自然电子轨道NBO分析方法Word文件下载.docx
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0,1
C
C,1,CC
H,1,CH,2,HCC
H,1,CH,2,HCC,3,180.,0
H,2,CH,1,HCC,3,180.,0
H,2,CH,1,HCC,4,180.,0
CC=1.31477
CH=1.07363
HCC=121.8867
EnteringLink1=C:
\G03W\l1.exePID=2100.
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Citethisworkas:
Gaussian03,RevisionB.01,
M.J.Frisch,G.W.Trucks,H.B.Schlegel,G.E.Scuseria,
M.A.Robb,J.R.Cheeseman,J.A.Montgomery,Jr.,T.Vreven,
K.N.Kudin,J.C.Burant,J.M.Millam,S.S.Iyengar,J.Tomasi,
V.Barone,B.Mennucci,M.Cossi,G.Scalmani,N.Rega,
G.A.Petersson,H.Nakatsuji,M.Hada,M.Ehara,K.Toyota,
R.Fukuda,J.Hasegawa,M.Ishida,T.Nakajima,Y.Honda,O.Kitao,
H.Nakai,M.Klene,X.Li,J.E.Knox,H.P.Hratchian,J.B.Cross,
C.Adamo,J.Jaramillo,R.Gomperts,R.E.Stratmann,O.Yazyev,
A.J.Austin,R.Cammi,C.Pomelli,J.W.Ochterski,P.Y.Ayala,
K.Morokuma,G.A.Voth,P.Salvador,J.J.Dannenberg,
V.G.Zakrzewski,S.Dapprich,A.D.Daniels,M.C.Strain,
O.Farkas,D.K.Malick,A.D.Rabuck,K.Raghavachari,
J.B.Foresman,J.V.Ortiz,Q.Cui,A.G.Baboul,S.Clifford,
J.Cioslowski,B.B.Stefanov,G.Liu,A.Liashenko,P.Piskorz,
I.Komaromi,R.L.Martin,D.J.Fox,T.Keith,M.A.Al-Laham,
C.Y.Peng,A.Nanayakkara,M.Challacombe,P.M.W.Gill,
B.Johnson,W.Chen,M.W.Wong,C.Gonzalez,andJ.A.Pople,
Gaussian,Inc.,PittsburghPA,2003.
*********************************************
Gaussian03:
x86-Win32-G03RevB.013-Mar-2003
22-Dec-2014
%mem=32mb
Defaultroute:
MaxDisk=2000MB
----------------------
#pb3lyp/3-21Gpop=NBO
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,32=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1,7;
99/5=1,9=1/99;
LeaveLink1atMonDec2210:
12:
152014,MaxMem=4194304cpu:
0.0
(EnterC:
\G03W\l101.exe)
----------------------------
TheNBOanalysisofethylene
SymbolicZ-matrix:
Charge=0Multiplicity=1
C
C1CC
H1CH2HCC
H1CH2HCC3180.0
H2CH1HCC3180.0
H2CH1H