From owner-chemistry@ccl.net Tue Aug 23 08:23:01 2011 From: "Mina Haghdadi mhaghdadi2:_:yahoo.co.uk" To: CCL Subject: CCL:G: molecular orbital coeficient Message-Id: <-45312-110823023343-11112-8bfiS8nOZVYQF0AvdkhSyA^^^server.ccl.net> X-Original-From: Mina Haghdadi Content-Type: multipart/alternative; boundary="0-1475190182-1314081214=:85967" Date: Tue, 23 Aug 2011 07:33:34 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Mina Haghdadi [mhaghdadi2===yahoo.co.uk] --0-1475190182-1314081214=:85967 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi, I would like know how can I find the molcular orbital=A0coeficients in outp= ut file of Gaussian. Ofcourse I use pop=3Dregular in input file and in out = put file=A0I take this part=A0 =A0 =A0=A0 EIGENVALUES --=A0=A0=A0 -0.38683=A0 -0.35634=A0 -0.34607=A0 -0.33026= =A0 -0.29483 =A0=A0 1 1=A0=A0 C=A0 1S=A0=A0=A0=A0=A0=A0=A0=A0 -0.02238=A0=A0 0.00045=A0 = -0.00002=A0 -0.00042=A0 -0.00029 =A0=A0 2=A0=A0=A0=A0=A0=A0=A0 2S=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.05576=A0 -0.0= 0137=A0=A0 0.00004=A0=A0 0.00017=A0=A0 0.00019 =A0=A0 3=A0=A0=A0=A0=A0=A0=A0 2PX=A0=A0=A0=A0=A0=A0=A0=A0 0.17700=A0=A0 0.0= 1997=A0=A0 0.00119=A0 -0.00327=A0 -0.02460 =A0=A0 4=A0=A0=A0=A0=A0=A0=A0 2PY=A0=A0=A0=A0=A0=A0=A0 -0.03947=A0=A0 0.121= 64=A0=A0 0.00574=A0 -0.00920=A0 -0.14166 =A0=A0 5=A0=A0=A0=A0=A0=A0=A0 2PZ=A0=A0=A0=A0=A0=A0=A0 -0.00320=A0 -0.16973= =A0 -0.00809=A0=A0 0.01784=A0=A0 0.20415 =A0=A0 6=A0=A0=A0=A0=A0=A0=A0 3S=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.05002=A0=A0 0= .01252=A0=A0 0.00071=A0=A0 0.01267=A0 -0.00385 =A0=A0 7=A0=A0=A0=A0=A0=A0=A0 3PX=A0=A0=A0=A0=A0=A0=A0 -0.03736=A0=A0 0.006= 38=A0=A0 0.00066=A0 -0.01027=A0 -0.01634 =A0=A0 8=A0=A0=A0=A0=A0=A0=A0 3PY=A0=A0=A0=A0=A0=A0=A0=A0 0.06700=A0=A0 0.1= 0300=A0=A0 0.00641=A0 -0.01918=A0 -0.13449 =A0=A0 9=A0=A0=A0=A0=A0=A0=A0 3PZ=A0=A0=A0=A0=A0=A0=A0=A0 0.04390=A0 -0.147= 59=A0 -0.00977=A0=A0 0.02527=A0=A0 0.18949 =A0 10 2=A0=A0 C=A0 1S=A0=A0=A0=A0=A0=A0=A0=A0 -0.00989=A0=A0 0.00139=A0=A0= 0.00004=A0 -0.00033=A0 -0.00076 =A0 11=A0=A0=A0=A0=A0=A0=A0 2S=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.01879=A0 -0.002= 42=A0 -0.00005=A0=A0 0.00219=A0=A0 0.00166 =A0 12=A0=A0=A0=A0=A0=A0=A0 2PX=A0=A0=A0=A0=A0=A0=A0=A0 0.01139=A0=A0 0.014= 83=A0=A0 0.00078=A0=A0 0.02370=A0 -0.00989 =A0 13=A0=A0=A0=A0=A0=A0=A0 2PY=A0=A0=A0=A0=A0=A0=A0=A0 0.01944=A0=A0 0.040= 12=A0=A0 0.00259=A0=A0 0.13738=A0 -0.02795 =A0 14=A0=A0=A0=A0=A0=A0=A0 2PZ=A0=A0=A0=A0=A0=A0=A0=A0 0.02065=A0 -0.06147= =A0 -0.00380=A0 -0.20069=A0=A0 0.03882 =A0 15=A0=A0=A0=A0=A0=A0=A0 3S=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.09992=A0 -0.019= 13=A0 -0.00097=A0 -0.00366=A0=A0 0.01288 =A0 16=A0=A0=A0=A0=A0=A0=A0 3PX=A0=A0=A0=A0=A0=A0=A0=A0 0.03224=A0=A0 0.018= 49=A0=A0 0.00080=A0=A0 0.02157=A0 -0.01434 =A0 17=A0=A0=A0=A0=A0=A0=A0 3PY=A0=A0=A0=A0=A0=A0=A0=A0 0.01495=A0=A0 0.022= 31=A0=A0 0.00071=A0=A0 0.11190=A0 -0.01903 =A0 18=A0=A0=A0=A0=A0=A0=A0 3PZ=A0=A0=A0=A0=A0=A0=A0=A0 0.01884=A0 -0.04904= =A0 -0.00208=A0 -0.17542=A0=A0 0.03003 =A0 19 3=A0=A0 C=A0 1S=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.00010=A0 -0.00406=A0 -0= .00017=A0 -0.00178=A0=A0 0.00208 =A0 20=A0=A0=A0=A0=A0=A0=A0 2S=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.00357=A0=A0 0.0= 0641=A0=A0 0.00026=A0=A0 0.00484=A0 -0.00211 =A0 21=A0=A0=A0=A0=A0=A0=A0 2PX=A0=A0=A0=A0=A0=A0=A0=A0 0.00517=A0 -0.02490= =A0 -0.00096=A0=A0 0.01564=A0=A0 0.02312 =A0 22=A0=A0=A0=A0=A0=A0=A0 2PY=A0=A0=A0=A0=A0=A0=A0 -0.00328=A0 -0.04594= =A0 -0.00140=A0=A0 0.14848=A0=A0 0.09448 =A0 23=A0=A0=A0=A0=A0=A0=A0 2PZ=A0=A0=A0=A0=A0=A0=A0=A0 0.00287=A0=A0 0.094= 06=A0=A0 0.00315=A0 -0.20122=A0 -0.14755 =A0 24=A0=A0=A0=A0=A0=A0=A0 3S=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.00635=A0=A0 0.0= 4900=A0=A0 0.00226=A0=A0 0.01737=A0 -0.03383 =A0 25=A0=A0=A0=A0=A0=A0=A0 3PX=A0=A0=A0=A0=A0=A0=A0=A0 0.00497=A0 -0.01706= =A0 -0.00066=A0=A0 0.00953=A0=A0 0.01503 =A0 26=A0=A0=A0=A0=A0=A0=A0 3PY=A0=A0=A0=A0=A0=A0=A0 -0.01261=A0 -0.02788= =A0 -0.00033=A0=A0 0.12999=A0=A0 0.07671 =A0 27=A0=A0=A0=A0=A0=A0=A0 3PZ=A0=A0=A0=A0=A0=A0=A0 -0.00534=A0=A0 0.08964= =A0=A0 0.00281=A0 -0.17202=A0 -0.14328 =A0 28 4=A0=A0 C=A0 1S=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.00211=A0=A0 0.00362=A0= =A0 0.00015=A0=A0 0.00217=A0 -0.00131 =A0 29=A0=A0=A0=A0=A0=A0=A0 2S=A0=A0=A0=A0=A0=A0=A0=A0 -0.00342=A0 -0.01102= =A0 -0.00047=A0 -0.00743=A0=A0 0.00466 =A0 30=A0=A0=A0=A0=A0=A0=A0 2PX=A0=A0=A0=A0=A0=A0=A0 -0.00589=A0=A0 0.00121= =A0=A0 0.00001=A0=A0 0.00023=A0=A0 0.00443 =A0 31=A0=A0=A0=A0=A0=A0=A0 2PY=A0=A0=A0=A0=A0=A0=A0 -0.00663=A0 -0.12446= =A0 -0.00549=A0 -0.03615=A0=A0 0.10450 =A0 32=A0=A0=A0=A0=A0=A0=A0 2PZ=A0=A0=A0=A0=A0=A0=A0 -0.00607=A0=A0 0.15313= =A0=A0 0.00686=A0=A0 0.02301=A0 -0.15387 =A0 33=A0=A0=A0=A0=A0=A0=A0 3S=A0=A0=A0=A0=A0=A0=A0=A0 -0.01343=A0 -0.00474= =A0 -0.00015=A0=A0 0.00145=A0 -0.00147 =A0 34=A0=A0=A0=A0=A0=A0=A0 3PX=A0=A0=A0=A0=A0=A0=A0 -0.01852=A0 -0.04079= =A0 -0.00196=A0 -0.01604=A0=A0 0.03598 =A0 35=A0=A0=A0=A0=A0=A0=A0 3PY=A0=A0=A0=A0=A0=A0=A0 -0.00680=A0 -0.06160= =A0 -0.00288=A0 -0.00720=A0=A0 0.06950 =A0 36=A0=A0=A0=A0=A0=A0=A0 3PZ=A0=A0=A0=A0=A0=A0=A0 -0.00506=A0=A0 0.11383= =A0=A0 0.00554=A0=A0 0.02454=A0 -0.11911 =A0..... but I want to know for example cor C1 what's molecular orbital coeficient? = I want just one number. Snicerely yours M.Haghdadi --0-1475190182-1314081214=:85967 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi,
I would like know how can I find the molcular orbital coeficients= in output file of Gaussian. Ofcourse I use pop=3Dregular in input file and= in out put file I take this part 
 
   EIGENVALUES --    -0.38683  -0.35634&= nbsp; -0.34607  -0.33026  -0.29483
   1 1  = ; C  1S         -0.02238 =   0.00045  -0.00002  -0.00042  -0.00029
  = 2        2S    &nbs= p;     0.05576  -0.00137   0.00004 =   0.00017   0.00019
   3    = ;    2PX         0.1= 7700   0.01997   0.00119  -0.00327  -0.02460<= BR>   4        2PY  =       -0.03947   0.12164   0.0= 0574  -0.00920  -0.14166
   5    = ;    2PZ        -0.00320  -0.16973  -0.00809   0.01784   0.2= 0415
   6        3S &n= bsp;        0.05002   0.01252&= nbsp;  0.00071   0.01267  -0.00385
   7&nb= sp;       3PX     &n= bsp;  -0.03736   0.00638   0.00066  -0.01027&= nbsp; -0.01634
   8        = 3PY         0.06700   0.1= 0300   0.00641  -0.01918  -0.13449
   9&nb= sp;       3PZ     &n= bsp;   0.04390  -0.14759  -0.00977   0.02527&= nbsp;  0.18949
  10 2   C  1S   =       -0.00989   0.00139   0.00004  -0.00033  -0.00076
  11&nbs= p;       2S     &nbs= p;    0.01879  -0.00242  -0.00005   0.00= 219   0.00166
  12      &nb= sp; 2PX         0.01139  = 0.01483   0.00078   0.02370  -0.00989
  1= 3        2PY    &nbs= p;    0.01944   0.04012   0.00259 &= nbsp; 0.13738  -0.02795
  14     &nbs= p;  2PZ         0.02065  = -0.06147  -0.00380  -0.20069   0.03882
  15&nbs= p;       3S     &nbs= p;    0.09992  -0.01913  -0.00097  -0.00366   0.01288
  16     &nb= sp;  3PX         0.03224 =   0.01849   0.00080   0.02157  -0.01434
&n= bsp; 17        3PY   &nbs= p;     0.01495   0.02231   0.00071&= nbsp;  0.11190  -0.01903
  18    &nbs= p;   3PZ         0.01884&= nbsp; -0.04904  -0.00208  -0.17542   0.03003
  = 19 3   C  1S        =   0.00010  -0.00406  -0.00017  -0.00178   0.0= 0208
  20        2S  &= nbsp;       0.00357   0.00641 =   0.00026   0.00484  -0.00211
  21        2PX    &n= bsp;    0.00517  -0.02490  -0.00096   0.= 01564   0.02312
  22      &= nbsp; 2PY        -0.00328  -0.04594=   -0.00140   0.14848   0.09448
  23 &= nbsp;      2PZ      =    0.00287   0.09406   0.00315  -0.20122=   -0.14755
  24        3S&n= bsp;         0.00635   0.= 04900   0.00226   0.01737  -0.03383
  25&n= bsp;       3PX     &= nbsp;   0.00497  -0.01706  -0.00066   0.00953=    0.01503
  26        3PY    &n= bsp;   -0.01261  -0.02788  -0.00033   0.12999=    0.07671
  27       = 3PZ        -0.00534   0.08964=    0.00281  -0.17202  -0.14328
  28 4 &nbs= p; C  1S          0.00211=    0.00362   0.00015   0.00217  -0.00131=
  29        2S   = ;      -0.00342  -0.01102  -0.00047 = ; -0.00743   0.00466
  30     &n= bsp;  2PX        -0.00589 &nbs= p; 0.00121   0.00001   0.00023   0.00443
&= nbsp; 31        2PY        -0.00663  -0.12446 = ; -0.00549  -0.03615   0.10450
  32   = ;     2PZ        -0.= 00607   0.15313   0.00686   0.02301  -0.= 15387
  33        3S  =        -0.01343  -0.00474  -0.00015=    0.00145  -0.00147
  34    &nb= sp;   3PX        -0.01852 = ; -0.04079  -0.00196  -0.01604   0.03598
  35&n= bsp;       3PY     &= nbsp;  -0.00680  -0.06160  -0.00288  -0.00720 &nbs= p; 0.06950
  36        3PZ =        -0.00506   0.11383   0.00554   0.02454  -0.11911
 .....
but I want to know for example cor C1 what's molecular orbital coefici= ent? I want just one number.
Snicerely yours
M.Haghdadi
--0-1475190182-1314081214=:85967-- From owner-chemistry@ccl.net Tue Aug 23 14:15:02 2011 From: "Olexandr Isayev olexandr.isayev%%case.edu" To: CCL Subject: CCL: Registration deadline approaching: 20th CCTCC (October 27-29, 2011) Message-Id: <-45313-110823113241-28982-H6EdebuzLA16BOgi+aSimw..server.ccl.net> X-Original-From: Olexandr Isayev Content-Type: multipart/alternative; boundary=20cf3071ca58774e2104ab2de762 Date: Tue, 23 Aug 2011 10:32:11 -0500 MIME-Version: 1.0 Sent to CCL by: Olexandr Isayev [olexandr.isayev=-=case.edu] --20cf3071ca58774e2104ab2de762 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable 20th Conference on Current Trends in Computational Chemistry (October 27-29= , 2011) We would like to invite you and encourage your students, postdoctoral fellows and colleagues to participate in the 20th anniversary Conference on Current Trends in Computational Chemistry (20th CCTCC) to be held in Jackson, Miss (USA), on October 27-29, 2011. Registration & abstract submission deadline is approaching on **September 1, 2011**. To celebrate two decades of success this CCTCC meeting will gather lectures by two Nobel laureates and twenty five invited speakers who have made prominent contributions to the broad field of computational and quantum chemistry. It will also provide the opportunity to all members of our community, researchers and students, to present and discuss their work through several poster sessions and social events. Contributions in all areas of methods development and applications in theoretical chemistry are welcome. Important Date: Registration and abstract submission is open until September 1, 2011. Venue: As usual the conference will be held at the Hilton Jackson Hotel, Jackson, Miss. (USA). Confirmed list of invited speakers: Misako Aida, Hiroshima University, Japan Axel D. Becke, Dalhousie University, Canada Roberto Cammi, Universita=92 di Parma, Italy Jiali Gao, University of Minnesota, USA Sharon Hammes-Schiffer, Pennsylvania State University, USA Istvan Hargittai, Hungarian Academy of Sciences, Hungary Trygve Helgaker, University of Oslo, Norway Yasuyuki Ishikawa, University of Puerto Rico, USA William Jorgensen, Yale University, USA Miklos Kertesz, Georgetown University, USA Kwang S. Kim, Pohang University of Science and Technology, Korea Walter Kohn, University of California, Santa Barbara, USA Harold W. Kroto, Florida State University, USA William Lester, Jr., University of California, Berkeley, USA Hans Lischka, University of Vienna, Austria William H. Miller, University of California, Berkeley, USA Keiji Morokuma, Emory University, USA Hiroshi Nakatsuji, Quantum Chemistry Research Institute, Japan Vincent Ortiz, Auburn University, USA Manthos Papadopoulos, National Hellenic Research Foundation, Greece Peter Politzer, University of New Orleans, USA Peter Pulay, University of Arkansas, USA Henry F. Schaefer III, University of Georgia, USA George C. Schatz, Northwestern University, USA Harold A. Scheraga, Cornell University, USA H. Bernhard Schlegel, Wayne State University, USA Bobby G. Sumpter, Oak Ridge National Laboratory, USA All details about registration, abstracts and housing may be found at http://cctcc.icnanotox.org Questions? Email us at cctcc__icnanotox.org Please also feel free to forward this invitation to any potentially interested colleagues. We look forward to seeing you in Jackson this Fall! On behalf of the Organizing Committee, Olexandr Isayev ________________________________ Olexandr Isayev, Ph.D. Department of Chemistry Case Western Reserve University 10900 Euclid Avenue Cleveland, OH 44106-7078 USA Phone: 769 218-9812 Fax: 216 368-3006 http://olexandrisayev.com --20cf3071ca58774e2104ab2de762 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable 20th Conference on Current Trends in Computational Chemistry (October 27-29= , 2011)
=A0
We would like to invite you and encourage your students, postdoctoral=20 fellows and colleagues to participate in the 20th anniversary Conference on Current Trends in Computational Chemistry (20th CCTCC)=20 to be held in Jackson, Miss (USA), on October 27-29, 2011. Registration=20 & abstract submission deadline is approaching on **September 1, 2011**.=
=A0
To celebrate two decades of success this CCTCC meeting will gather lectures by two Nobel laureates and twenty five=20 invited speakers who have made prominent contributions to the broad=20 field of computational and quantum chemistry. It will also provide the=20 opportunity to all members of our community, researchers and students,=20 to present and discuss their work through several poster sessions and=20 social events. Contributions in all areas of methods development and=20 applications in theoretical chemistry are welcome.
=A0
Important Date:
Registration and abstract submission is open unti= l September 1, 2011.
=A0
Venue:
As usual the conference will be he= ld at the Hilton Jackson Hotel, Jackson, Miss. (USA).
=A0
Confirmed list of invited speakers:
Misako Aida, Hiroshima Univer= sity, Japan
Axel D. Becke, Dalhousie University, Canada
Roberto Cammi= , Universita=92 di Parma, Italy
Jiali Gao, University of Minnesota, USA<= br> Sharon Hammes-Schiffer, Pennsylvania State University, USA
Istvan Hargit= tai, Hungarian Academy of Sciences, Hungary
Trygve Helgaker, University = of Oslo, Norway
Yasuyuki Ishikawa, University of Puerto Rico, USA
William Jorgensen, Yale University, USA
Miklos Kertesz, Georgetown Unive= rsity, USA
Kwang S. Kim, Pohang University of Science and Technology, Ko= rea
Walter Kohn, University of California, Santa Barbara, USA
Harold = W. Kroto, Florida State University, USA
William Lester, Jr., University of California, Berkeley, USA
Hans Lischk= a, University of Vienna, Austria
William H. Miller, University of Califo= rnia, Berkeley, USA
Keiji Morokuma, Emory University, USA
Hiroshi Nak= atsuji, Quantum Chemistry Research Institute, Japan
Vincent Ortiz, Auburn University, USA
Manthos Papadopoulos, National Hel= lenic Research Foundation, Greece
Peter Politzer, University of New Orle= ans, USA
Peter Pulay, University of Arkansas, USA
Henry F. Schaefer I= II, University of Georgia, USA
George C. Schatz, Northwestern University, USA
Harold A. Scheraga, Corne= ll University, USA
H. Bernhard Schlegel, Wayne State University, USA
= Bobby G. Sumpter, Oak Ridge National Laboratory, USA
=A0
All details = about registration, abstracts and housing may be found at http://cctcc.icnanoto= x.org
=A0
Questions? Email us at cctcc__icnanotox.org
=A0
Please also feel= free to forward this invitation to any potentially interested colleagues.<= br> =A0
We look forward to seeing you in Jackson this Fall!
=A0

On behalf of the Organizing Committee,
Olexandr Isayev

________________________________
Olexandr Isayev= , Ph.D.
=A0
Department of Chemistry
Case Western Reserve Universit= y
10900 Euclid Avenue
Cleveland, OH 44106-7078 USA

Phone:=A0=A0 769 218-9812
Fax:=A0 = =A0 =A0=A0 216 368-3006

http://olexand= risayev.com
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