丙醇高斯程序应用.docx
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丙醇高斯程序应用
高斯程序应用
用HyperChem程序画丙醇分子图：
设置工作环境：
格式转化：
分子构型进行优化（opt）：
优化结果输出：
EnteringLink1=F:
\G94W\l1.exePID=5608.
Copyright（c）1988,1990,1992,1993,1995Gaussian,Inc.
AllRightsReserved.
ThisispartoftheGaussian94（TM）systemofprograms.Itis
basedonthetheGaussian92（TM）system（copyright1992
Gaussian,Inc.）,theGaussian90（TM）system（copyright1990
Gaussian,Inc.）,theGaussian88（TM）system（copyright1988
Gaussian,Inc.）,theGaussian86（TM）system（copyright1986
CarnegieMellonUniversity）,andtheGaussian82（TM）system
（copyright1983CarnegieMellonUniversity）.Gaussianisa
federallyregisteredtrademarkofGaussian,Inc.
Thissoftwareisprovidedunderwrittenlicenseandmaybe
used,copied,transmitted,orstoredonlyinaccordwiththat
writtenlicense.
ThefollowinglegendisapplicableonlytoUSGovernment
contractsunderDFARS:
RESTRICTEDRIGHTSLEGEND
Use,duplicationordisclosurebytheUSGovernmentissubject
torestrictionsassetforthinsubparagraph（c）
（1）（ii）ofthe
RightsinTechnicalDataandComputerSoftwareclauseatDFARS
252.227-7013.
Gaussian,Inc.
CarnegieOfficePark,Building6,Pittsburgh,PA15106USA
ThefollowinglegendisapplicableonlytoUSGovernment
contractsunderFAR:
RESTRICTEDRIGHTSLEGEND
Use,reproductionanddisclosurebytheUSGovernmentissubject
torestrictionsassetforthinsubparagraph（c）ofthe
CommercialComputerSoftware-RestrictedRightsclauseatFAR
52.227-19.
Gaussian,Inc.
CarnegieOfficePark,Building6,Pittsburgh,PA15106USA
---------------------------------------------------------------
Warning--Thisprogrammaynotbeusedinanymannerthat
competeswiththebusinessofGaussian,Inc.orwillprovide
assistancetoanycompetitorofGaussian,Inc.Thelicensee
ofthisprogramisprohibitedfromgivinganycompetitorof
Gaussian,Inc.accesstothisprogram.Byusingthisprogram,
theuseracknowledgesthatGaussian,Inc.isengagedinthe
businessofcreatingandlicensingsoftwareinthefieldof
computationalchemistryandrepresentsandwarrantstothe
licenseethatitisnotacompetitorofGaussian,Inc.andthat
itwillnotusethisprograminanymannerprohibitedabove.
---------------------------------------------------------------
Citethisworkas:
Gaussian94,RevisionE.1,
M.J.Frisch,G.W.Trucks,H.B.Schlegel,P.M.W.Gill,
B.G.Johnson,M.A.Robb,J.R.Cheeseman,T.Keith,
G.A.Petersson,J.A.Montgomery,K.Raghavachari,
M.A.Al-Laham,V.G.Zakrzewski,J.V.Ortiz,J.B.Foresman,
J.Cioslowski,B.B.Stefanov,A.Nanayakkara,M.Challacombe,
C.Y.Peng,P.Y.Ayala,W.Chen,M.W.Wong,J.L.Andres,
E.S.Replogle,R.Gomperts,R.L.Martin,D.J.Fox,
J.S.Binkley,D.J.Defrees,J.Baker,J.P.Stewart,
M.Head-Gordon,C.Gonzalez,andJ.A.Pople,
Gaussian,Inc.,PittsburghPA,1995.
*********************************************
Gaussian94:
x86-Win32-G94RevE.123-Nov-1996
12-Jan-1911
*********************************************
---------------
#HF/6-31G*opt
---------------
1/18=20,38=1/1,3;
2/9=110,12=2,17=6,18=5/2;
3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3;
4//1;
5/5=2,38=4/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1//3
（1）;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3;
4/5=5,16=2/1;
5/5=2,38=4/2;
7//1,2,3,16;
1//3（-5）;
2/9=110/2;
3/5=1,6=6,7=1,11=9,25=1,30=1,39=1/1,3;
6/7=2,8=2,9=2,10=2,28=1/1;
99/9=1/99;
----
丙醇
----
SymbolicZ-matrix:
Charge=0Multiplicity=1
C
C1R2
H1R32A3
H1R42A43D40
H1R42A43-D40
C2R61A63180.0
H2R71A73D70
H2R71A73-D70
O6R92A91180.0
H6R102A101D100
H6R102A101-D100
H9R126A122180.0
Variables:
R21.54
R31.09021
R41.08951
R61.54029
R71.09032
R91.43
R101.08985
R120.95991
A3109.44878
A4109.46169
A6109.49368
A7109.50249
A9109.49368
A10109.40677
A12109.47314
D4119.95934
D759.99236
D1059.9767
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Bernyoptimization.
Initializationpass.
----------------------------
!
InitialParameters!
!
（AngstromsandDegrees）!
-------------------------------------------------
!
NameDefinitionValueDerivativeInfo.!
-----------------------------------------------------------------------------
!
R1R（2,1）1.54estimateD2E/DX2!
!
R2R（3,1）1.0902estimateD2E/DX2!
!
R3R（4,1）1.0895estimateD2E/DX2!
!
R4R（5,1）1.0895estimateD2E/DX2!
!
R5R（6,2）1.5403estimateD2E/DX2!
!
R6R（7,2）1.0903estimateD2E/DX2!
!
R7R（8,2）1.0903estimateD2E/DX2!
!
R8R（9,6）1.43estimateD2E/DX2!
!
R9R（10,6）1.0898estimateD2E/DX2!
!
R10R（11,6）1.0898estimateD2E/DX2!
!
R11R（12,9）0.9599estimateD2E/DX2!
!
A1A（2,1,3）109.4488estimateD2E/DX2!
!
A2A（2,1,4）109.4617estimateD2E/DX2!
!
A3A（3,1,4）109.454estimateD2E/DX2!
!
A4A（2,1,5）109.4617estimateD2E/DX2!
!
A5A（3,1,5）109.454estimateD2E/DX2!
!
A6A（4,1,5）109.5471estimateD2E/DX2!
!
A7A（1,2,6）109.4937estimateD2E/DX2!
!
A8A（1,2,7）109.5025estimateD2E/DX2!
!
A9A（6,2,7）109.4506estimateD2E/DX2!
!
A10A（1,2,8）109.5025estimateD2E/DX2!
!
A11A（6,2,8）109.4506estimateD2E/DX2!
!
A12A（7,2,8）109.4275estimateD2E/DX2!
!
A13A（2,6,9）109.4937estimateD2E/DX2!
!
A14A（2,6,10）109.4068estimateD2E/DX2!
!
A15A（9,6,10）109.5113estimateD2E/DX2!
!
A16A（2,6,11）109.4068estimateD2E/DX2!
!
A17A（9,6,11）109.5113estimateD2E/DX2!
!
A18A（10,6,11）109.4975estimateD2E/DX2!
!
A19A（6,9,12）109.4731estimateD2E/DX2!
!
D1D（6,2,1,3）180.estimateD2E/DX2!
!
D2D（6,2,1,4）-60.0407estimateD2E/DX2!
!
D3D（6,2,1,5）60.0407estimateD2E/DX2!
!
D4D（7,2,1,3）59.9924estimateD2E/DX2!
!
D5D（7,2,1,4）179.9517estimateD2E/DX2!
!
D6D（7,2,1,5）-59.967estimateD2E/DX2!
!
D7D（8,2,1,3）-59.9924estimateD2E/DX2!
!
D8D（8,2,1,4）59.967estimateD2E/DX2!
!
D9D（8,2,1,5）179.9517estimateD2E/DX2!
!
D10D（9,6,2,1）180.estimateD2E/DX2!
!
D11D（9,6,2,7）-59.9606estimateD2E/DX2!
!
D12D（9,6,2,8）59.9606estimateD2E/DX2!
!
D13D（10,6,2,1）59.9767estimateD2E/DX2!
!
D14D（10,6,2,7）179.9839estimateD2E/DX2!
!
D15D（10,6,2,8）-60.0627estimateD2E/DX2!
!
D16D（11,6,2,1）-59.9767estimateD2E/DX2!
!
D17D（11,6,2,7）60.0627estimateD2E/DX2!
!
D18D（11,6,2,8）179.9839estimateD2E/DX2!
!
D19D（12,9,6,2）180.estimateD2E/DX2!
!
D20D（12,9,6,10）-60.0407estimateD2E/DX2!
!
D21D（12,9,6,11）60.0407estimateD2E/DX2!
-----------------------------------------------------------------------------
TrustRadius=3.00E-01FncErr=1.00E-07GrdErr=1.00E-07
Numberofstepsinthisrun=61maximumallowednumberofsteps=100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Inputorientation:
----------------------------------------------------------
CenterAtomicCoordinates（Angstroms）
NumberNumberXYZ
----------------------------------------------------------
16.000000.000000.000000
26.000000.0000001.540000
311.028000.000000-.363000
41-.513000-.890000-.363000
51-.513000.890000-.363000
66-1.452000.0000002.054000
71.514000.8900001.904000
81.514000-.8900001.904000
98-1.452000.0000003.484000
101-1.965000-.8900001.690000
111-1.965000.8900001.690000
121-2.357000.0000003.804000
----------------------------------------------------------
Distancematrix（angstroms）:
12345
1C.000000
2C1.540000.000000
3H1.0902082.162913.000000
4H1.0895132.1625631.779545.000000
5H1.0895132.1625631.7795451.780000.000000
6C2.5153971.5402923.4629882.7414802.741480
7H2.1636801.0903172.4890933.0598072.488778
8H2.1636801.0903172.4890932.4887783.059807
9O3.7744622.4264054.5770964.0587234.058723
10H2.7403332.1623663.7369722.5145803.080830
11H2.7403332.1623663.7369723.0808302.514580
12H4.4750273.2682025.3686234.6428794.642879
678910
6C.000000
7H2.163274.000000
8H2.1632741.780000.000000
9O1.4300002.6746322.674632.000000
10H1.0898463.0593522.4882202.067294.000000
11H1.0898462.4882203.0593522.0672941.780000
12H1.9701593.5559443.555944.9599092.326964
1112
11H.000000
12H2.326964.000000
StoichiometryC3H8O
FrameworkgroupCS[SG（C3H2O）,X（H6）]
Deg.offreedom18
FullpointgroupCSNOp2
LargestAbeliansubgroupCSNOp2
LargestconciseAbeliansubgroupCSNOp2
Standardorientation:
----------------------------------------------------------
CenterAtomicCoordinates（Angstroms）
NumberNumberXYZ
----------------------------------------------------------
16-.7525001.745265.000000
26-.752500.205265.000000
31-1.7805002.108265.000000
41-.2395002.108265.890000
51-.2395002.108265-.890000
66.699500-.308735.000000
71-1.266500-.158735-.890000
81-1.266500-.158735.890000
98.699500-1.738735.000000
1011.212500.055265.890000
1111.212500.055265-.890000
1211.604500-2.058735.000000
----------------------------------------------------------
Rotationalconstants（GHZ）:
26.19320113.77936923.5233968
Isotopes:
C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1,O-16,H-1,H-1,H-1
Standardbasis:
6-31G（d）（6D,7F）
Thereare54symmetryadaptedbasisfunctionsofA'symmetry.
Thereare22symmetryadaptedbasisfunctionsofA"symmetry.
Crudeestimateofintegralsetexpansionfromredundantintegrals=1.505.
Integralbufferswillbe262144wordslong.
Raffenetti1integralformat.
Two-electronintegralsymmetryisturnedon.
76basisfunctions144pr
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