[GAMESS] triisobutylphosphine (トリイソブチルホスフィン)

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 triisobutylphosphine (トリイソブチルホスフィン) 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
P 15.0 -1.4735175678 2.3892531839 0.2133357427
C 6.0 -2.4120091401 1.4477961097 1.5066790181
C 6.0 -2.4211446401 2.0830576693 2.9056161132
H 1.0 -2.0031001659 0.4321382775 1.5623800968
H 1.0 -3.4504863487 1.3460257844 1.1725155578
C 6.0 -1.8172698029 1.3052707937 -1.2601961612
C 6.0 0.2758189542 1.8665559776 0.5614607551
H 1.0 0.3020103660 1.0582405831 1.3003600762
C 6.0 1.2035555997 3.0223083841 0.9824312834
H 1.0 0.6672625266 1.4407943502 -0.3707963681
H 1.0 -1.3930814988 2.2195804265 3.2570413513
C 6.0 -3.1133742773 1.1356890379 3.8916122028
C 6.0 -3.1311580019 3.4411824851 2.9331887670
H 1.0 -2.6000215427 4.1875547018 2.3351441015
H 1.0 -3.1875580216 3.8291734740 3.9558282677
H 1.0 -4.1537227386 3.3619940937 2.5468134877
H 1.0 1.0255203930 3.8965075561 0.3429977382
C 6.0 2.6661169068 2.6045379688 0.7874580654
C 6.0 0.9963964878 3.4456055320 2.4377394132
H 1.0 2.8671725861 2.3724474089 -0.2638974473
H 1.0 2.9100832107 1.7192472849 1.3844143686
H 1.0 3.3458845967 3.4112113765 1.0826159880
C 6.0 -3.2676921283 1.3373897057 -1.7731307249
H 1.0 -1.5486030934 0.2769672129 -0.9889429867
H 1.0 -1.1386764347 1.6083619037 -2.0668077803
H 1.0 -3.9614418228 1.1141946974 -0.9550269013
C 6.0 -3.4573768318 0.2472993601 -2.8338939257
C 6.0 -3.6571471689 2.6945620117 -2.3657964421
H 1.0 -3.2236265199 -0.7408097943 -2.4231495678
H 1.0 -2.8088981075 0.4175957882 -3.6999831209
H 1.0 -4.4942880439 0.2228607282 -3.1858295790
H 1.0 -2.5998624840 0.1695559898 3.9296915487
H 1.0 -4.1555690702 0.9557758144 3.6039509434
H 1.0 -3.1096418690 1.5552266306 4.9031216651
H 1.0 0.0163035872 3.9085906081 2.5790123094
H 1.0 1.7459381315 4.1848414368 2.7408011072
H 1.0 1.0788242292 2.5897438111 3.1164000902
H 1.0 -4.6761088227 2.6611372944 -2.7673087251
H 1.0 -2.9838922008 2.9812503466 -3.1804230712
H 1.0 -3.6347508859 3.4849253423 -1.6094598527
$END
to here -----

Results of geometrical optimization...
HOMO (-5.74 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/

[GAMESS] triisopropylphosphine (トリイソプロピルホスフィン)

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 triisopropylphosphine (トリイソプロピルホスフィン) 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
P 15.0 -1.5471762254 2.2335899807 0.0841939875
C 6.0 -2.0116756616 1.2451434146 1.5733009263
C 6.0 -1.5112640644 1.9253925194 2.8554791576
H 1.0 -1.5655891926 0.2471964161 1.5158707224
C 6.0 -3.5286030030 1.0752860766 1.7073516860
C 6.0 -2.1706409282 1.3362333131 -1.4069370440
C 6.0 0.2925189479 2.0888701516 -0.0884424077
H 1.0 0.5026161913 2.1213821217 -1.1650764276
C 6.0 0.9352708597 0.8198014615 0.4599113666
C 6.0 0.9761756420 3.3213732408 0.5154820692
C 6.0 -2.0455518301 -0.1813872701 -1.3933310267
H 1.0 -1.5603088362 1.6979502250 -2.2450175029
C 6.0 -3.6064005493 1.7554969269 -1.7406297562
H 1.0 0.8780504394 0.7610741563 1.5506863145
H 1.0 1.9989936811 0.7918308638 0.1960174609
H 1.0 0.4832976912 -0.0883025620 0.0581050313
H 1.0 0.5874278718 4.2492722333 0.0805497654
H 1.0 2.0542277352 3.2966911641 0.3199394056
H 1.0 0.8402849180 3.3809112295 1.6001473019
H 1.0 -3.9087022280 1.3429458929 -2.7101102200
H 1.0 -3.7008595534 2.8453236626 -1.8090801878
H 1.0 -4.3304688951 1.4051901990 -1.0004364651
H 1.0 -2.4890950791 -0.6108599624 -2.2992338528
H 1.0 -2.5472231508 -0.6416745904 -0.5380412610
H 1.0 -1.0004947844 -0.4979975582 -1.3831035083
H 1.0 -0.4213596473 1.9962294660 2.8902283995
H 1.0 -1.8166167098 1.3548949365 3.7401213593
H 1.0 -1.9135222069 2.9399410422 2.9602290530
H 1.0 -3.9367909345 0.4355995119 0.9209266007
H 1.0 -4.0543645873 2.0361933685 1.6713885933
H 1.0 -3.7830351753 0.5923956727 2.6579532076
$END
to here -----

Results of geometrical optimization...
HOMO (-5.55 eV):



LUMO (+1.52 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] trimethylphosphine (トリメチルホスフィン)

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 trimethylphosphine (トリメチルホスフィン) 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
P 15.0 -1.7816529533 1.7796995806 -0.3595340022
C 6.0 0.0266781208 1.9353958610 -0.0951230830
C 6.0 -2.2866956129 3.5296139015 -0.1423846253
C 6.0 -2.2851081029 1.0989695452 1.2675475501
H 1.0 -1.9206354017 4.1374818542 -0.9754008457
H 1.0 -1.8949190785 3.9535184668 0.7863136460
H 1.0 -3.3778400187 3.6106983257 -0.1201670798
H 1.0 -1.9189371081 0.0736366055 1.3806416693
H 1.0 -3.3750997323 1.0788598442 1.3510554043
H 1.0 -1.8906562950 1.6940314711 2.0966131977
H 1.0 0.4877573522 2.4760577712 -0.9260848851
H 1.0 0.4894805636 0.9449499837 -0.0386847230
H 1.0 0.2573890382 2.4714771337 0.8302466572
$END
to here -----

Results of geometrical optimization...
HOMO (-5.92 eV):



LUMO (+1.82 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] tripropylphosphine (トリプロピルホスフィン)

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 tripropylphosphine (トリプロピルホスフィン) 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
P 15.0 -1.5402927587 2.5666275897 0.0952207146
C 6.0 -1.9712789107 1.6646230982 1.6552282391
C 6.0 -1.8781818490 2.5442855227 2.8996318610
H 1.0 -1.3393826596 0.7766922440 1.7653658469
H 1.0 -3.0038883656 1.3083592455 1.5671207771
C 6.0 -2.0585326731 1.2894787176 -1.1519233762
C 6.0 0.2921916461 2.2975349001 0.0021023679
H 1.0 0.5416231661 1.2833688070 0.3321975008
C 6.0 1.0959550828 3.3272648246 0.7912723191
H 1.0 0.5797913251 2.3679161697 -1.0539390839
H 1.0 -2.4957763269 3.4428045303 2.7813586455
H 1.0 -0.8511918887 2.8839889185 3.0621609953
C 6.0 -2.3349322810 1.7915661604 4.1411727839
H 1.0 -3.3815269164 1.4835125167 4.0499448802
H 1.0 -2.2451081425 2.4301456278 5.0256119618
H 1.0 -1.7252906303 0.8974136104 4.3041273959
H 1.0 0.8287555480 4.3445377192 0.4790649743
C 6.0 2.5912076646 3.1263468410 0.5955989161
H 1.0 0.8776712347 3.2540298288 1.8605500436
H 1.0 2.8693172046 3.2436172080 -0.4566225371
H 1.0 2.8989740003 2.1284762873 0.9243725959
H 1.0 3.1521999137 3.8636177437 1.1791269767
C 6.0 -3.5694793077 1.2672262857 -1.3734801877
H 1.0 -1.7048407688 0.3021814166 -0.8351257243
H 1.0 -1.5618877528 1.5230872291 -2.1010438261
H 1.0 -4.0987189929 1.0524865537 -0.4381284396
C 6.0 -3.9587765355 0.2171543314 -2.4033510758
H 1.0 -3.9180401701 2.2497538161 -1.7165831124
H 1.0 -3.6576476487 -0.7833929871 -2.0762932263
H 1.0 -3.4861869257 0.4200810789 -3.3696289878
H 1.0 -5.0438313476 0.2133704554 -2.5497830033
$END
to here -----

Results of geometrical optimization...
HOMO (-5.80 eV):



LUMO (+1.58 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} tri-tert-butylphosphine (tri-tert-ブチルホスフィン)

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 tri-tert-butylphosphine (tri-tert-ブチルホスフィン) 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
P 15.0 -1.4647910080 2.0851777298 0.0001396765
C 6.0 -2.1499821417 1.4026568338 1.6055632080
C 6.0 -1.4103293717 1.9737366370 2.8349558741
C 6.0 -2.1266586017 -0.1271539509 1.7154699530
C 6.0 -3.6121863700 1.8907640550 1.7853431119
C 6.0 -2.1529436136 1.1599263837 -1.4772546038
C 6.0 0.4092124274 2.0620343651 0.0001536820
C 6.0 0.9883532934 2.3747008418 -1.3969720678
C 6.0 1.0357708962 0.7476078308 0.4816398078
C 6.0 0.9336862922 3.2191784393 0.8915033476
C 6.0 -1.5103726317 -0.2086840461 -1.7350523824
C 6.0 -1.9884077211 2.0340364982 -2.7489420949
C 6.0 -3.6785287490 0.9485494980 -1.3629486465
H 1.0 0.8359905594 0.5484109014 1.5364786976
H 1.0 2.1280337103 0.7778886571 0.3809362432
H 1.0 0.6900657930 -0.1176640319 -0.0885846539
H 1.0 0.4823096905 4.1802665888 0.6171565371
H 1.0 2.0205795528 3.3318222019 0.7895977564
H 1.0 0.7569252585 3.0617075358 1.9557185331
H 1.0 -4.0960273918 0.5641060010 -2.3026580968
H 1.0 -4.2062902145 1.8839025498 -1.1433980477
H 1.0 -3.9415903092 0.2072726432 -0.6058852977
H 1.0 -2.0119064118 -0.7233209996 -2.5642653170
H 1.0 -1.5699830342 -0.8721053780 -0.8694929512
H 1.0 -0.4588243213 -0.1322801835 -2.0197854094
H 1.0 -0.3999733262 1.5739299544 2.9376915168
H 1.0 -1.9251069706 1.7043174887 3.7665463781
H 1.0 -1.3586121129 3.0685954175 2.8094677280
H 1.0 -4.3127824046 1.4283806019 1.0911611962
H 1.0 -3.6947081541 2.9786927762 1.6683044271
H 1.0 -3.9879550028 1.6447588198 2.7869347441
H 1.0 0.8435868067 1.5534487846 -2.1021663698
H 1.0 2.0743279334 2.5278712715 -1.3496113330
H 1.0 0.5596546152 3.2887743547 -1.8230372753
H 1.0 -2.5241054346 1.5942733435 -3.5999967964
H 1.0 -0.9536166131 2.1318221969 -3.0773052342
H 1.0 -2.3891417868 3.0444441830 -2.6026002604
H 1.0 -2.7904646503 -0.6101773643 0.9958504526
H 1.0 -2.4675839022 -0.4507091504 2.7068731992
H 1.0 -1.1269009973 -0.5445776109 1.5738452183
$END
to here -----

Results of geometrical optimization...
HOMO (-5.36 eV):



LUMO (+1.77 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] 1-boracyclobut-2-ene (1-ボラシクロブト-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-boracyclobut-2-ene (1-ボラシクロブト-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
C 6.0 -3.2488857153 2.8028278683 0.0135486169
C 6.0 -4.5939217464 2.7856950861 -0.0134464482
B 5.0 -4.6728547778 1.2762128158 -0.0254263776
C 6.0 -3.1323844168 1.2953724848 0.0266038193
H 1.0 -2.7039588528 0.8547326434 0.9337434232
H 1.0 -2.6437270197 0.8424381404 -0.8431887116
H 1.0 -2.5066571472 3.5953435634 0.0296877770
H 1.0 -5.3560011182 3.5598429550 -0.0301483773
H 1.0 -5.4712471354 0.5085981454 -0.0570706666
$END
to here -----

Results of geometrical optimization...
HOMO (-7.16 eV):



LUMO (-0.14 eV):



LUMO (+0.63 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/

[GAMESS] 1-boracyclobut-1-ene (1-ボラシクロブト-1-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-boracyclobut-1-ene (1-ボラシクロブト-1-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
Title goes here
C1
C 6.0 -0.42071 -1.38462 -0.06414
C 6.0 -1.94075 -1.27782 -0.29784
B 5.0 -0.40898 0.12740 -0.09739
H 1.0 0.12737 -1.88725 -0.86865
H 1.0 -0.13994 -1.84688 0.88859
C 6.0 -1.73500 0.21947 -0.30526
H 1.0 -2.55376 -1.67509 0.51890
H 1.0 -2.28682 -1.72082 -1.23837
H 1.0 -2.42051 1.05323 -0.43187
$END
to here -----

Results of geometrical optimization...
HOMO (-5.14 eV):



LUMO (-0.16 eV):



LUMO+1 (+1.69 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] 1-azacycloprop-2-ene (1-アザシクロプロプ-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-azacycloprop-2-ene (1-アザシクロプロプ-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 -0.8340947564 2.6691252815 -2.6874304720
C 6.0 -1.6581187545 1.6153765079 -2.9129212065
C 6.0 -0.6675800033 1.4951138561 -2.0284019300
H 1.0 -1.2533086367 3.4003500485 -2.1170770409
H 1.0 -2.7011252307 1.5680499473 -2.6271801308
H 1.0 -0.8466141910 1.3439083403 -0.9716166518
$END
to here -----

Results of geometrical optimization...
HOMO (-8.63 eV):



HOMO (-5.47 eV):



LUMO (+0.19 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/

[GAMESS] 1-oxacylobut-2-ene (1-オキサシクロブト-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-oxacylobut-2-ene (1-オキサシクロブト-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
C 6.0 -1.7888232686 2.5699585955 -0.1222675542
O 8.0 -3.0262021473 2.6337617687 0.2293000155
C 6.0 -1.6850595519 3.8564317735 -0.5209796894
H 1.0 -1.0589966088 1.7591681006 -0.1086365189
C 6.0 -3.1194897389 4.0298129105 -0.1418987924
H 1.0 -3.3439102034 4.6717757635 0.7156055440
H 1.0 -3.8409773405 4.1963315151 -0.9477135009
H 1.0 -0.9178060975 4.4938496726 -0.9324690197
$END

to here -----

Results of geometrical optimization...
HOMO-1 (-8.84 eV):



HOMO (-5.93 eV):



LUMO (+0.87 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] azacyclopropane (アザシクロプロパン)

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 azacyclopropane (アザシクロプロパン) 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 -0.8332281245 2.6885875912 -2.6651551088
C 6.0 -1.9437945274 1.7445355445 -2.7095673140
C 6.0 -0.8364227049 1.5900720541 -1.7060828797
H 1.0 -1.9620383962 1.0731050001 -3.5588768803
H 1.0 -2.9067679064 2.1073678364 -2.3731508884
H 1.0 -1.0292272732 1.8454363798 -0.6718462542
H 1.0 -0.1003283962 0.8133766190 -1.8719125351
H 1.0 -1.1143916927 3.5645041828 -2.2200165518
$END
to here -----

Results of geometrical optimization...
HOMO (-6.53 eV):



LUMO (+2.26 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] 1-azacyclobut-2-ene (1-アザシクロブト-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-azacyclobut-2-ene (1-アザシクロブト-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 -0.9405167151 2.3976961945 -2.5602477651
C 6.0 -2.2286728638 1.8539852781 -2.8850010076
C 6.0 -0.7520892309 1.5280603024 -1.5949254867
H 1.0 -0.8979007560 3.3977883713 -2.3846004947
C 6.0 -1.8717889817 0.8196673435 -1.8586183260
H 1.0 -2.2918936005 1.5311208615 -3.9279353774
H 1.0 -3.0507876049 2.5353927115 -2.6447865714
H 1.0 -2.3609853427 -0.0519933254 -1.4528006502
H 1.0 0.0227143343 1.4005080407 -0.8352064410
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.70 eV):



HOMO (-5.58 eV):



LUMO (+1.01 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] 1-azacyclooct-1-ene (1-アザシクロオクト-1-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-azacyclooct-1-ene (1-アザシクロオクト-1-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 -0.9846755947 2.8311943469 -2.0841964220
C 6.0 -2.3835965361 2.9627589327 -1.7292924181
C 6.0 -0.3656442157 1.7056581292 -2.1335258933
C 6.0 -2.2923694490 -0.0678848588 -1.6972117026
C 6.0 -3.0532446916 1.4151002809 -3.7040073028
C 6.0 -3.3037818437 2.6991325639 -2.9155532593
H 1.0 -3.2086231793 3.5380150841 -3.6173578801
H 1.0 -4.3427983165 2.7132988093 -2.5638614188
H 1.0 -2.5429193531 4.0021386518 -1.4143755774
H 1.0 -2.6471186690 2.3858443964 -0.8429051894
C 6.0 -0.8283674652 0.2832074336 -1.9009053505
H 1.0 -0.2658808334 -0.0640763933 -1.0244851100
H 1.0 -0.4418845461 -0.3001366407 -2.7467968661
C 6.0 -3.1951414531 0.1166751104 -2.9163787020
H 1.0 -3.0055851333 -0.7127145354 -3.6102451459
H 1.0 -4.2380897332 0.0036081849 -2.5941897565
H 1.0 -2.7071516759 0.4405418305 -0.8249332086
H 1.0 -2.3402871242 -1.1320561773 -1.4266361279
H 1.0 -2.0720015863 1.4539958267 -4.1908832601
H 1.0 -3.7777720429 1.3845924650 -4.5285726769
H 1.0 0.7083001829 1.7799369339 -2.3865508803
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.07 eV)



HOMO (-6.01 eV):



LUMO (+0.33 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] 1-azacyclopent-1-ene (1-アザシクロペント-1-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-azacyclopent-1-ene (1-アザシクロペント-1-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 -0.8405670594 2.5921153679 -2.2159590087
C 6.0 -2.2687762234 2.8206872472 -2.5186676382
C 6.0 -0.7416697563 1.3218642553 -1.9878416250
C 6.0 -1.9857468665 0.5070300452 -2.0991909044
C 6.0 -2.8334747275 1.4634377846 -2.9004426560
H 1.0 -2.3770845309 3.5377594746 -3.3378426450
H 1.0 -2.7663315551 3.2275736292 -1.6311750551
H 1.0 -2.6854576776 1.2866253554 -3.9727829976
H 1.0 -3.9027366743 1.3721664793 -2.6885520016
H 1.0 -2.3801907474 0.3141567201 -1.0982696573
H 1.0 -1.7978985587 -0.4356318536 -2.6171255736
H 1.0 0.2028668286 0.8469011252 -1.6863658408
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.07 eV):



HOMO (-6.01 eV):



LUMO (+0.33 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] 1-azacyclohex-1-ene (1-アザシヘキス-1-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-1-ene (1-アザシヘキス-1-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 -1.0635696567 2.5990146095 -2.1100503651
C 6.0 -2.4693724157 2.7951754717 -2.4668360959
C 6.0 -0.7125676523 1.3803064561 -1.8645892865
C 6.0 -1.6331781340 0.1912749600 -1.8919792809
C 6.0 -2.8237004507 0.3474584100 -2.8284442657
H 1.0 -1.9725918744 0.0190369000 -0.8638306864
H 1.0 -1.0433580421 -0.6867499115 -2.1777333192
C 6.0 -2.9231138395 1.7320615382 -3.4528631121
H 1.0 -2.5724669043 3.7824773918 -2.9299550146
H 1.0 -3.0896574667 2.7954984606 -1.5626333365
H 1.0 -2.2929136240 1.7720082535 -4.3502035828
H 1.0 -3.9527744469 1.9223150881 -3.7751023937
H 1.0 -3.7421478853 0.1323193868 -2.2681426968
H 1.0 -2.7782160010 -0.4071215825 -3.6230869400
H 1.0 0.3274108408 1.1899040888 -1.5537568240
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.48 eV):



HOMO (-6.17 eV):



LUMO (+0.38 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/

[GAMESS] 1-azacyclohept-1-ene (1-アザシクロヘプト-1-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-1-ene (1-アザシクロヘプト-1-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 -0.8757923650 2.9423280096 -2.1037252374
C 6.0 -2.2708059699 3.0383325748 -1.7022080307
C 6.0 -0.3168112330 1.7852060262 -2.1830284712
C 6.0 -2.4105428020 0.2244097703 -2.1737627320
C 6.0 -2.9760027482 1.1211191286 -3.2683358702
C 6.0 -3.2072288405 2.5616821018 -2.8062382880
H 1.0 -3.1344655803 3.2265334524 -3.6753189935
H 1.0 -4.2367069343 2.6510197238 -2.4364337256
H 1.0 -3.9316170392 0.7128067003 -3.6187200343
H 1.0 -2.3060340500 1.1120226486 -4.1375070676
H 1.0 -2.4895726256 4.0924339531 -1.4943089901
H 1.0 -2.4475626502 2.5149332243 -0.7555867165
C 6.0 -0.9167306712 0.4204538937 -1.9347818809
H 1.0 -0.6462842490 0.1088069414 -0.9199722926
H 1.0 -0.3768075946 -0.2566391821 -2.6104436143
H 1.0 -2.5744602101 -0.8242953247 -2.4520803660
H 1.0 -2.9675385564 0.3683137914 -1.2399332634
H 1.0 0.7598814099 1.7790516716 -2.4293254276
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.35 eV):



HOMO (-6.15 eV):



LUMO (+0.24 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] 1-azacycloprop-1-ene (1-アザシクロプロプ-1-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-azacycloprop-1-ene (1-アザシクロプロプ-1-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 -0.9118161039 2.6438606690 -2.6833154477
C 6.0 -1.8514294271 1.8271060497 -2.7083719493
C 6.0 -0.9090407432 1.5202366323 -1.7068819228
H 1.0 -1.0208542397 1.8601859028 -0.6863830494
H 1.0 -0.0936452883 0.8299534301 -1.8745478348
H 1.0 -2.7884749666 1.4223595125 -3.0886685236
$END
to here -----

Results of geometrical optimization...
HOMO (-8.14 eV):



HOMO (-7.37 eV):



LUMO (-0.27 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/

[GAMESS] 1-azacyclobut-1-ene (1-アザシクロブト-1-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-azacyclobut-1-ene (1-アザシクロブト-1-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 -0.9910160528 2.4964630729 -2.4211841974
C 6.0 -2.2407061747 1.8600839865 -2.8678979996
C 6.0 -0.7219502157 1.5719733091 -1.5800278092
C 6.0 -1.9442952553 0.7497964276 -1.8776000191
H 1.0 -1.7244020100 -0.2283683477 -2.3094111466
H 1.0 -2.6347923492 0.6642829861 -1.0362801898
H 1.0 -2.2215725066 1.5718209665 -3.9225952206
H 1.0 -3.1282459845 2.4616796770 -2.6537015603
H 1.0 0.0851952137 1.3764796628 -0.8656421535
$END
to here -----

Results of geometrical optimization...
HOMO (-7.89 eV):



HOMO (-6.86 eV):



LUMO (+0.11 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] thiacycloheptane (チアシクロヘプタン)

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 thiacycloheptane (チアシクロヘプタン) 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=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -1.1803335818 1.5252135365 -0.0869633983
C 6.0 -3.4198399736 3.1982481388 0.4260176034
S 16.0 -1.7124159367 3.2596603173 -0.1943911665
C 6.0 -2.2115364797 0.4844093636 -0.5081752634
H 1.0 -0.8036788722 1.3331038770 0.9230381982
H 1.0 -0.3153273259 1.4460502372 -0.7553532431
C 6.0 -4.1335696104 0.8688916855 1.1666107871
C 6.0 -3.6751107797 2.2599247476 1.6002261713
H 1.0 -2.8204256780 2.2057465325 2.2834529945
H 1.0 -4.5002810744 2.6916159709 2.1828118408
H 1.0 -3.6483076074 4.2216735822 0.7449594398
H 1.0 -4.0909219135 2.9833626366 -0.4120941626
C 6.0 -3.0312658557 -0.0539935822 0.6625922056
H 1.0 -3.5036018878 -0.9932534319 0.3462146045
H 1.0 -2.3656164107 -0.3170586427 1.4933897302
H 1.0 -1.6570384244 -0.3704260852 -0.9186059698
H 1.0 -2.8572460172 0.8417487096 -1.3179190356
H 1.0 -4.9165627889 0.9551298355 0.4037556848
H 1.0 -4.6059683427 0.3803929629 2.0289348310
$END
to here -----

Results of geometrical optimization...
HOMO (-5.61 eV):



LUMO (+1.58 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] thiacyclobutane (チアシクロブタン)

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 hiacyclobutane (チアシクロブタン) 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
C 6.0 -1.1863667616 1.4863639404 -0.2208870488
C 6.0 -3.1192251329 2.3538672741 0.4952321498
S 16.0 -2.0288550228 2.9880760541 -0.8220239015
C 6.0 -2.5513825605 0.9341674200 0.2557308400
H 1.0 -3.0912329438 0.3675184940 -0.5149292698
H 1.0 -2.5034762106 0.3028567635 1.1498002767
H 1.0 -4.1926038859 2.4524285590 0.3091069651
H 1.0 -2.8941579730 2.7665043958 1.4840478508
H 1.0 -0.4735364530 1.6800837508 0.5872136238
H 1.0 -0.6930753342 0.8817740661 -0.9874596222
$END
to here -----

Results of geometrical optimization...
HOMO (-5.82 eV):



LUMO (+0.27 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/

[GAMESS] started from 1-phosphacycloprop-2-ene (1-ホスファシクロプロプ-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-phosphacycloprop-2-ene (1-ホスファシクロプロプ-2-エン) was performed at the B3LYP/6-31G(d) level. However a different molecular structure was obtained.

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 -2.4748657981 1.4976925919 -1.0741937161
P 15.0 -2.1131018488 3.1066828372 -0.3762450440
C 6.0 -2.0253938704 1.4366654307 0.1429339296
H 1.0 -2.8095143497 0.8596723965 -1.8638981160
H 1.0 -1.8003101832 0.6869481198 0.8741654711
H 1.0 -2.5602560247 3.5485172983 -1.6448834854
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-4.60 eV):



HOMO (-0.27 eV):



LUMO (+0.19 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/