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<font color="#3333ff">See below.</font><br>
<br>
<blockquote
cite="mid:CANyj12D48MV_Xwau66gnxJMyu9KHGxWxA=3i_3kXVECvb8tY9Q@mail.gmail.com"
type="cite">
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<div>I don't know the format of the dmat file, would you please
explain it? following is the context of a dmatup file. Thank
you in advance!</div>
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<br>
<font color="#3333ff">The numbers on the following two lines are
followed by their corresponding labels of what they should be.</font><br>
<br>
<blockquote
cite="mid:CANyj12D48MV_Xwau66gnxJMyu9KHGxWxA=3i_3kXVECvb8tY9Q@mail.gmail.com"
type="cite">
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<div>
<div> 13 atom density matrix</div>
<div> 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global
orthogonal system</div>
</div>
</div>
</blockquote>
<br>
<font color="#3333ff">Refer to the previous post in the mailing list
by Dr. Cottenier [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html</a>
]. The numbers below should be for the (2*L+1)x</font><font
color="#3333ff">(2*L+1) density matrix of complex numbers, which
is a </font><font color="#3333ff"><font color="#3333ff">7x7
matrix as L=3 above</font>.<br>
</font><br>
<blockquote
cite="mid:CANyj12D48MV_Xwau66gnxJMyu9KHGxWxA=3i_3kXVECvb8tY9Q@mail.gmail.com"
type="cite">
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<div>
<div> 5.76270339E-01 0.00000000E+00 -8.66790974E-08
3.29043727E-08</div>
<div> -2.24161752E-07 1.72347313E-07 5.58531331E-05
2.30086491E-04</div>
<div> -5.37530708E-07 -7.01312031E-07 1.98862942E-09
-8.58493382E-09</div>
<div> 5.78151009E-04 -3.74224657E-04</div>
<div> -8.66790974E-08 -3.29043727E-08 5.76633315E-01
0.00000000E+00</div>
<div> 5.57130017E-08 -4.36780408E-08 -1.21969818E-07
1.46047202E-07</div>
<div> 5.90667580E-05 -9.47502784E-05 -4.68993581E-07
-5.95444548E-07</div>
<div> -1.98862942E-09 8.58493382E-09</div>
<div> -2.24161752E-07 -1.72347313E-07 5.57130017E-08
4.36780408E-08</div>
<div> 5.77158509E-01 0.00000000E+00 -6.12646581E-10
-1.11388230E-09</div>
<div> -1.47774878E-07 9.52462899E-07 -5.90667580E-05
9.47502784E-05</div>
<div> -5.37530708E-07 -7.01312031E-07</div>
<div> 5.58531331E-05 -2.30086491E-04 -1.21969818E-07
-1.46047202E-07</div>
<div> -6.12646581E-10 1.11388230E-09 5.75297567E-01
0.00000000E+00</div>
<div> 6.12646581E-10 1.11388230E-09 -1.21969818E-07
1.46047202E-07</div>
<div> -5.58531331E-05 -2.30086491E-04</div>
<div> -5.37530708E-07 7.01312031E-07 5.90667580E-05
9.47502784E-05</div>
<div> -1.47774878E-07 -9.52462899E-07 6.12646581E-10
-1.11388230E-09</div>
<div> 5.77158509E-01 0.00000000E+00 -5.57130017E-08
4.36780408E-08</div>
<div> -2.24161752E-07 1.72347313E-07</div>
<div> 1.98862942E-09 8.58493382E-09 -4.68993581E-07
5.95444548E-07</div>
<div> -5.90667580E-05 -9.47502784E-05 -1.21969818E-07
-1.46047202E-07</div>
<div> -5.57130017E-08 -4.36780408E-08 5.76633315E-01
0.00000000E+00</div>
<div> 8.66790974E-08 -3.29043727E-08</div>
<div> 5.78151009E-04 3.74224657E-04 -1.98862942E-09
-8.58493382E-09</div>
<div> -5.37530708E-07 7.01312031E-07 -5.58531331E-05
2.30086491E-04</div>
<div> -2.24161752E-07 -1.72347313E-07 8.66790974E-08
3.29043727E-08</div>
<div> 5.76270339E-01 0.00000000E+00</div>
</div>
</div>
</blockquote>
<br>
<font color="#3333ff">The lines below have the same format as above,
but for atom 14.</font><br>
<br>
<blockquote
cite="mid:CANyj12D48MV_Xwau66gnxJMyu9KHGxWxA=3i_3kXVECvb8tY9Q@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>
<div> 14 atom density matrix</div>
<div> 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global
orthogonal system</div>
<div> 5.76261515E-01 0.00000000E+00 1.30110587E-07
-3.87381465E-08</div>
<div> -2.25277705E-07 1.75501792E-07 -1.15173902E-04
-3.27901601E-04</div>
<div> -5.32417957E-07 -6.82260781E-07 -6.72709049E-09
-7.82570204E-09</div>
<div> 5.56822811E-04 -3.92737053E-04</div>
<div> 1.30110587E-07 3.87381465E-08 5.76667494E-01
0.00000000E+00</div>
<div> -7.75148059E-08 4.53572943E-08 -1.16875692E-07
1.48407965E-07</div>
<div> -4.07689274E-05 1.00478739E-04 -4.68619014E-07
-5.95991576E-07</div>
<div> 6.72709049E-09 7.82570204E-09</div>
<div> -2.25277705E-07 -1.75501792E-07 -7.75148059E-08
-4.53572943E-08</div>
<div> 5.77143274E-01 0.00000000E+00 1.03693597E-08
1.14348564E-08</div>
<div> -1.32001537E-07 9.39887986E-07 4.07689274E-05
-1.00478739E-04</div>
<div> -5.32417957E-07 -6.82260781E-07</div>
<div> -1.15173902E-04 3.27901601E-04 -1.16875692E-07
-1.48407965E-07</div>
<div> 1.03693597E-08 -1.14348564E-08 5.75319573E-01
0.00000000E+00</div>
<div> -1.03693597E-08 -1.14348564E-08 -1.16875692E-07
1.48407965E-07</div>
<div> 1.15173902E-04 3.27901601E-04</div>
<div> -5.32417957E-07 6.82260781E-07 -4.07689274E-05
-1.00478739E-04</div>
<div> -1.32001537E-07 -9.39887986E-07 -1.03693597E-08
1.14348564E-08</div>
<div> 5.77143274E-01 0.00000000E+00 7.75148059E-08
-4.53572943E-08</div>
<div> -2.25277705E-07 1.75501792E-07</div>
<div> -6.72709049E-09 7.82570204E-09 -4.68619014E-07
5.95991576E-07</div>
<div> 4.07689274E-05 1.00478739E-04 -1.16875692E-07
-1.48407965E-07</div>
<div> 7.75148059E-08 4.53572943E-08 5.76667494E-01
0.00000000E+00</div>
<div> -1.30110587E-07 3.87381465E-08</div>
<div> 5.56822811E-04 3.92737053E-04 6.72709049E-09
-7.82570204E-09</div>
<div> -5.32417957E-07 6.82260781E-07 1.15173902E-04
-3.27901601E-04</div>
<div> -2.25277705E-07 -1.75501792E-07 -1.30110587E-07
-3.87381465E-08</div>
<div> 5.76261515E-01 0.00000000E+00</div>
</div>
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