacyclooctane (オキサシクロオクタン) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -2.3752425116 4.2827102396 0.6099923057
C 6.0 -1.2678254348 1.6409462711 -0.1744634683
O 8.0 -1.5941958352 4.0684729785 -0.5591028553
C 6.0 -0.6515113334 3.0092325503 -0.4582078558
H 1.0 -0.1129702734 2.9714648430 -1.4112750700
H 1.0 0.0851806660 3.2604876163 0.3139026588
C 6.0 -3.8476837116 4.0401317635 0.2971298625
H 1.0 -2.2454535049 5.3331118530 0.8924289956
H 1.0 -2.0406804310 3.6836644723 1.4641517825
C 6.0 -4.2070234517 2.5997044971 -0.0890921716
H 1.0 -4.1508362651 4.7022170835 -0.5241016982
H 1.0 -4.4438908196 4.3242748848 1.1723084407
C 6.0 -3.5441684243 2.1021315526 -1.3774424955
H 1.0 -5.2938396809 2.5779450160 -0.2442594858
H 1.0 -4.0107185780 1.9190234580 0.7468849351
C 6.0 -2.3319546624 1.1873701113 -1.1739474945
H 1.0 -1.8588034805 1.0196380181 -2.1494186507
H 1.0 -2.6967765708 0.2054705792 -0.8445648673
H 1.0 -0.4607166570 0.8975056103 -0.1694554618
H 1.0 -1.6935241544 1.6180531760 0.8339632348
H 1.0 -3.2833687731 2.9407575109 -2.0332463329
H 1.0 -4.2871155096 1.5203114210 -1.9393177320
$END
to here -----
Results of geometrical optimization...
HOMO (-6.34 eV):
LUMO (+2.39 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/
2010/11/22
第91回 風邪は続く
のど→鼻→のどと順調にやられてます。がんばれはたらけルル。
☆Done
TDDFT6ジョブ投入、モデリング、その他雑務。
☆レガシーメディア
帝人、１２年めどアラミドペーパー事業化へ（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/22/01401_2121.html
三井物産、バイオ燃料で長期契約－豪社から６０億円規模調達（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101122caak.html
大同特殊鋼、１２年初から過給機向け精密鋳造部品を増産（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0420101122bean.html
日産とルノー、１６００ｃｃのディーゼルエンジンを共同開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0420101122bead.html
☆Weblog
第1035回 アイルランド救済要請 今週の予定（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62212655.html
サイエンスアゴラ終了（有機化学美術館・分館）
http://blog.livedoor.jp/route408/archives/51620542.html
☆論文・総説
OSynthesis, Characterization, and Modeling of Naphthyl-Terminated sp Carbon Chains: Dinaphthylpolyynes
http://pubs.acs.org/doi/abs/10.1021/jp104863v
Density functional theory study of relevant properties of lanthanum species and 1-butene activation over lanthanum modified zeolite
http://dx.doi.org/10.1016/j.theochem.2010.08.031
Hydrogen-Bonding-Promoted Oxidative Addition and Regioselective Arylation of Olefins with Aryl Chlorides
http://pubs.acs.org/doi/abs/10.1021/ja1081926
☆Done
TDDFT6ジョブ投入、モデリング、その他雑務。
☆レガシーメディア
帝人、１２年めどアラミドペーパー事業化へ（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/22/01401_2121.html
三井物産、バイオ燃料で長期契約－豪社から６０億円規模調達（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101122caak.html
大同特殊鋼、１２年初から過給機向け精密鋳造部品を増産（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0420101122bean.html
日産とルノー、１６００ｃｃのディーゼルエンジンを共同開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0420101122bead.html
☆Weblog
第1035回 アイルランド救済要請 今週の予定（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62212655.html
サイエンスアゴラ終了（有機化学美術館・分館）
http://blog.livedoor.jp/route408/archives/51620542.html
☆論文・総説
OSynthesis, Characterization, and Modeling of Naphthyl-Terminated sp Carbon Chains: Dinaphthylpolyynes
http://pubs.acs.org/doi/abs/10.1021/jp104863v
Density functional theory study of relevant properties of lanthanum species and 1-butene activation over lanthanum modified zeolite
http://dx.doi.org/10.1016/j.theochem.2010.08.031
Hydrogen-Bonding-Promoted Oxidative Addition and Regioselective Arylation of Olefins with Aryl Chlorides
http://pubs.acs.org/doi/abs/10.1021/ja1081926
[GAMESS] oxacycloheptane (オキサシクロヘプタン)
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 oxacycloheptane (オキサシクロヘプタン) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -2.4309573703 4.6295060343 0.1682110616
C 6.0 -1.6603499085 1.6815775221 -0.9817255375
O 8.0 -1.4607069727 4.1013814646 -0.7307909602
C 6.0 -0.9419594054 2.8446924177 -0.3133799758
H 1.0 0.1148508409 2.8156746560 -0.6021453319
H 1.0 -0.9637818477 2.7433515034 0.7783254510
C 6.0 -3.8120242490 4.0147464751 -0.0196241604
H 1.0 -2.5003244956 5.7039622563 -0.0362150598
H 1.0 -2.0907293507 4.5337680210 1.2061001884
C 6.0 -3.8591722975 2.4906719167 0.0932511498
H 1.0 -4.2001579238 4.3059663325 -1.0035822075
H 1.0 -4.4893580970 4.4478710212 0.7261029193
C 6.0 -3.1800224363 1.7924809305 -1.0819018718
H 1.0 -3.4450476714 2.3044115261 -2.0156317503
H 1.0 -3.5850701361 0.7768315770 -1.1746789734
H 1.0 -1.2718128907 1.5628521337 -2.0012903810
H 1.0 -1.3931228377 0.7600349798 -0.4499600509
H 1.0 -4.9157146425 2.1939846302 0.0959736426
H 1.0 -3.4381788359 2.1554058990 1.0478279012
$END
to here -----
Results of geometrical optimization...
HOMO (-6.48 eV):
LUMO (+2.29 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 oxacycloheptane (オキサシクロヘプタン) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -2.4309573703 4.6295060343 0.1682110616
C 6.0 -1.6603499085 1.6815775221 -0.9817255375
O 8.0 -1.4607069727 4.1013814646 -0.7307909602
C 6.0 -0.9419594054 2.8446924177 -0.3133799758
H 1.0 0.1148508409 2.8156746560 -0.6021453319
H 1.0 -0.9637818477 2.7433515034 0.7783254510
C 6.0 -3.8120242490 4.0147464751 -0.0196241604
H 1.0 -2.5003244956 5.7039622563 -0.0362150598
H 1.0 -2.0907293507 4.5337680210 1.2061001884
C 6.0 -3.8591722975 2.4906719167 0.0932511498
H 1.0 -4.2001579238 4.3059663325 -1.0035822075
H 1.0 -4.4893580970 4.4478710212 0.7261029193
C 6.0 -3.1800224363 1.7924809305 -1.0819018718
H 1.0 -3.4450476714 2.3044115261 -2.0156317503
H 1.0 -3.5850701361 0.7768315770 -1.1746789734
H 1.0 -1.2718128907 1.5628521337 -2.0012903810
H 1.0 -1.3931228377 0.7600349798 -0.4499600509
H 1.0 -4.9157146425 2.1939846302 0.0959736426
H 1.0 -3.4381788359 2.1554058990 1.0478279012
$END
to here -----
Results of geometrical optimization...
HOMO (-6.48 eV):
LUMO (+2.29 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/
2010/11/21
[GAMESS] oxetane (オキセタン)
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 oxetane (オキセタン) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -2.5529592481 4.1700648196 -0.0068808907
C 6.0 -2.5645125570 2.6818092028 -0.3428151339
O 8.0 -1.1494057345 4.2756102892 -0.3465006013
C 6.0 -1.0503244717 2.8348760204 -0.4509588713
H 1.0 -0.6142138085 2.5235712977 -1.4030616920
H 1.0 -0.4751375282 2.4169998886 0.3809372760
H 1.0 -2.9134809480 2.0237468461 0.4549399088
H 1.0 -3.0632226621 2.4335481421 -1.2838745404
H 1.0 -3.1761585417 4.8000259398 -0.6459227929
H 1.0 -2.7243747380 4.4155935433 1.0456608208
$END
to here -----
Results of geometrical optimization...
HOMO (-6.48 eV):
LUMO (+2.48 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 oxetane (オキセタン) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END
$DATA
C1
C 6.0 -2.5529592481 4.1700648196 -0.0068808907
C 6.0 -2.5645125570 2.6818092028 -0.3428151339
O 8.0 -1.1494057345 4.2756102892 -0.3465006013
C 6.0 -1.0503244717 2.8348760204 -0.4509588713
H 1.0 -0.6142138085 2.5235712977 -1.4030616920
H 1.0 -0.4751375282 2.4169998886 0.3809372760
H 1.0 -2.9134809480 2.0237468461 0.4549399088
H 1.0 -3.0632226621 2.4335481421 -1.2838745404
H 1.0 -3.1761585417 4.8000259398 -0.6459227929
H 1.0 -2.7243747380 4.4155935433 1.0456608208
$END
to here -----
Results of geometrical optimization...
HOMO (-6.48 eV):
LUMO (+2.48 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/
2010/11/20
[GAMESS] dimethylamine (ジメチルアミン)
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 dimethylamine (ジメチルアミン) 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 -6.3139431362 4.0328432638 -0.0949931514
N 7.0 -4.9602285129 3.4967701279 -0.1406264321
H 1.0 -6.3129454870 5.1277240744 -0.1037055096
H 1.0 -6.8490414609 3.6818944568 0.7932820180
H 1.0 -6.8715291439 3.6896894269 -0.9720185700
C 6.0 -4.1892593040 3.9307786589 1.0166373520
H 1.0 -4.4998681204 3.8198434047 -0.9907740992
H 1.0 -3.1803874587 3.5101809348 0.9609454318
H 1.0 -4.6418935796 3.5781802590 1.9490119275
H 1.0 -4.0980382742 5.0213060933 1.0523698844
$END
to here -----
Results of geometrical optimization...
HOMO (-6.12 eV):
LUMO (+2.37 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 dimethylamine (ジメチルアミン) 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 -6.3139431362 4.0328432638 -0.0949931514
N 7.0 -4.9602285129 3.4967701279 -0.1406264321
H 1.0 -6.3129454870 5.1277240744 -0.1037055096
H 1.0 -6.8490414609 3.6818944568 0.7932820180
H 1.0 -6.8715291439 3.6896894269 -0.9720185700
C 6.0 -4.1892593040 3.9307786589 1.0166373520
H 1.0 -4.4998681204 3.8198434047 -0.9907740992
H 1.0 -3.1803874587 3.5101809348 0.9609454318
H 1.0 -4.6418935796 3.5781802590 1.9490119275
H 1.0 -4.0980382742 5.0213060933 1.0523698844
$END
to here -----
Results of geometrical optimization...
HOMO (-6.12 eV):
LUMO (+2.37 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/
2010/11/19
第90回 これは風邪ですな
朝から鼻水でまくり。能率悪し。悪寒はないからたぶん風邪。休養に限る。ひどければ病院へ。
☆Done
TDDFT3ジョブ投入、モデリング、その他雑務。
☆レガシーメディア
経産省、国内排出量取引制度の原案提示（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/19/04101_4138.html
三菱レイヨン、光ゾル－ゲル反応でシリカ膜形成技術開発（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/19/01401_2131.html
クラレ、フィルム状ポリマーセンサーを開発（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/19/01201_2131.html
１１月の月例報告、景気「足踏み」据え置き－先行き不透明感増す（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520101119abar.html
帝人ファイバー、通信シートで図書館の書籍管理（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0320101119eaan.html
☆Weblog
中国の消費者物価指数アップ（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/post-ad79.html
研究立国（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2010/11/post-3bd1.html
☆論文・総説
Ordering, Interaction, and Reactivity of the Low-Lying nπ* and ππ* Excited Triplet States of Acetophenone Derivatives
http://onlinelibrary.wiley.com/doi/10.1002/anie.201004571/abstract
Synthesis, characterization, and properties of novel phenylene-silazane-acetylene polymers
http://dx.doi.org/10.1016/j.polymer.2010.09.047
☆Done
TDDFT3ジョブ投入、モデリング、その他雑務。
☆レガシーメディア
経産省、国内排出量取引制度の原案提示（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/19/04101_4138.html
三菱レイヨン、光ゾル－ゲル反応でシリカ膜形成技術開発（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/19/01401_2131.html
クラレ、フィルム状ポリマーセンサーを開発（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/19/01201_2131.html
１１月の月例報告、景気「足踏み」据え置き－先行き不透明感増す（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520101119abar.html
帝人ファイバー、通信シートで図書館の書籍管理（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0320101119eaan.html
☆Weblog
中国の消費者物価指数アップ（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/post-ad79.html
研究立国（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2010/11/post-3bd1.html
☆論文・総説
Ordering, Interaction, and Reactivity of the Low-Lying nπ* and ππ* Excited Triplet States of Acetophenone Derivatives
http://onlinelibrary.wiley.com/doi/10.1002/anie.201004571/abstract
Synthesis, characterization, and properties of novel phenylene-silazane-acetylene polymers
http://dx.doi.org/10.1016/j.polymer.2010.09.047
[GAMESS] triethylamine (トリエチルアミン)
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 triethylamine (トリエチルアミン) 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 -6.4033866859 4.1522368408 0.0224084118
N 7.0 -5.0284316459 3.6122348514 -0.0340710973
H 1.0 -6.3911443938 5.2486846294 0.0623577921
C 6.0 -7.2409736948 3.6090839722 1.1784833932
H 1.0 -6.9467686519 3.8711682055 -0.8856808468
C 6.0 -4.2566463851 4.0078247861 1.1633435598
C 6.0 -4.3421095045 4.0417323387 -1.2708825386
H 1.0 -4.7945281936 3.6994585032 2.0655667598
H 1.0 -4.1448155454 5.0982438046 1.2131020214
C 6.0 -2.8820963384 3.3496975938 1.2673805051
C 6.0 -4.9830868591 3.5188001497 -2.5550758290
H 1.0 -3.3193362999 3.6518729427 -1.2783334377
H 1.0 -4.2690814043 5.1357498332 -1.3173484321
H 1.0 -6.9210886279 4.0120667768 2.1437484442
H 1.0 -7.1961994069 2.5158797852 1.2205759656
H 1.0 -8.2895244953 3.8951802285 1.0423484352
H 1.0 -2.9497690372 2.2662200319 1.1246512484
H 1.0 -2.4599579915 3.5295757888 2.2621044665
H 1.0 -2.1743890024 3.7573884444 0.5399521692
H 1.0 -5.1575069929 2.4391753942 -2.4994084488
H 1.0 -4.3165902807 3.7057067633 -3.4041189152
H 1.0 -5.9309577569 4.0178478719 -2.7751567099
$END
to here -----
Results of geometrical optimization...
HOMO (-5.47 eV):
LUMO (+2.59 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 triethylamine (トリエチルアミン) 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 -6.4033866859 4.1522368408 0.0224084118
N 7.0 -5.0284316459 3.6122348514 -0.0340710973
H 1.0 -6.3911443938 5.2486846294 0.0623577921
C 6.0 -7.2409736948 3.6090839722 1.1784833932
H 1.0 -6.9467686519 3.8711682055 -0.8856808468
C 6.0 -4.2566463851 4.0078247861 1.1633435598
C 6.0 -4.3421095045 4.0417323387 -1.2708825386
H 1.0 -4.7945281936 3.6994585032 2.0655667598
H 1.0 -4.1448155454 5.0982438046 1.2131020214
C 6.0 -2.8820963384 3.3496975938 1.2673805051
C 6.0 -4.9830868591 3.5188001497 -2.5550758290
H 1.0 -3.3193362999 3.6518729427 -1.2783334377
H 1.0 -4.2690814043 5.1357498332 -1.3173484321
H 1.0 -6.9210886279 4.0120667768 2.1437484442
H 1.0 -7.1961994069 2.5158797852 1.2205759656
H 1.0 -8.2895244953 3.8951802285 1.0423484352
H 1.0 -2.9497690372 2.2662200319 1.1246512484
H 1.0 -2.4599579915 3.5295757888 2.2621044665
H 1.0 -2.1743890024 3.7573884444 0.5399521692
H 1.0 -5.1575069929 2.4391753942 -2.4994084488
H 1.0 -4.3165902807 3.7057067633 -3.4041189152
H 1.0 -5.9309577569 4.0178478719 -2.7751567099
$END
to here -----
Results of geometrical optimization...
HOMO (-5.47 eV):
LUMO (+2.59 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/
2010/11/18
第89回 モデリング
アモルファスなもののモデリング。アモルファスだからと適当にやってたら残基をつぶせなくなった。実物もきっとそうだろうからとあきらめる、もとい、あきれ果てる、じゃなくて、ええっと、何だっけな…そうそう、開き直る。
☆Done
TDDFT1ジョブ解析・4ジョブ投入、モデリング、ゼミ（輪読・スペクトル解析）、その他雑務。
☆レガシーメディア
三菱化学、白色ＬＥＤ蛍光体事業の拡大急ぐ（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/18/01401_2121.html
理研など国際チーム、磁気瓶に反水素原子閉じ込めに成功（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101118eaad.html
物材機構、希少金属対策に総力（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101118aaaq.html
ジャフコ、大学発ＶＢに投資－環境分野など、経営も支援（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1220101118daao.html
☆Weblog
第1032回 アイルランド危機 救済に向けての動き（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62181753.html
英国からの視察団（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2010/11/post-0d01.html
☆論文・総説
Tripyrrolidinophosphoric Acid Triamide as an Activator in Samarium Diiodide Reductions
http://pubs.acs.org/doi/abs/10.1021/ol102040s
Intermolecular Michael Reactions: A Computational Investigation
http://pubs.acs.org/doi/abs/10.1021/ol102017v
Reaction of Singlet Oxygen with Thioanisole in Ionic Liquid－Acetonitrile Binary Mixtures
http://pubs.acs.org/doi/abs/10.1021/ol102263w
☆Done
TDDFT1ジョブ解析・4ジョブ投入、モデリング、ゼミ（輪読・スペクトル解析）、その他雑務。
☆レガシーメディア
三菱化学、白色ＬＥＤ蛍光体事業の拡大急ぐ（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/18/01401_2121.html
理研など国際チーム、磁気瓶に反水素原子閉じ込めに成功（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101118eaad.html
物材機構、希少金属対策に総力（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101118aaaq.html
ジャフコ、大学発ＶＢに投資－環境分野など、経営も支援（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1220101118daao.html
☆Weblog
第1032回 アイルランド危機 救済に向けての動き（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62181753.html
英国からの視察団（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2010/11/post-0d01.html
☆論文・総説
Tripyrrolidinophosphoric Acid Triamide as an Activator in Samarium Diiodide Reductions
http://pubs.acs.org/doi/abs/10.1021/ol102040s
Intermolecular Michael Reactions: A Computational Investigation
http://pubs.acs.org/doi/abs/10.1021/ol102017v
Reaction of Singlet Oxygen with Thioanisole in Ionic Liquid－Acetonitrile Binary Mixtures
http://pubs.acs.org/doi/abs/10.1021/ol102263w
[GAMESS] tri-tert-butylamine (tri-tert-ブチルアミン)
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 tri-tert-butylamine (tri-tert-ブチルアミン) 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 -6.5401920282 4.0434769304 0.3207931187
N 7.0 -5.0346889874 4.0029772249 0.1236868461
C 6.0 -7.0369566562 5.0209994757 1.4281570048
C 6.0 -7.0386563274 2.6236902015 0.6859325975
C 6.0 -7.4048580635 4.5225740081 -0.8842844310
C 6.0 -4.0972101383 4.1098483208 1.3102003568
C 6.0 -4.4646519455 3.7818164672 -1.2738945678
H 1.0 -6.9606720747 1.9259658613 -0.1516210384
H 1.0 -8.0951175501 2.6437120121 0.9808234168
H 1.0 -6.4842815805 2.1862665978 1.5195819989
C 6.0 -3.0636691747 2.9491530179 1.3623187971
C 6.0 -4.6767591009 4.0878039785 2.7590581821
C 6.0 -3.3753896165 5.4811044539 1.2388197802
H 1.0 -3.4847759554 2.0238170702 0.9536702683
H 1.0 -2.7521316167 2.6973467853 2.3837159345
H 1.0 -2.1264746736 3.1951801874 0.8585629904
H 1.0 -2.8517753217 5.6636788704 0.3018057840
H 1.0 -2.6295202515 5.5733801628 2.0377912392
H 1.0 -4.0875083123 6.3060380792 1.3591738000
H 1.0 -7.1856642154 5.5656628926 -1.1379569767
H 1.0 -8.4750355761 4.4861866647 -0.6361699782
H 1.0 -7.3299843998 3.9129389580 -1.7804880274
C 6.0 -5.0333931892 2.4929429702 -1.9307894778
C 6.0 -2.9272750025 3.5524710311 -1.4576796611
C 6.0 -4.7442364903 5.0226687622 -2.1661652238
H 1.0 -2.5996838312 2.5841110839 -1.0696238764
H 1.0 -2.3052926525 4.3489634111 -1.0519263937
H 1.0 -2.6658854795 3.5092536692 -2.5251288712
H 1.0 -4.8172399521 1.6157957414 -1.3091170865
H 1.0 -4.5728672909 2.3138493379 -2.9110385343
H 1.0 -6.1026054589 2.5008556857 -2.1219943730
H 1.0 -6.4545688821 5.9478190886 1.4358016380
H 1.0 -7.0581774127 4.5648595568 2.4200723848
H 1.0 -8.0793643247 5.3305486005 1.2738298697
H 1.0 -5.3208391064 3.2256641404 2.9431326035
H 1.0 -5.1853375152 5.0151753884 3.0314987240
H 1.0 -3.8724512178 4.0253448314 3.5059931406
H 1.0 -5.7168020390 4.9935846901 -2.6584794353
H 1.0 -4.0238464719 5.1136121600 -2.9885044501
H 1.0 -4.6665265101 5.9508840315 -1.5886430486
$END
to here -----
Results of geometrical optimization...
HOMO (-4.82 eV):
LUMO (+2.07 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/
[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 tri-tert-butylamine (tri-tert-ブチルアミン) 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 -6.5401920282 4.0434769304 0.3207931187
N 7.0 -5.0346889874 4.0029772249 0.1236868461
C 6.0 -7.0369566562 5.0209994757 1.4281570048
C 6.0 -7.0386563274 2.6236902015 0.6859325975
C 6.0 -7.4048580635 4.5225740081 -0.8842844310
C 6.0 -4.0972101383 4.1098483208 1.3102003568
C 6.0 -4.4646519455 3.7818164672 -1.2738945678
H 1.0 -6.9606720747 1.9259658613 -0.1516210384
H 1.0 -8.0951175501 2.6437120121 0.9808234168
H 1.0 -6.4842815805 2.1862665978 1.5195819989
C 6.0 -3.0636691747 2.9491530179 1.3623187971
C 6.0 -4.6767591009 4.0878039785 2.7590581821
C 6.0 -3.3753896165 5.4811044539 1.2388197802
H 1.0 -3.4847759554 2.0238170702 0.9536702683
H 1.0 -2.7521316167 2.6973467853 2.3837159345
H 1.0 -2.1264746736 3.1951801874 0.8585629904
H 1.0 -2.8517753217 5.6636788704 0.3018057840
H 1.0 -2.6295202515 5.5733801628 2.0377912392
H 1.0 -4.0875083123 6.3060380792 1.3591738000
H 1.0 -7.1856642154 5.5656628926 -1.1379569767
H 1.0 -8.4750355761 4.4861866647 -0.6361699782
H 1.0 -7.3299843998 3.9129389580 -1.7804880274
C 6.0 -5.0333931892 2.4929429702 -1.9307894778
C 6.0 -2.9272750025 3.5524710311 -1.4576796611
C 6.0 -4.7442364903 5.0226687622 -2.1661652238
H 1.0 -2.5996838312 2.5841110839 -1.0696238764
H 1.0 -2.3052926525 4.3489634111 -1.0519263937
H 1.0 -2.6658854795 3.5092536692 -2.5251288712
H 1.0 -4.8172399521 1.6157957414 -1.3091170865
H 1.0 -4.5728672909 2.3138493379 -2.9110385343
H 1.0 -6.1026054589 2.5008556857 -2.1219943730
H 1.0 -6.4545688821 5.9478190886 1.4358016380
H 1.0 -7.0581774127 4.5648595568 2.4200723848
H 1.0 -8.0793643247 5.3305486005 1.2738298697
H 1.0 -5.3208391064 3.2256641404 2.9431326035
H 1.0 -5.1853375152 5.0151753884 3.0314987240
H 1.0 -3.8724512178 4.0253448314 3.5059931406
H 1.0 -5.7168020390 4.9935846901 -2.6584794353
H 1.0 -4.0238464719 5.1136121600 -2.9885044501
H 1.0 -4.6665265101 5.9508840315 -1.5886430486
$END
to here -----
Results of geometrical optimization...
HOMO (-4.82 eV):
LUMO (+2.07 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/
2010/11/17
第88回 防災訓練日
寒かった。シトシト降る雨はこたえる。
☆Done
TDDFT2ジョブ投入、ポスター作成、モデリング、その他雑務。
☆レガシーメディア
三井化学、植物度４０％のバイオポリウレタン開発（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/17/01401_2131.html
大ガス、サトウキビの搾りかすを炭化させた環境改良材を開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0520101117caab.html
芝浦工大、ペットボトルのふたを静電気で選別する技術を開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101117aaam.html
ＪＡＸＡ、はやぶさ採取の微粒子－イトカワからと判明（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101117eaab.html
経産省、つくばナノテク研究拠点への投資前倒し（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520101117abav.html
☆Weblog
第1031回 アイルランド救済が視野に（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62174067.html
2010年9月中間決算対比（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/20109-275c.html
大学生の内定率 過去最低に について考える（大学を考える）
http://univlog.jugem.jp/?eid=1735
☆論文・総説
Synthesis of polycarbosilanes by A2 + Bn (n = 2, 3, and 4) type hydrosilylation reaction and evaluation of their refractive index properties
http://onlinelibrary.wiley.com/doi/10.1002/pola.24379/abstract
Side-chain effect of octa-substituted POSS fillers on refraction in polymer composites
http://onlinelibrary.wiley.com/doi/10.1002/pola.24370/abstract
Synthesis and computational oxidation mechanism study of novel organosoluble aramids with high modulus by low-temperature solution polycondensation
http://onlinelibrary.wiley.com/doi/10.1002/pola.24339/abstract
☆Done
TDDFT2ジョブ投入、ポスター作成、モデリング、その他雑務。
☆レガシーメディア
三井化学、植物度４０％のバイオポリウレタン開発（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/17/01401_2131.html
大ガス、サトウキビの搾りかすを炭化させた環境改良材を開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0520101117caab.html
芝浦工大、ペットボトルのふたを静電気で選別する技術を開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101117aaam.html
ＪＡＸＡ、はやぶさ採取の微粒子－イトカワからと判明（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101117eaab.html
経産省、つくばナノテク研究拠点への投資前倒し（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520101117abav.html
☆Weblog
第1031回 アイルランド救済が視野に（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62174067.html
2010年9月中間決算対比（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/20109-275c.html
大学生の内定率 過去最低に について考える（大学を考える）
http://univlog.jugem.jp/?eid=1735
☆論文・総説
Synthesis of polycarbosilanes by A2 + Bn (n = 2, 3, and 4) type hydrosilylation reaction and evaluation of their refractive index properties
http://onlinelibrary.wiley.com/doi/10.1002/pola.24379/abstract
Side-chain effect of octa-substituted POSS fillers on refraction in polymer composites
http://onlinelibrary.wiley.com/doi/10.1002/pola.24370/abstract
Synthesis and computational oxidation mechanism study of novel organosoluble aramids with high modulus by low-temperature solution polycondensation
http://onlinelibrary.wiley.com/doi/10.1002/pola.24339/abstract
[GAMESS] diisopropylamine (ジイソプロピルアミン)
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 diisopropylamine (ジイソプロピルアミン) 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 -6.4342193295 4.0654511792 0.1045814049
N 7.0 -5.0196907244 3.5736093422 0.0275904748
H 1.0 -6.4316617856 5.1547439476 0.2368345990
C 6.0 -7.2036002897 3.4398985073 1.2858794264
C 6.0 -7.2711944981 3.7743542911 -1.1584738340
C 6.0 -4.2304834527 3.9609681802 1.2286855219
C 6.0 -4.3958679032 3.9116604599 -1.2702225206
H 1.0 -7.0985282955 2.3495339050 1.2941297198
H 1.0 -8.2737508656 3.6696220220 1.2239835007
H 1.0 -6.8742104994 3.8281648578 2.2534611263
C 6.0 -3.1289573331 2.9431956556 1.5593184383
H 1.0 -4.8787287715 3.8987077287 2.1056745592
C 6.0 -3.6809400127 5.3923522073 1.2282506438
H 1.0 -3.4915647868 1.9160699722 1.4414086897
H 1.0 -2.8200374206 3.0565773170 2.6055262767
H 1.0 -2.2288338000 3.0667050956 0.9555142259
H 1.0 -2.9255600895 5.5521967419 0.4546719075
H 1.0 -3.2103092931 5.6156508579 2.1926668212
H 1.0 -4.4812188345 6.1248708737 1.0821762003
H 1.0 -6.9320542163 4.3631775555 -2.0167627311
H 1.0 -8.3220240290 4.0455602697 -1.0038801872
H 1.0 -7.2381553569 2.7113449962 -1.4217751428
H 1.0 -4.9999902875 3.4737805791 -2.0715072452
C 6.0 -2.9986985407 3.3635523719 -1.5424892581
H 1.0 -4.3966765507 4.9967917885 -1.4315508435
H 1.0 -2.9315169208 2.2994399528 -1.2947326377
H 1.0 -2.2265506039 3.9143603080 -1.0015593069
H 1.0 -2.7656712617 3.4651127796 -2.6085741406
$END
to here -----
Results of geometrical optimization...
HOMO (-5.63 eV):
LUMO (+2.23 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 diisopropylamine (ジイソプロピルアミン) 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 -6.4342193295 4.0654511792 0.1045814049
N 7.0 -5.0196907244 3.5736093422 0.0275904748
H 1.0 -6.4316617856 5.1547439476 0.2368345990
C 6.0 -7.2036002897 3.4398985073 1.2858794264
C 6.0 -7.2711944981 3.7743542911 -1.1584738340
C 6.0 -4.2304834527 3.9609681802 1.2286855219
C 6.0 -4.3958679032 3.9116604599 -1.2702225206
H 1.0 -7.0985282955 2.3495339050 1.2941297198
H 1.0 -8.2737508656 3.6696220220 1.2239835007
H 1.0 -6.8742104994 3.8281648578 2.2534611263
C 6.0 -3.1289573331 2.9431956556 1.5593184383
H 1.0 -4.8787287715 3.8987077287 2.1056745592
C 6.0 -3.6809400127 5.3923522073 1.2282506438
H 1.0 -3.4915647868 1.9160699722 1.4414086897
H 1.0 -2.8200374206 3.0565773170 2.6055262767
H 1.0 -2.2288338000 3.0667050956 0.9555142259
H 1.0 -2.9255600895 5.5521967419 0.4546719075
H 1.0 -3.2103092931 5.6156508579 2.1926668212
H 1.0 -4.4812188345 6.1248708737 1.0821762003
H 1.0 -6.9320542163 4.3631775555 -2.0167627311
H 1.0 -8.3220240290 4.0455602697 -1.0038801872
H 1.0 -7.2381553569 2.7113449962 -1.4217751428
H 1.0 -4.9999902875 3.4737805791 -2.0715072452
C 6.0 -2.9986985407 3.3635523719 -1.5424892581
H 1.0 -4.3966765507 4.9967917885 -1.4315508435
H 1.0 -2.9315169208 2.2994399528 -1.2947326377
H 1.0 -2.2265506039 3.9143603080 -1.0015593069
H 1.0 -2.7656712617 3.4651127796 -2.6085741406
$END
to here -----
Results of geometrical optimization...
HOMO (-5.63 eV):
LUMO (+2.23 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/
2010/11/16
第87回 モデリング
モデリングで一日が終わってしまったorz
☆Done
TDDFT1ジョブ解析、論文・ポスター作成、修論チェック、その他雑務。
☆レガシーメディア
阪大、スポット摩擦撹拌接合の新手法を開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101116eaab.html
７―９月ＧＤＰ、年３．９％増（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101116abao.html
欧州委、カーボンナノチューブＲｏＨＳ規制見送り（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0520101116caad.html
☆Weblog
第1030回 アイルランド銀行危機（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62166367.html
BP原油流出事故の現状（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/bp-b0fb.html
☆論文・総説
Electronic Properties and Supramolecular Organization of Terminal Bis(alkylethynyl)-Substituted Benzodithiophenes
http://pubs.acs.org/doi/abs/10.1021/jp102360v
Excited State Absorption Properties of Pt(II) Terpyridyl Complexes Bearing π-Conjugated Arylacetylides
http://pubs.acs.org/doi/abs/10.1021/jp101528z
lectronic and Optical Properties of 4H-Cyclopenta[2,1-b:3,4-b′]bithiophene Derivatives and Their 4-Heteroatom-Substituted Analogues: A Joint Theoretical and Experimental Comparison
http://pubs.acs.org/doi/abs/10.1021/jp100774r
Catalytic Activity of Phosphine－Copper Complexes for Hydroboration of Styrene with Pinacolborane: Experiment and Theory
http://pubs.acs.org/doi/abs/10.1021/jp1081966
☆Done
TDDFT1ジョブ解析、論文・ポスター作成、修論チェック、その他雑務。
☆レガシーメディア
阪大、スポット摩擦撹拌接合の新手法を開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101116eaab.html
７―９月ＧＤＰ、年３．９％増（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101116abao.html
欧州委、カーボンナノチューブＲｏＨＳ規制見送り（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0520101116caad.html
☆Weblog
第1030回 アイルランド銀行危機（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62166367.html
BP原油流出事故の現状（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/bp-b0fb.html
☆論文・総説
Electronic Properties and Supramolecular Organization of Terminal Bis(alkylethynyl)-Substituted Benzodithiophenes
http://pubs.acs.org/doi/abs/10.1021/jp102360v
Excited State Absorption Properties of Pt(II) Terpyridyl Complexes Bearing π-Conjugated Arylacetylides
http://pubs.acs.org/doi/abs/10.1021/jp101528z
lectronic and Optical Properties of 4H-Cyclopenta[2,1-b:3,4-b′]bithiophene Derivatives and Their 4-Heteroatom-Substituted Analogues: A Joint Theoretical and Experimental Comparison
http://pubs.acs.org/doi/abs/10.1021/jp100774r
Catalytic Activity of Phosphine－Copper Complexes for Hydroboration of Styrene with Pinacolborane: Experiment and Theory
http://pubs.acs.org/doi/abs/10.1021/jp1081966
[GAMESS] butylamine (ブチルアミン)
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 butylamine (ブチルアミン) 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 -5.9453929230 4.1485867527 -0.2167458634
N 7.0 -4.5760235638 3.6478322548 -0.1928700744
H 1.0 -5.9331219703 5.2418612734 -0.1475260233
C 6.0 -6.7477569187 3.5546530537 0.9396254072
H 1.0 -6.4067575664 3.8797667212 -1.1729957019
H 1.0 -4.1277918433 3.9153982092 0.6826186620
H 1.0 -4.0402648397 4.0936326592 -0.9360485583
H 1.0 -6.7439975924 2.4594034015 0.8703749619
C 6.0 -8.1906629105 4.0605654327 0.9284287262
H 1.0 -6.2760669947 3.8187892194 1.8946720913
H 1.0 -8.6717662018 3.7929605928 -0.0195589041
H 1.0 -8.2024299365 5.1543302015 1.0010973833
C 6.0 -8.9952174726 3.4758617739 2.0784200151
H 1.0 -9.0294906281 2.3834004176 2.0177610402
H 1.0 -10.0233572901 3.8500786347 2.0505085754
H 1.0 -8.5588593363 3.7532034220 3.0433202831
$END
to here -----
Results of geometrical optimization...
HOMO (-6.12 eV):
LUMO (+2.39 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/
[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 butylamine (ブチルアミン) 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 -5.9453929230 4.1485867527 -0.2167458634
N 7.0 -4.5760235638 3.6478322548 -0.1928700744
H 1.0 -5.9331219703 5.2418612734 -0.1475260233
C 6.0 -6.7477569187 3.5546530537 0.9396254072
H 1.0 -6.4067575664 3.8797667212 -1.1729957019
H 1.0 -4.1277918433 3.9153982092 0.6826186620
H 1.0 -4.0402648397 4.0936326592 -0.9360485583
H 1.0 -6.7439975924 2.4594034015 0.8703749619
C 6.0 -8.1906629105 4.0605654327 0.9284287262
H 1.0 -6.2760669947 3.8187892194 1.8946720913
H 1.0 -8.6717662018 3.7929605928 -0.0195589041
H 1.0 -8.2024299365 5.1543302015 1.0010973833
C 6.0 -8.9952174726 3.4758617739 2.0784200151
H 1.0 -9.0294906281 2.3834004176 2.0177610402
H 1.0 -10.0233572901 3.8500786347 2.0505085754
H 1.0 -8.5588593363 3.7532034220 3.0433202831
$END
to here -----
Results of geometrical optimization...
HOMO (-6.12 eV):
LUMO (+2.39 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/
2010/11/15
第86回 朝は米
すっかり定着してしまった。食べる時間はパン食のときとほとんど変わらず。
本日リトルマーメイドの日につき明日の朝はパンの予定。
☆Done
TDDFT5ジョブ解析、論文・ポスター作成、その他雑務。
☆レガシーメディア
東大、自己免疫疾患の炎症抑えるＲＮＡ開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101113eaab.html
ダイセル化学、異方性散乱フィルムを開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101113cbac.html
政府、対内投資促進プログラムで法人減税・ＥＰＡ推進（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520101113abai.html
☆Weblog
サイエンスアゴラの裏番組が強力すぎる件について（有機化学美術館・分館）
http://blog.livedoor.jp/route408/archives/51618388.html
第1029回 不安定化する世界（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62158206.html
☆論文・総説
Synthesis and controlled hydrolysis of organolanthanide complexes with mono- and dianionic benzimidazole-2-thiolate ligands
http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/C0DT00129E
Two-photon luminescence from polar bis-terpyridyl-stilbene derivatives of Ir(III) and Ru(II)
http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/C0DT00750A
Accurate modelling of Pd(0) + PhX oxidative addition kinetics
http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/C0DT00778A
本日リトルマーメイドの日につき明日の朝はパンの予定。
☆Done
TDDFT5ジョブ解析、論文・ポスター作成、その他雑務。
☆レガシーメディア
東大、自己免疫疾患の炎症抑えるＲＮＡ開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101113eaab.html
ダイセル化学、異方性散乱フィルムを開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101113cbac.html
政府、対内投資促進プログラムで法人減税・ＥＰＡ推進（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520101113abai.html
☆Weblog
サイエンスアゴラの裏番組が強力すぎる件について（有機化学美術館・分館）
http://blog.livedoor.jp/route408/archives/51618388.html
第1029回 不安定化する世界（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62158206.html
☆論文・総説
Synthesis and controlled hydrolysis of organolanthanide complexes with mono- and dianionic benzimidazole-2-thiolate ligands
http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/C0DT00129E
Two-photon luminescence from polar bis-terpyridyl-stilbene derivatives of Ir(III) and Ru(II)
http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/C0DT00750A
Accurate modelling of Pd(0) + PhX oxidative addition kinetics
http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/C0DT00778A
[GAMESS] trimethylamine (トリメチルアミン)
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 trimethylamine (トリメチルアミン) 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 -6.3897890083 4.0376735670 0.0180506426
N 7.0 -5.0328383939 3.4967597802 -0.0346384740
H 1.0 -6.3997293644 5.1339951640 0.0319341342
H 1.0 -6.9136193917 3.6770313879 0.9101802153
H 1.0 -6.9727043751 3.6989426066 -0.8460549420
C 6.0 -4.2731900442 3.9047099431 1.1472028419
C 6.0 -4.3535934938 3.9354068212 -1.2534569050
H 1.0 -4.7589873707 3.5411968854 2.0602243708
H 1.0 -4.1728526615 4.9935634455 1.2203939918
H 1.0 -3.2699203803 3.4658763675 1.1300943332
H 1.0 -4.8996757602 3.5946964798 -2.1411141878
H 1.0 -3.3517740574 3.4976473049 -1.3147934247
H 1.0 -4.2579390534 5.0260405570 -1.3056466556
$END
to here -----
Results of geometrical optimization...
HOMO (-5.55 eV):
LUMO (+2.37 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/
[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 trimethylamine (トリメチルアミン) 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 -6.3897890083 4.0376735670 0.0180506426
N 7.0 -5.0328383939 3.4967597802 -0.0346384740
H 1.0 -6.3997293644 5.1339951640 0.0319341342
H 1.0 -6.9136193917 3.6770313879 0.9101802153
H 1.0 -6.9727043751 3.6989426066 -0.8460549420
C 6.0 -4.2731900442 3.9047099431 1.1472028419
C 6.0 -4.3535934938 3.9354068212 -1.2534569050
H 1.0 -4.7589873707 3.5411968854 2.0602243708
H 1.0 -4.1728526615 4.9935634455 1.2203939918
H 1.0 -3.2699203803 3.4658763675 1.1300943332
H 1.0 -4.8996757602 3.5946964798 -2.1411141878
H 1.0 -3.3517740574 3.4976473049 -1.3147934247
H 1.0 -4.2579390534 5.0260405570 -1.3056466556
$END
to here -----
Results of geometrical optimization...
HOMO (-5.55 eV):
LUMO (+2.37 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/
2010/11/14
[GAMESS] methylamine (メチルアミン)
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 methylamine (メチルアミン) 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 -6.2822918608 4.0805002022 0.0000000000
N 7.0 -4.8028448235 3.5421758346 -0.0000000000
H 1.0 -6.2944900445 5.1504306693 0.0000000000
H 1.0 -6.8083981970 3.7075939067 0.8538460152
H 1.0 -6.7685316830 3.7358514529 -0.8886439528
H 1.0 -4.3241010049 3.8621298033 0.8419226889
H 1.0 -4.3091631312 3.8661886865 -0.8316814646
$END
to here -----
Results of geometrical optimization...
HOMO (-6.12 eV):
LUMO (+2.37 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/
[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 methylamine (メチルアミン) 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 -6.2822918608 4.0805002022 0.0000000000
N 7.0 -4.8028448235 3.5421758346 -0.0000000000
H 1.0 -6.2944900445 5.1504306693 0.0000000000
H 1.0 -6.8083981970 3.7075939067 0.8538460152
H 1.0 -6.7685316830 3.7358514529 -0.8886439528
H 1.0 -4.3241010049 3.8621298033 0.8419226889
H 1.0 -4.3091631312 3.8661886865 -0.8316814646
$END
to here -----
Results of geometrical optimization...
HOMO (-6.12 eV):
LUMO (+2.37 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/
2010/11/13
[GAMESS] diethylamine (ジエチルアミン)
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 diethylamine (ジエチルアミン) 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 -6.2893294501 4.1095697533 -0.1160447334
N 7.0 -4.9752130799 3.4665522806 -0.0745576654
H 1.0 -6.1893790031 5.2012042806 -0.1131718190
C 6.0 -7.2142487981 3.6599794353 1.0061381268
H 1.0 -6.7597560840 3.8410322289 -1.0691337347
C 6.0 -4.1667625666 3.8979483914 1.0653955826
H 1.0 -4.4767089942 3.6871663986 -0.9367020304
H 1.0 -7.2831675556 2.5678878876 1.0492072231
H 1.0 -8.2226266051 4.0527399322 0.8392016890
H 1.0 -6.8761278757 4.0244674043 1.9809369546
C 6.0 -2.7828532710 3.2703433124 0.9780194281
H 1.0 -4.6272480656 3.5869524241 2.0085072511
H 1.0 -4.0640094053 4.9890223536 1.0754857044
H 1.0 -2.8434485899 2.1766591755 0.9821082764
H 1.0 -2.1753939558 3.5771083052 1.8356183417
H 1.0 -2.2611127186 3.5822837279 0.0669753916
$END
to here -----
Results of geometrical optimization...
HOMO (-5.77 eV):
LUMO (+2.48 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/
[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 diethylamine (ジエチルアミン) 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 -6.2893294501 4.1095697533 -0.1160447334
N 7.0 -4.9752130799 3.4665522806 -0.0745576654
H 1.0 -6.1893790031 5.2012042806 -0.1131718190
C 6.0 -7.2142487981 3.6599794353 1.0061381268
H 1.0 -6.7597560840 3.8410322289 -1.0691337347
C 6.0 -4.1667625666 3.8979483914 1.0653955826
H 1.0 -4.4767089942 3.6871663986 -0.9367020304
H 1.0 -7.2831675556 2.5678878876 1.0492072231
H 1.0 -8.2226266051 4.0527399322 0.8392016890
H 1.0 -6.8761278757 4.0244674043 1.9809369546
C 6.0 -2.7828532710 3.2703433124 0.9780194281
H 1.0 -4.6272480656 3.5869524241 2.0085072511
H 1.0 -4.0640094053 4.9890223536 1.0754857044
H 1.0 -2.8434485899 2.1766591755 0.9821082764
H 1.0 -2.1753939558 3.5771083052 1.8356183417
H 1.0 -2.2611127186 3.5822837279 0.0669753916
$END
to here -----
Results of geometrical optimization...
HOMO (-5.77 eV):
LUMO (+2.48 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/
2010/11/12
第85回 レンダリング
分子軌道のレンダリングと同時並行で垂直遷移の帰属の解析。混乱しまくって30分間フリーズw
☆Done
TDDFT4ジョブ解析、論文作成、ゼミ（抄録会・雑誌会）その他雑務。
☆レガシーメディア
出光興産、海外生産前提に機能材料事業の成長戦略（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/12/01201_2121.html
化学品５社、化学物質含有情報の伝達を電機大手と共通化（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101112aaau.html
山口大、薄膜の堆積速度調整できるスパッタ装置開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1420101112eaaq.html
☆Weblog
米韓FTA協議、決裂（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/fta-f24b.html
山形の明るい話題と暗い話題（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2010/11/post-afb8.html
☆論文・総説
Dehydrosilylation of ArNHSiH3 with Ytterbium(II) Amide: Formation of a Dimeric Ytterbium(II) Silanimine Complex
http://onlinelibrary.wiley.com/doi/10.1002/anie.201004856/abstract
Activation of dihydrogen by non-metal systems
http://pubs.rsc.org/en/Content/ArticleLanding/2010/CC/C0CC03313H
Magnetic Liquid Marbles: A “Precise” Miniature Reactor
http://onlinelibrary.wiley.com/doi/10.1002/adma.201001898/abstract
☆Done
TDDFT4ジョブ解析、論文作成、ゼミ（抄録会・雑誌会）その他雑務。
☆レガシーメディア
出光興産、海外生産前提に機能材料事業の成長戦略（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/12/01201_2121.html
化学品５社、化学物質含有情報の伝達を電機大手と共通化（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101112aaau.html
山口大、薄膜の堆積速度調整できるスパッタ装置開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1420101112eaaq.html
☆Weblog
米韓FTA協議、決裂（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/fta-f24b.html
山形の明るい話題と暗い話題（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2010/11/post-afb8.html
☆論文・総説
Dehydrosilylation of ArNHSiH3 with Ytterbium(II) Amide: Formation of a Dimeric Ytterbium(II) Silanimine Complex
http://onlinelibrary.wiley.com/doi/10.1002/anie.201004856/abstract
Activation of dihydrogen by non-metal systems
http://pubs.rsc.org/en/Content/ArticleLanding/2010/CC/C0CC03313H
Magnetic Liquid Marbles: A “Precise” Miniature Reactor
http://onlinelibrary.wiley.com/doi/10.1002/adma.201001898/abstract
[GAMESS] propylamine (プロピルアミン)
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 propylamine (プロピルアミン) 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 -6.0267173694 4.1247127977 -0.1515828154
N 7.0 -4.6530571757 3.6358580340 -0.1461330040
H 1.0 -6.0234377772 5.2178695418 -0.0789866787
C 6.0 -6.8087732492 3.5200301495 1.0117273675
H 1.0 -6.4977744502 3.8551081889 -1.1029047736
H 1.0 -4.1955149732 3.9067215598 0.7232301569
H 1.0 -4.1309226579 4.0871352470 -0.8963207044
H 1.0 -6.8045009677 2.4256296044 0.9394653646
C 6.0 -8.2483810261 4.0104718262 1.0256024060
H 1.0 -6.3330108940 3.7834682983 1.9642124478
H 1.0 -8.7652172773 3.7366018169 0.1002747397
H 1.0 -8.2907661886 5.0989505717 1.1341697209
H 1.0 -8.7927668514 3.5640929116 1.8636611272
$END
to here -----
Results of geometrical optimization...
HOMO (-6.12 eV):
LUMO (+2.39 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/
[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 propylamine (プロピルアミン) 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 -6.0267173694 4.1247127977 -0.1515828154
N 7.0 -4.6530571757 3.6358580340 -0.1461330040
H 1.0 -6.0234377772 5.2178695418 -0.0789866787
C 6.0 -6.8087732492 3.5200301495 1.0117273675
H 1.0 -6.4977744502 3.8551081889 -1.1029047736
H 1.0 -4.1955149732 3.9067215598 0.7232301569
H 1.0 -4.1309226579 4.0871352470 -0.8963207044
H 1.0 -6.8045009677 2.4256296044 0.9394653646
C 6.0 -8.2483810261 4.0104718262 1.0256024060
H 1.0 -6.3330108940 3.7834682983 1.9642124478
H 1.0 -8.7652172773 3.7366018169 0.1002747397
H 1.0 -8.2907661886 5.0989505717 1.1341697209
H 1.0 -8.7927668514 3.5640929116 1.8636611272
$END
to here -----
Results of geometrical optimization...
HOMO (-6.12 eV):
LUMO (+2.39 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/
2010/11/11
第84回 ポスター2枚目作成
来月の国際会議用のポスターを作成。既に完成した1枚とあわせて同時に印刷しようという算段。
☆Done
TDDFT7ジョブ投入・17ジョブ解析、論文作成、ポスター作成、その他雑務。
☆レガシーメディア
環境省、国内排出量取引制度で省エネ製品に配慮措置検討（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/11/04101_4138.html
太平洋セメント、ＬＥＤ用蛍光体原料事業に参入（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/11/01401_2121.html
ＮＥＤＯ、希少金属代替の技術開発に助成（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101111aaay.html
帝人など、産官合同カーボンオフセットを愛媛で展開（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101111caal.html
☆Weblog
第1026回 今日からG20（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62129089.html
注目企業の9月中間決算ー4 宇部興産、クラレ、東レ、日本ゼオン（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/94-e79b.html
元気な日本復活特別枠に関する評価会議 要望ヒアリング開始（科学政策ニュースクリップ）
http://d.hatena.ne.jp/scicom/20101110/p1
☆論文・総説
Electronic structural dependence of the photophysical properties of fluorescent heteroditopic ligands – implications in designing molecular fluorescent indicators
http://pubs.rsc.org/en/Content/ArticleLanding/2010/OB/C0OB00482K
Push-pull 1,3-thiazolium-5-thiolates. Formation via concerted and stepwise pathways, and theoretical evaluation of NLO properties
http://pubs.rsc.org/en/Content/ArticleLanding/2010/OB/C0OB00416B
Chiral BINOL-derived phosphoric acids: privileged Brønsted acid organocatalysts for C–C bond formation reactions
http://pubs.rsc.org/en/Content/ArticleLanding/2010/OB/C0OB00209G
☆Done
TDDFT7ジョブ投入・17ジョブ解析、論文作成、ポスター作成、その他雑務。
☆レガシーメディア
環境省、国内排出量取引制度で省エネ製品に配慮措置検討（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/11/04101_4138.html
太平洋セメント、ＬＥＤ用蛍光体原料事業に参入（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/11/01401_2121.html
ＮＥＤＯ、希少金属代替の技術開発に助成（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101111aaay.html
帝人など、産官合同カーボンオフセットを愛媛で展開（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101111caal.html
☆Weblog
第1026回 今日からG20（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62129089.html
注目企業の9月中間決算ー4 宇部興産、クラレ、東レ、日本ゼオン（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/94-e79b.html
元気な日本復活特別枠に関する評価会議 要望ヒアリング開始（科学政策ニュースクリップ）
http://d.hatena.ne.jp/scicom/20101110/p1
☆論文・総説
Electronic structural dependence of the photophysical properties of fluorescent heteroditopic ligands – implications in designing molecular fluorescent indicators
http://pubs.rsc.org/en/Content/ArticleLanding/2010/OB/C0OB00482K
Push-pull 1,3-thiazolium-5-thiolates. Formation via concerted and stepwise pathways, and theoretical evaluation of NLO properties
http://pubs.rsc.org/en/Content/ArticleLanding/2010/OB/C0OB00416B
Chiral BINOL-derived phosphoric acids: privileged Brønsted acid organocatalysts for C–C bond formation reactions
http://pubs.rsc.org/en/Content/ArticleLanding/2010/OB/C0OB00209G
[GAMESS] ethylamine (エチルアミン)
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 xx 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 -6.1421518527 4.1496070905 -0.1377271194
N 7.0 -4.7773479955 3.6402043848 -0.1125431011
H 1.0 -6.1286694996 5.2425374468 -0.0724377250
C 6.0 -6.9443523308 3.5738549495 1.0159665337
H 1.0 -6.6129519754 3.8763747720 -1.0874906358
H 1.0 -4.3246692132 3.9127186235 0.7591535808
H 1.0 -4.2402663850 4.0746167056 -0.8614701227
H 1.0 -6.9850549845 2.4805821002 0.9637423919
H 1.0 -7.9716329325 3.9510698036 0.9864137281
H 1.0 -6.5098857027 3.8549779477 1.9812937683
$END
to here -----
Results of geometrical optimization...
HOMO (-6.15 eV):
LUMO (+2.34 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/
[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 xx 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 -6.1421518527 4.1496070905 -0.1377271194
N 7.0 -4.7773479955 3.6402043848 -0.1125431011
H 1.0 -6.1286694996 5.2425374468 -0.0724377250
C 6.0 -6.9443523308 3.5738549495 1.0159665337
H 1.0 -6.6129519754 3.8763747720 -1.0874906358
H 1.0 -4.3246692132 3.9127186235 0.7591535808
H 1.0 -4.2402663850 4.0746167056 -0.8614701227
H 1.0 -6.9850549845 2.4805821002 0.9637423919
H 1.0 -7.9716329325 3.9510698036 0.9864137281
H 1.0 -6.5098857027 3.8549779477 1.9812937683
$END
to here -----
Results of geometrical optimization...
HOMO (-6.15 eV):
LUMO (+2.34 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/
2010/11/10
第83回 ロシア語のspamメールがドドドッと来ました。
先日ロシアの業者が摘発されたと聞きましたが、サーバがゾンビ化しているのか、新たな業者の登場か。spamメールがロシア語で、内容もどうやらロシア国内の話のようで。
☆Done
TDDFT15ジョブ解析、論文作成、ゼミ（輪読・スペクトル解析）その他雑務。
☆レガシーメディア
帝人化成、新規ＰＣ・ＰＬＡアロイを開発（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/10/01201_2131.html
ダイキンと神戸大、有機材料で曲がる人感センサー試作（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0120101110aaap.html
防衛省、球形飛行物体開発－壁に張り付き窓越しに偵察！？（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0420101110aaao.html
☆Weblog
第1025回 秩序と混乱（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62122048.html
香料会社給料激減（企業の研究員というお仕事）
http://ameblo.jp/researcher/entry-10702430235.html
曲がるぅ～基板♪（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2010/11/post-09aa.html
☆論文・総説
Xanthene-Based Oligothiophene-Layered Polymers
http://onlinelibrary.wiley.com/doi/10.1002/macp.201000359/abstract
☆Done
TDDFT15ジョブ解析、論文作成、ゼミ（輪読・スペクトル解析）その他雑務。
☆レガシーメディア
帝人化成、新規ＰＣ・ＰＬＡアロイを開発（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/10/01201_2131.html
ダイキンと神戸大、有機材料で曲がる人感センサー試作（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0120101110aaap.html
防衛省、球形飛行物体開発－壁に張り付き窓越しに偵察！？（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0420101110aaao.html
☆Weblog
第1025回 秩序と混乱（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62122048.html
香料会社給料激減（企業の研究員というお仕事）
http://ameblo.jp/researcher/entry-10702430235.html
曲がるぅ～基板♪（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2010/11/post-09aa.html
☆論文・総説
Xanthene-Based Oligothiophene-Layered Polymers
http://onlinelibrary.wiley.com/doi/10.1002/macp.201000359/abstract
[GAMESS] sec-butylamine (sec-ブチルアミン)
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 sec-butylamine (sec-ブチルアミン) 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 -5.9969465862 4.1506298678 -0.0651287937
N 7.0 -4.6141422362 3.6726662991 0.0093265863
H 1.0 -5.9908515230 5.2409245437 0.0519803376
C 6.0 -6.8002176124 3.5223005086 1.0839948697
C 6.0 -6.5608056092 3.8072223418 -1.4420716868
H 1.0 -4.2021624250 3.9495393120 0.8984265121
H 1.0 -4.0559767898 4.1213917497 -0.7174032390
H 1.0 -6.8018658538 2.4284657965 0.9948374116
C 6.0 -8.2398510073 4.0130864890 1.1548225272
H 1.0 -6.3138612934 3.7594902232 2.0391028562
H 1.0 -8.8199002761 3.6819438718 0.2885368541
H 1.0 -8.2811416490 5.1056534525 1.2047700238
H 1.0 -8.7280619883 3.6142899065 2.0499842463
H 1.0 -5.9265444990 4.2125430685 -2.2389566687
H 1.0 -7.5581819746 4.2365073344 -1.5789580913
H 1.0 -6.6339334428 2.7236246786 -1.5876403222
$END
to here -----
Results of geometrical optimization...
HOMO (-6.15 eV):
LUMO (+2.23 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/
[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 sec-butylamine (sec-ブチルアミン) 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 -5.9969465862 4.1506298678 -0.0651287937
N 7.0 -4.6141422362 3.6726662991 0.0093265863
H 1.0 -5.9908515230 5.2409245437 0.0519803376
C 6.0 -6.8002176124 3.5223005086 1.0839948697
C 6.0 -6.5608056092 3.8072223418 -1.4420716868
H 1.0 -4.2021624250 3.9495393120 0.8984265121
H 1.0 -4.0559767898 4.1213917497 -0.7174032390
H 1.0 -6.8018658538 2.4284657965 0.9948374116
C 6.0 -8.2398510073 4.0130864890 1.1548225272
H 1.0 -6.3138612934 3.7594902232 2.0391028562
H 1.0 -8.8199002761 3.6819438718 0.2885368541
H 1.0 -8.2811416490 5.1056534525 1.2047700238
H 1.0 -8.7280619883 3.6142899065 2.0499842463
H 1.0 -5.9265444990 4.2125430685 -2.2389566687
H 1.0 -7.5581819746 4.2365073344 -1.5789580913
H 1.0 -6.6339334428 2.7236246786 -1.5876403222
$END
to here -----
Results of geometrical optimization...
HOMO (-6.15 eV):
LUMO (+2.23 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/
2010/11/09
第82回 ポスター完成
空気が暖かいのと寒いのとまだら状態。明日の朝は寒くなりそう。
☆Done
TDDFT10ジョブ解析、論文・ポスター作成、修論中間発表予稿チェック、その他雑務。
☆レガシーメディア
経産省、再生可能エネ全量買取制度の詳細設計を本格化（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/09/04101_4138.html
経産省、環境・医療を振興－実証から量産まで支援（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520101109abba.html
富士通研、消費電力半減のシリコンゲルマニウム製光スイッチ開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101109eaab.html
日立造、第６世代有機ＥＬ向け成膜装置を開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0120101109aaaq.html
☆Weblog
Braskem、Greeen PP 製造へ（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/braskemgreeen-p.html
Origin of DFT failures – part III（Computational Organic Chemistry）
http://comporgchem.com/blog/?p=1203
第1024回 アムバック破綻 量的緩和の正当性（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62114471.html
☆論文・総説
Reduction of Dinitrogen with an Yttrium Metallocene Hydride Precursor, [(C5Me5)2YH]2
http://pubs.acs.org/doi/abs/10.1021/ic101558e
Complexation of Lactate with Neodymium(III) and Europium(III) at Variable Temperatures: Studies by Potentiometry, Microcalorimetry, Optical Absorption, and Luminescence Spectroscopy
http://pubs.acs.org/doi/abs/10.1021/ic101592h
☆Done
TDDFT10ジョブ解析、論文・ポスター作成、修論中間発表予稿チェック、その他雑務。
☆レガシーメディア
経産省、再生可能エネ全量買取制度の詳細設計を本格化（化学工業日報）
http://www.chemicaldaily.co.jp/news/201011/09/04101_4138.html
経産省、環境・医療を振興－実証から量産まで支援（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520101109abba.html
富士通研、消費電力半減のシリコンゲルマニウム製光スイッチ開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101109eaab.html
日立造、第６世代有機ＥＬ向け成膜装置を開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0120101109aaaq.html
☆Weblog
Braskem、Greeen PP 製造へ（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/braskemgreeen-p.html
Origin of DFT failures – part III（Computational Organic Chemistry）
http://comporgchem.com/blog/?p=1203
第1024回 アムバック破綻 量的緩和の正当性（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62114471.html
☆論文・総説
Reduction of Dinitrogen with an Yttrium Metallocene Hydride Precursor, [(C5Me5)2YH]2
http://pubs.acs.org/doi/abs/10.1021/ic101558e
Complexation of Lactate with Neodymium(III) and Europium(III) at Variable Temperatures: Studies by Potentiometry, Microcalorimetry, Optical Absorption, and Luminescence Spectroscopy
http://pubs.acs.org/doi/abs/10.1021/ic101592h
[GAMESS] isobutylamine (イソブチルアミン)
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 isobutylamine (イソブチルアミン) 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 -6.0185461575 4.2029802110 -0.1645630656
N 7.0 -4.6179169124 3.7904143820 -0.1614115684
H 1.0 -6.0603023352 5.2970364629 -0.1138729820
C 6.0 -6.7999818599 3.5973578056 1.0132668867
H 1.0 -6.4736317794 3.9031309236 -1.1149397260
H 1.0 -4.1752004282 4.0900339309 0.7055789213
H 1.0 -4.1245037446 4.2649677189 -0.9151609939
C 6.0 -6.8307011579 2.0676671635 0.9605223867
C 6.0 -8.2292952901 4.1442799617 1.0246793579
H 1.0 -6.3183822164 3.8981804167 1.9527800743
H 1.0 -8.7674403701 3.8707596770 0.1107479470
H 1.0 -8.2271603010 5.2365801579 1.1032761718
H 1.0 -8.7899767219 3.7501380384 1.8790240917
H 1.0 -7.2786261288 1.7120192276 0.0263847539
H 1.0 -7.4182871367 1.6633729089 1.7917857653
H 1.0 -5.8233542746 1.6458727262 1.0367422244
$END
to here -----
Results of geometrical optimization...
HOMO (-6.15 eV):
LUMO (+2.32 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/
[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 isobutylamine (イソブチルアミン) 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 -6.0185461575 4.2029802110 -0.1645630656
N 7.0 -4.6179169124 3.7904143820 -0.1614115684
H 1.0 -6.0603023352 5.2970364629 -0.1138729820
C 6.0 -6.7999818599 3.5973578056 1.0132668867
H 1.0 -6.4736317794 3.9031309236 -1.1149397260
H 1.0 -4.1752004282 4.0900339309 0.7055789213
H 1.0 -4.1245037446 4.2649677189 -0.9151609939
C 6.0 -6.8307011579 2.0676671635 0.9605223867
C 6.0 -8.2292952901 4.1442799617 1.0246793579
H 1.0 -6.3183822164 3.8981804167 1.9527800743
H 1.0 -8.7674403701 3.8707596770 0.1107479470
H 1.0 -8.2271603010 5.2365801579 1.1032761718
H 1.0 -8.7899767219 3.7501380384 1.8790240917
H 1.0 -7.2786261288 1.7120192276 0.0263847539
H 1.0 -7.4182871367 1.6633729089 1.7917857653
H 1.0 -5.8233542746 1.6458727262 1.0367422244
$END
to here -----
Results of geometrical optimization...
HOMO (-6.15 eV):
LUMO (+2.32 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/
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