From owner-chemistry@ccl.net Fri Feb 10 09:04:01 2012
From: "Saman Mandegar mandegar_saman]~[yahoo.com" <owner-chemistry(!)server.ccl.net>
To: CCL
Subject: CCL: differenence between energy gap in DFT and HF
Message-Id: <-46278-120210090209-21817-AreCK9YjsV+Rt9KGX3AzSg(!)server.ccl.net>
X-Original-From: "Saman  Mandegar" <mandegar_saman]^[yahoo.com>
Date: Fri, 10 Feb 2012 09:02:08 -0500


Sent to CCL by: "Saman  Mandegar" [mandegar_saman ~~ yahoo.com]
Dear ALl,

I would like to generate the orbitals for using in a CASSCF calculation. I 
I have read following statement. but I am not pretty sure I understand it  fully. and what is the difference between KS orbitals an  HF and which one is better to use as initial orbitals for CASSCF calculations?

"The orbital energy differences in Kohn Sham are more nearly like excitation energies which the equivalent quantities in Hartree Fock correspond to the electron detachment/attachment. This is why DFT is almost invariably better that Hartree Fock for generating the orbital for using in the active space in CASSCF."

I would be very happy if any body could explain this in details.
Many thanks for your comments in advance.

Saman


From owner-chemistry@ccl.net Fri Feb 10 09:55:00 2012
From: "Jens Spanget-Larsen spanget__ruc.dk" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL:G: Frequency in internal coordinate
Message-Id: <-46279-120210042400-14180-SBgfL4AAwvdLnfLZmnNIzQ|,|server.ccl.net>
X-Original-From: Jens Spanget-Larsen <spanget..ruc.dk>
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Date: Fri, 10 Feb 2012 10:23:50 +0100
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Sent to CCL by: Jens Spanget-Larsen [spanget[*]ruc.dk]
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Dear Partha,
I enclose an example of a G09 run on H2O with freq(internal). As you see 
in the part of the output listed below, you get an analysis of the three 
vibrational modes in terms of internal coordinates (nuclear distances 
and angle) and percentage contributions.
Yours, Jens >--<

  ******************************************
  Gaussian 09:  IA32W-G09RevB.01 12-Aug-2010
                 10-Feb-2012
  ******************************************
  ------------------------------
  #T B3LYP/6-31G* freq(internal)
  ------------------------------
  ----------
  Water, H2O
  ----------
  O                    0     0.        0.        0.08212
  H                    0     0.        0.76156  -0.51661
  H                    0     0.       -0.76156  -0.51661

                            ----------------------------
                            !    Initial Parameters    !
                            ! (Angstroms and Degrees)  !
  --------------------------                            
--------------------------
  ! Name  Definition              Value          Derivative 
Info.                !
  --------------------------------------------------------------------------------
  ! R1    R(1,2)                  0.9687         calculate D2E/DX2 
analytically  !
  ! R2    R(1,3)                  0.9687         calculate D2E/DX2 
analytically  !
  ! A1    A(2,1,3)              103.6519         calculate D2E/DX2 
analytically  !
  --------------------------------------------------------------------------------

                          Standard orientation:
  ---------------------------------------------------------------------
  Center     Atomic      Atomic             Coordinates (Angstroms)
  Number     Number       Type             X           Y           Z
  ---------------------------------------------------------------------
       1          8           0        0.000000    0.000000    0.119746
       2          1           0        0.000000    0.761558   -0.478983
       3          1           0        0.000000   -0.761558   -0.478983
  ---------------------------------------------------------------------

  Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
  activities (A**4/AMU), depolarization ratios for plane and unpolarized
  incident light, reduced masses (AMU), force constants (mDyne/A),
  and normal coordinates:
                      1                      2                      3
                     A1                     A1                     B2
  Frequencies --  1713.0841              3727.4759              3849.5164
  Red. masses --     1.0825                 1.0454                 1.0810
  Frc consts  --     1.8717                 8.5574                 9.4383
  IR Inten    --    75.7872                 1.6946                19.3828
   Atom  AN      X      Y      Z        X      Y      Z        X      
Y      Z
      1   8     0.00   0.00   0.07     0.00   0.00   0.05     0.00   
0.07   0.00
      2   1     0.00  -0.43  -0.56     0.00   0.58  -0.40     0.00  
-0.55   0.44
      3   1     0.00   0.43  -0.56     0.00  -0.58  -0.40     0.00  
-0.55  -0.44

                            ----------------------------
                            ! Normal Mode     1        !
  --------------------------                            
--------------------------
  ! Name  Definition              Value          Relative Weight 
(%)             !
  --------------------------------------------------------------------------------
  ! R1    R(1,2)                  0.0527                  
5.6                    !
  ! R2    R(1,3)                  0.0527                  
5.6                    !
  ! A1    A(2,1,3)               -0.8311                 
88.7                    !
  --------------------------------------------------------------------------------
                            ----------------------------
                            ! Normal Mode     2        !
  --------------------------                            
--------------------------
  ! Name  Definition              Value          Relative Weight 
(%)             !
  --------------------------------------------------------------------------------
  ! R1    R(1,2)                  0.7355                 
49.7                    !
  ! R2    R(1,3)                  0.7355                 
49.7                    !
  --------------------------------------------------------------------------------
                            ----------------------------
                            ! Normal Mode     3        !
  --------------------------                            
--------------------------
  ! Name  Definition              Value          Relative Weight 
(%)             !
  --------------------------------------------------------------------------------
  ! R1    R(1,2)                 -0.7603                 
50.0                    !
  ! R2    R(1,3)                  0.7603                 
50.0                    !
  --------------------------------------------------------------------------------

  Job cpu time:  0 days  0 hours  0 minutes  4.0 seconds.
  Normal termination of Gaussian 09 at Fri Feb 10 10:20:44 2012.

   ------------------------------------------------------
   JENS SPANGET-LARSEN         Office:      +45 4674 2710
   Dept. of Science (18.1)     Fax:         +45 4674 3011
   Roskilde University         Mobile:      +45 2320 6246
   P.O.Box 260                 E-Mail:     spanget/./ruc.dk
   DK-4000 Roskilde, Denmark   http://www.ruc.dk/~spanget
   ------------------------------------------------------


On 2/9/2012 18:42, partha kundu partha1kundu(a)gmail.com wrote:
> Dear All,
> I want to calculate the freqency in G09 in terms of  internal 
> coordinates so that I can get the contribution of each motion in terms 
> of percentage.I know I have to use ModRedundant and IntModes keyword, 
> but after several trial I failed to do so. Can anybody help me in 
> doing so with an example of a small molecule.
> My inputs are:
> %chk=z.chk
> # opt=ModRedundant  hf/3-21g
> Title Card Required
> 0 1
> Mol. Spec.
> &
> %chk=z.chk
> # freq=(IntModes,raman) hf/3-21g geom=check
> Title Card Required
> 0 1
>
> Partha




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    <font size="-1"><font face="Courier New, Courier, monospace">Dear
        Partha, <br>
        I enclose an example of a G09 run on H2O with freq(internal). As
        you see in the part of the output listed below, you get an
        analysis of the three vibrational modes in terms of internal
        coordinates (nuclear distances and angle) and percentage
        contributions.<br>
        Yours, Jens &gt;--&lt; <br>
        &nbsp;<br>
        &nbsp;******************************************<br>
        &nbsp;Gaussian 09:&nbsp; IA32W-G09RevB.01 12-Aug-2010<br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 10-Feb-2012 <br>
        &nbsp;******************************************<br>
        &nbsp;------------------------------<br>
        &nbsp;#T B3LYP/6-31G* freq(internal)<br>
        &nbsp;------------------------------<br>
        &nbsp;----------<br>
        &nbsp;Water, H2O<br>
        &nbsp;----------<br>
        &nbsp;O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp; 0.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.08212 <br>
        &nbsp;H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp; 0.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.76156&nbsp; -0.51661 <br>
        &nbsp;H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp; 0.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.76156&nbsp; -0.51661 <br>
        <br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ----------------------------<br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !&nbsp;&nbsp;&nbsp; Initial Parameters&nbsp;&nbsp;&nbsp; !<br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ! (Angstroms and Degrees)&nbsp; !<br>
        &nbsp;--------------------------&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        --------------------------<br>
        &nbsp;! Name&nbsp; Definition&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Value&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Derivative
        Info.&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>
&nbsp;--------------------------------------------------------------------------------<br>
        &nbsp;! R1&nbsp;&nbsp;&nbsp; R(1,2)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.9687&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; calculate
        D2E/DX2 analytically&nbsp; !<br>
        &nbsp;! R2&nbsp;&nbsp;&nbsp; R(1,3)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.9687&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; calculate
        D2E/DX2 analytically&nbsp; !<br>
        &nbsp;! A1&nbsp;&nbsp;&nbsp; A(2,1,3)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 103.6519&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; calculate
        D2E/DX2 analytically&nbsp; !<br>
&nbsp;--------------------------------------------------------------------------------<br>
        <br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Standard
        orientation:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <br>
&nbsp;---------------------------------------------------------------------<br>
        &nbsp;Center&nbsp;&nbsp;&nbsp;&nbsp; Atomic&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Atomic&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Coordinates
        (Angstroms)<br>
        &nbsp;Number&nbsp;&nbsp;&nbsp;&nbsp; Number&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Type&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; X&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        Y&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Z<br>
&nbsp;---------------------------------------------------------------------<br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000&nbsp;&nbsp;&nbsp; 0.000000&nbsp;&nbsp;&nbsp;
        0.119746<br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000&nbsp;&nbsp;&nbsp; 0.761558&nbsp;&nbsp;
        -0.478983<br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000&nbsp;&nbsp; -0.761558&nbsp;&nbsp;
        -0.478983<br>
&nbsp;---------------------------------------------------------------------<br>
        <br>
        &nbsp;Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman
        scattering<br>
        &nbsp;activities (A**4/AMU), depolarization ratios for plane and
        unpolarized<br>
        &nbsp;incident light, reduced masses (AMU), force constants
        (mDyne/A),<br>
        &nbsp;and normal coordinates:<br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        2&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3<br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; A1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        A1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; B2<br>
        &nbsp;Frequencies --&nbsp; 1713.0841&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3727.4759&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        3849.5164<br>
        &nbsp;Red. masses --&nbsp;&nbsp;&nbsp;&nbsp; 1.0825&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        1.0454&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.0810<br>
        &nbsp;Frc consts&nbsp; --&nbsp;&nbsp;&nbsp;&nbsp; 1.8717&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        8.5574&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9.4383<br>
        &nbsp;IR Inten&nbsp;&nbsp;&nbsp; --&nbsp;&nbsp;&nbsp; 75.7872&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.6946&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        19.3828<br>
        &nbsp; Atom&nbsp; AN&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; X&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Y&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Z&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; X&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Y&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Z&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        X&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Y&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Z<br>
        &nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp; 8&nbsp;&nbsp;&nbsp;&nbsp; 0.00&nbsp;&nbsp; 0.00&nbsp;&nbsp; 0.07&nbsp;&nbsp;&nbsp;&nbsp; 0.00&nbsp;&nbsp; 0.00&nbsp;&nbsp; 0.05&nbsp;&nbsp;&nbsp;&nbsp;
        0.00&nbsp;&nbsp; 0.07&nbsp;&nbsp; 0.00<br>
        &nbsp;&nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp; 0.00&nbsp; -0.43&nbsp; -0.56&nbsp;&nbsp;&nbsp;&nbsp; 0.00&nbsp;&nbsp; 0.58&nbsp; -0.40&nbsp;&nbsp;&nbsp;&nbsp;
        0.00&nbsp; -0.55&nbsp;&nbsp; 0.44<br>
        &nbsp;&nbsp;&nbsp;&nbsp; 3&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp; 0.00&nbsp;&nbsp; 0.43&nbsp; -0.56&nbsp;&nbsp;&nbsp;&nbsp; 0.00&nbsp; -0.58&nbsp; -0.40&nbsp;&nbsp;&nbsp;&nbsp;
        0.00&nbsp; -0.55&nbsp; -0.44<br>
        &nbsp;<br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ----------------------------<br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ! Normal Mode&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>
        &nbsp;--------------------------&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        --------------------------<br>
        &nbsp;! Name&nbsp; Definition&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Value&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Relative Weight
        (%)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>
&nbsp;--------------------------------------------------------------------------------<br>
        &nbsp;! R1&nbsp;&nbsp;&nbsp; R(1,2)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.0527&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        5.6&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>
        &nbsp;! R2&nbsp;&nbsp;&nbsp; R(1,3)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.0527&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        5.6&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>
        &nbsp;! A1&nbsp;&nbsp;&nbsp; A(2,1,3)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.8311&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        88.7&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>
&nbsp;--------------------------------------------------------------------------------<br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ----------------------------<br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ! Normal Mode&nbsp;&nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>
        &nbsp;--------------------------&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        --------------------------<br>
        &nbsp;! Name&nbsp; Definition&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Value&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Relative Weight
        (%)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>
&nbsp;--------------------------------------------------------------------------------<br>
        &nbsp;! R1&nbsp;&nbsp;&nbsp; R(1,2)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.7355&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        49.7&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>
        &nbsp;! R2&nbsp;&nbsp;&nbsp; R(1,3)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.7355&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        49.7&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>
&nbsp;--------------------------------------------------------------------------------<br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ----------------------------<br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ! Normal Mode&nbsp;&nbsp;&nbsp;&nbsp; 3&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>
        &nbsp;--------------------------&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        --------------------------<br>
        &nbsp;! Name&nbsp; Definition&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Value&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Relative Weight
        (%)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>
&nbsp;--------------------------------------------------------------------------------<br>
        &nbsp;! R1&nbsp;&nbsp;&nbsp; R(1,2)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.7603&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        50.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>
        &nbsp;! R2&nbsp;&nbsp;&nbsp; R(1,3)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.7603&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        50.0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>
&nbsp;--------------------------------------------------------------------------------<br>
        <br>
        &nbsp;Job cpu time:&nbsp; 0 days&nbsp; 0 hours&nbsp; 0 minutes&nbsp; 4.0 seconds.<br>
        &nbsp;Normal termination of Gaussian 09 at Fri Feb 10 10:20:44 2012.<br>
      </font></font><br>
    <pre class="moz-signature" cols="72">  ------------------------------------------------------
  JENS SPANGET-LARSEN         Office:      +45 4674 2710
  Dept. of Science (18.1)     Fax:         +45 4674 3011
  Roskilde University         Mobile:      +45 2320 6246
  P.O.Box 260                 E-Mail:     <a class="moz-txt-link-abbreviated" href="mailto:spanget/./ruc.dk">spanget/./ruc.dk</a>
  DK-4000 Roskilde, Denmark   <a class="moz-txt-link-freetext" href="http://www.ruc.dk/~spanget">http://www.ruc.dk/~spanget</a>
  ------------------------------------------------------</pre>
    <br>
    On 2/9/2012 18:42, partha kundu partha1kundu(a)gmail.com wrote:
    <blockquote
cite="mid:-id%233dt-46272-120209124325-25783-oaST1ZfkIX5ERrKFo8gb9g/./server.ccl.net"
      type="cite">
      <div>Dear All,</div>
      <div>I want to calculate the freqency in G09 in terms of &nbsp;internal
        coordinates so that I can get the contribution of each motion in
        terms of percentage.I know I have to use ModRedundant and
        IntModes keyword, but after several trial I failed to do so. Can
        anybody help me in doing so with an example of a small molecule.</div>
      <div>My inputs are:</div>
      <div>%chk=z.chk<br>
        # opt=ModRedundant &nbsp;hf/3-21g</div>
      <div>&nbsp;</div>
      <div>Title Card Required</div>
      <div>&nbsp;</div>
      <div>0 1</div>
      <div>&nbsp;</div>
      <div>Mol. Spec.</div>
      <div>&nbsp;</div>
      <div>&nbsp;</div>
      <div>&amp;</div>
      <div>&nbsp;</div>
      <div>%chk=z.chk<br>
        # freq=(IntModes,raman) hf/3-21g geom=check</div>
      <div>Title Card Required</div>
      <div>0 1</div>
      <div><br clear="all">
        Partha </div>
    </blockquote>
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From owner-chemistry@ccl.net Fri Feb 10 10:30:00 2012
From: "Jens Spanget-Larsen spanget%x%ruc.dk" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL:G: Freq=Anharmonic
Message-Id: <-46280-120210053539-6449-rwbWIatBll1nH9WbQnS8bA * server.ccl.net>
X-Original-From: Jens Spanget-Larsen <spanget ~ ruc.dk>
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Date: Fri, 10 Feb 2012 11:35:31 +0100
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Sent to CCL by: Jens Spanget-Larsen [spanget,+,ruc.dk]
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Hello CCL,

I wonder why a Gaussian calculation with freq=anharmonic treats 
degenerate vibrational modes incorrectly. Below is listed part of the 
output from a run on C3v symmetrical NH3. The degeneracies of the two 
modes of E symmetry obtained with the harmonic analysis, i.e., 
(3567.914,3567.914)and (1727.008,1727.008),are broken in the anharmonic 
treatment. The discrepancy seems to be a general phenomenon. Does this 
indicate a bug in the anharmonic procedure, which may indicate a problem 
also for the results obtained for low-symmetry species?

Yours, Jens >--<


  ******************************************
  Gaussian 09:  IA32W-G09RevB.01 12-Aug-2010
                 10-Feb-2012
  ******************************************
  ----------------------------
  #T B3LYP/6-31G* freq(anharm)
  ----------------------------
  -------
  Ammonia
  -------
  N                    0    -0.45594   0.58611   0.10226
  H                    0    -0.42482   1.60364   0.15616
  H                    0     0.51377   0.27628   0.15616
  H                    0    -0.89411   0.27628   0.96901

  Vibrational Energies and Rotational Constants (cm-1)
  Mode(Quanta)     E(harm)     E(anharm)    Aa(y)       Ba(x)       Ca(z)
  Equilibrium Geometry                     0.000000    0.000000    0.000000
  Ground State    7579.164     7398.419   -0.088602   -0.088937   -0.126746
  Fundamental Bands (DE w.r.t. Ground State)
   1(1)           3436.311     3070.132   -0.250259   -0.250504   -0.167753
   2(1)           1132.173     1004.391   -0.184928   -0.185683   -0.187920
   3(1)           3567.914     3389.102   -0.262906   -0.269158   -0.136573
   4(1)           3567.914     3385.799   -0.269005   -0.263365   -0.136541
   5(1)           1727.008     1574.241    0.272028   -0.014242   -0.192598
   6(1)           1727.008     1591.826   -0.013745    0.271453   -0.192584

   ------------------------------------------------------
   JENS SPANGET-LARSEN         Office:      +45 4674 2710
   Dept. of Science (18.1)     Fax:         +45 4674 3011
   Roskilde University         Mobile:      +45 2320 6246
   P.O.Box 260                 E-Mail:     spanget-*-ruc.dk
   DK-4000 Roskilde, Denmark   http://www.ruc.dk/~spanget
   ------------------------------------------------------






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    <font size="-1"><font face="Courier New, Courier, monospace"><br>
        Hello CCL,<br>
        <br>
        I wonder why a Gaussian calculation with freq=anharmonic treats
        degenerate vibrational modes incorrectly. Below is listed part
        of the output from a run on C3v symmetrical NH3. The
        degeneracies of the two modes of E symmetry obtained with the
        harmonic analysis, i.e., </font></font><font size="-1"><font
        face="Courier New, Courier, monospace">(3567.914,</font></font><font
      size="-1"><font face="Courier New, Courier, monospace">3567.914)</font></font><font
      size="-1"><font face="Courier New, Courier, monospace"> and (</font></font><font
      size="-1"><font face="Courier New, Courier, monospace">1727.008,</font></font><font
      size="-1"><font face="Courier New, Courier, monospace">1727.008)</font></font><font
      size="-1"><font face="Courier New, Courier, monospace">,</font></font><font
      size="-1"><font face="Courier New, Courier, monospace"> are broken
        in the anharmonic treatment. The discrepancy seems to be a
        general phenomenon. Does this indicate a bug in the anharmonic
        procedure, which may indicate a problem also for the results
        obtained for low-symmetry species?<br>
        <br>
        Yours, Jens &gt;--&lt;<br>
        <br>
        <br>
        &nbsp;******************************************<br>
        &nbsp;Gaussian 09:&nbsp; IA32W-G09RevB.01 12-Aug-2010<br>
        &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 10-Feb-2012 <br>
        &nbsp;******************************************<br>
        &nbsp;----------------------------<br>
        &nbsp;#T B3LYP/6-31G* freq(anharm)<br>
        &nbsp;----------------------------<br>
        &nbsp;-------<br>
        &nbsp;Ammonia<br>
        &nbsp;-------<br>
        &nbsp;N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp; -0.45594&nbsp;&nbsp; 0.58611&nbsp;&nbsp; 0.10226 <br>
        &nbsp;H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp; -0.42482&nbsp;&nbsp; 1.60364&nbsp;&nbsp; 0.15616 <br>
        &nbsp;H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp; 0.51377&nbsp;&nbsp; 0.27628&nbsp;&nbsp; 0.15616 <br>
        &nbsp;H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp; -0.89411&nbsp;&nbsp; 0.27628&nbsp;&nbsp; 0.96901 <br>
        <br>
        &nbsp;Vibrational Energies and Rotational Constants (cm-1)<br>
        &nbsp;Mode(Quanta)&nbsp;&nbsp;&nbsp;&nbsp; E(harm)&nbsp;&nbsp;&nbsp;&nbsp; E(anharm)&nbsp;&nbsp;&nbsp; Aa(y)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
        Ba(x)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Ca(z)<br>
        &nbsp;Equilibrium Geometry&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000&nbsp;&nbsp;&nbsp;
        0.000000&nbsp;&nbsp;&nbsp; 0.000000<br>
        &nbsp;Ground State&nbsp;&nbsp;&nbsp; 7579.164&nbsp;&nbsp;&nbsp;&nbsp; 7398.419&nbsp;&nbsp; -0.088602&nbsp;&nbsp; -0.088937&nbsp;&nbsp;
        -0.126746<br>
        &nbsp;Fundamental Bands (DE w.r.t. Ground State)<br>
        &nbsp; 1(1)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3436.311&nbsp;&nbsp;&nbsp;&nbsp; 3070.132&nbsp;&nbsp; -0.250259&nbsp;&nbsp; -0.250504&nbsp;&nbsp;
        -0.167753<br>
        &nbsp; 2(1)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1132.173&nbsp;&nbsp;&nbsp;&nbsp; 1004.391&nbsp;&nbsp; -0.184928&nbsp;&nbsp; -0.185683&nbsp;&nbsp;
        -0.187920<br>
        &nbsp; 3(1)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3567.914&nbsp;&nbsp;&nbsp;&nbsp; 3389.102&nbsp;&nbsp; -0.262906&nbsp;&nbsp; -0.269158&nbsp;&nbsp;
        -0.136573<br>
        &nbsp; 4(1)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3567.914&nbsp;&nbsp;&nbsp;&nbsp; 3385.799&nbsp;&nbsp; -0.269005&nbsp;&nbsp; -0.263365&nbsp;&nbsp;
        -0.136541<br>
        &nbsp; 5(1)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1727.008&nbsp;&nbsp;&nbsp;&nbsp; 1574.241&nbsp;&nbsp;&nbsp; 0.272028&nbsp;&nbsp; -0.014242&nbsp;&nbsp;
        -0.192598<br>
        &nbsp; 6(1)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1727.008&nbsp;&nbsp;&nbsp;&nbsp; 1591.826&nbsp;&nbsp; -0.013745&nbsp;&nbsp;&nbsp; 0.271453&nbsp;&nbsp;
        -0.192584</font></font><br>
    <pre class="moz-signature" cols="72">  ------------------------------------------------------
  JENS SPANGET-LARSEN         Office:      +45 4674 2710
  Dept. of Science (18.1)     Fax:         +45 4674 3011
  Roskilde University         Mobile:      +45 2320 6246
  P.O.Box 260                 E-Mail:     <a class="moz-txt-link-abbreviated" href="mailto:spanget-*-ruc.dk">spanget-*-ruc.dk</a>
  DK-4000 Roskilde, Denmark   <a class="moz-txt-link-freetext" href="http://www.ruc.dk/~spanget">http://www.ruc.dk/~spanget</a>
  ------------------------------------------------------</pre>
    <br>
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