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1005 lines
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without even the implied warranty of MERCHANTABILITY or FITNESS
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</head>
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<body>
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<div id="content">
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<h1 class="title">Data for Tests</h1>
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<div id="table-of-contents">
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<ul>
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<li><a href="#org325559a">1. CHBrClF</a>
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<ul>
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<li><a href="#orgaf012ea">1.1. XYZ coordinates</a></li>
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<li><a href="#org60f649a">1.2. Atomic basis set</a></li>
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<li><a href="#org345efc5">1.3. Electron coordinates</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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<div id="outline-container-org325559a" class="outline-2">
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<h2 id="org325559a"><span class="section-number-2">1</span> CHBrClF</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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This test is the all-electron Hartree-Fock wave function of CHClBr,
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in the aug-cc-pVTZ basis set. This is a non-symmetric molecule made
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of 5 atoms, heavy and light one. The aug-cc-pVTZ basis set has both
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diffuse and compact Gaussians, with large and small contractions,
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and with a high maximum angular momentum.
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</p>
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<div class="figure">
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<p><img src="./chbrclf.png" alt="chbrclf.png" />
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</p>
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</div>
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<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<colgroup>
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<col class="org-left" />
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<col class="org-right" />
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</colgroup>
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<tbody>
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<tr>
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<td class="org-left">Number of atoms</td>
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<td class="org-right">5</td>
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</tr>
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<tr>
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<td class="org-left">Number of alpha electrons</td>
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<td class="org-right">34</td>
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</tr>
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<tr>
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<td class="org-left">Number of beta electrons</td>
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<td class="org-right">34</td>
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</tr>
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<tr>
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<td class="org-left">Max number of primitives</td>
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<td class="org-right">15</td>
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</tr>
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<tr>
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<td class="org-left">Highest angular momentum</td>
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<td class="org-right">F</td>
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</tr>
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<tr>
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<td class="org-left">Atomic basis set</td>
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<td class="org-right">aug-cc-pVTZ</td>
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</tr>
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<tr>
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<td class="org-left">Nuclear repulsion energy</td>
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<td class="org-right">318.2309879436158</td>
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</tr>
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<tr>
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<td class="org-left">Number of primitives</td>
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<td class="org-right">502</td>
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</tr>
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<tr>
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<td class="org-left">Number of cartesian basis functions</td>
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<td class="org-right">263</td>
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</tr>
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<tr>
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<td class="org-left">Number of molecular orbitals</td>
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<td class="org-right">224</td>
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</tr>
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<tr>
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<td class="org-left">Hartree-Fock energy</td>
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<td class="org-right">-3169.90467157 Ha</td>
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</tr>
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</tbody>
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</table>
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</div>
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<div id="outline-container-orgaf012ea" class="outline-3">
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<h3 id="orgaf012ea"><span class="section-number-3">1.1</span> XYZ coordinates</h3>
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<div class="outline-text-3" id="text-1-1">
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<pre class="example">
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5
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CHBrClF
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C 0.580107 0.471341 0.411546
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H 0.618322 0.595674 1.499355
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F 0.786938 1.650849 -0.204021
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Cl 1.850884 -0.689476 -0.067323
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Br -1.218470 -0.187436 -0.028227
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</pre>
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<p>
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Nuclear coordinates are stored in atomic units in transposed format.
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</p>
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<div class="org-src-container">
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<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_nucl_num</span> ((<span style="color: #228b22;">int64_t</span>) 5)
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">chbrclf_charge</span>[chbrclf_nucl_num] = { 6., 1., 9., 17., 35. };
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">chbrclf_nucl_coord</span>[3][chbrclf_nucl_num] =
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{ { 1.096243353458458e+00, 1.168459237342663e+00, 1.487097297712132e+00, 3.497663849983889e+00, -2.302574592081335e+00 },
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{ 8.907054016973815e-01, 1.125660720053393e+00, 3.119652484478797e+00, -1.302920810073182e+00, -3.542027060505035e-01 },
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{ 7.777092280258892e-01, 2.833370314829343e+00, -3.855438138411500e-01, -1.272220319439064e-01, -5.334129934317614e-02 } };
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</pre>
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</div>
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</div>
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</div>
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<div id="outline-container-org60f649a" class="outline-3">
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<h3 id="org60f649a"><span class="section-number-3">1.2</span> Atomic basis set</h3>
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<div class="outline-text-3" id="text-1-2">
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<pre class="example">
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HYDROGEN
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S 5
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1 3.387000E+01 6.068000E-03
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2 5.095000E+00 4.530800E-02
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3 1.159000E+00 2.028220E-01
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4 3.258000E-01 5.039030E-01
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5 1.027000E-01 3.834210E-01
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S 1
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1 3.258000E-01 1.000000E+00
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S 1
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1 1.027000E-01 1.000000E+00
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S 1
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1 0.0252600 1.0000000
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P 1
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1 1.407000E+00 1.000000E+00
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P 1
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1 3.880000E-01 1.000000E+00
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P 1
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1 0.1020000 1.0000000
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D 1
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1 1.057000E+00 1.0000000
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D 1
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1 0.2470000 1.0000000
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|
CARBON
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S 10
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1 8.236000E+03 5.310000E-04
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2 1.235000E+03 4.108000E-03
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3 2.808000E+02 2.108700E-02
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4 7.927000E+01 8.185300E-02
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5 2.559000E+01 2.348170E-01
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6 8.997000E+00 4.344010E-01
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7 3.319000E+00 3.461290E-01
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8 9.059000E-01 3.937800E-02
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9 3.643000E-01 -8.983000E-03
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10 1.285000E-01 2.385000E-03
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S 10
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1 8.236000E+03 -1.130000E-04
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2 1.235000E+03 -8.780000E-04
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3 2.808000E+02 -4.540000E-03
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4 7.927000E+01 -1.813300E-02
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5 2.559000E+01 -5.576000E-02
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6 8.997000E+00 -1.268950E-01
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7 3.319000E+00 -1.703520E-01
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8 9.059000E-01 1.403820E-01
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9 3.643000E-01 5.986840E-01
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10 1.285000E-01 3.953890E-01
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S 1
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1 9.059000E-01 1.000000E+00
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S 1
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1 1.285000E-01 1.000000E+00
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S 1
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1 0.0440200 1.0000000
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P 5
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1 1.871000E+01 1.403100E-02
|
|
2 4.133000E+00 8.686600E-02
|
|
3 1.200000E+00 2.902160E-01
|
|
4 3.827000E-01 5.010080E-01
|
|
5 1.209000E-01 3.434060E-01
|
|
P 1
|
|
1 3.827000E-01 1.000000E+00
|
|
P 1
|
|
1 1.209000E-01 1.000000E+00
|
|
P 1
|
|
1 0.0356900 1.0000000
|
|
D 1
|
|
1 1.097000E+00 1.000000E+00
|
|
D 1
|
|
1 3.180000E-01 1.000000E+00
|
|
D 1
|
|
1 0.1000000 1.0000000
|
|
F 1
|
|
1 7.610000E-01 1.0000000
|
|
F 1
|
|
1 0.2680000 1.0000000
|
|
|
|
FLUORINE
|
|
S 10
|
|
1 1.950000E+04 5.070000E-04
|
|
2 2.923000E+03 3.923000E-03
|
|
3 6.645000E+02 2.020000E-02
|
|
4 1.875000E+02 7.901000E-02
|
|
5 6.062000E+01 2.304390E-01
|
|
6 2.142000E+01 4.328720E-01
|
|
7 7.950000E+00 3.499640E-01
|
|
8 2.257000E+00 4.323300E-02
|
|
9 8.815000E-01 -7.892000E-03
|
|
10 3.041000E-01 2.384000E-03
|
|
S 10
|
|
1 1.950000E+04 -1.170000E-04
|
|
2 2.923000E+03 -9.120000E-04
|
|
3 6.645000E+02 -4.717000E-03
|
|
4 1.875000E+02 -1.908600E-02
|
|
5 6.062000E+01 -5.965500E-02
|
|
6 2.142000E+01 -1.400100E-01
|
|
7 7.950000E+00 -1.767820E-01
|
|
8 2.257000E+00 1.716250E-01
|
|
9 8.815000E-01 6.050430E-01
|
|
10 3.041000E-01 3.695120E-01
|
|
S 1
|
|
1 2.257000E+00 1.000000E+00
|
|
S 1
|
|
1 3.041000E-01 1.000000E+00
|
|
S 1
|
|
1 0.0915800 1.0000000
|
|
P 5
|
|
1 4.388000E+01 1.666500E-02
|
|
2 9.926000E+00 1.044720E-01
|
|
3 2.930000E+00 3.172600E-01
|
|
4 9.132000E-01 4.873430E-01
|
|
5 2.672000E-01 3.346040E-01
|
|
P 1
|
|
1 9.132000E-01 1.000000E+00
|
|
P 1
|
|
1 2.672000E-01 1.000000E+00
|
|
P 1
|
|
1 0.0736100 1.0000000
|
|
D 1
|
|
1 3.107000E+00 1.000000E+00
|
|
D 1
|
|
1 8.550000E-01 1.000000E+00
|
|
D 1
|
|
1 0.2920000 1.0000000
|
|
F 1
|
|
1 1.917000E+00 1.0000000
|
|
F 1
|
|
1 0.7240000 1.0000000
|
|
|
|
S 20
|
|
1 1.063900E+07 7.000000E-07
|
|
2 1.593400E+06 5.700000E-06
|
|
3 3.626100E+05 3.030000E-05
|
|
4 1.027000E+05 1.275000E-04
|
|
5 3.350100E+04 4.659000E-04
|
|
6 1.209300E+04 1.509600E-03
|
|
7 4.715900E+03 4.485200E-03
|
|
8 1.955600E+03 1.198350E-02
|
|
9 8.526100E+02 2.895710E-02
|
|
10 3.876700E+02 5.815660E-02
|
|
11 1.826800E+02 8.881330E-02
|
|
12 8.824500E+01 4.452440E-02
|
|
13 3.926300E+01 -2.060387E-01
|
|
14 1.923400E+01 -5.127017E-01
|
|
15 9.405700E+00 -1.509349E-01
|
|
16 4.160100E+00 6.789203E-01
|
|
17 1.899500E+00 5.817697E-01
|
|
18 6.047200E-01 4.675550E-02
|
|
19 3.011400E-01 -1.118250E-02
|
|
20 1.251500E-01 2.440200E-03
|
|
S 20
|
|
1 1.063900E+07 -2.000000E-07
|
|
2 1.593400E+06 -1.800000E-06
|
|
3 3.626100E+05 -9.300000E-06
|
|
4 1.027000E+05 -3.910000E-05
|
|
5 3.350100E+04 -1.428000E-04
|
|
6 1.209300E+04 -4.628000E-04
|
|
7 4.715900E+03 -1.375000E-03
|
|
8 1.955600E+03 -3.678400E-03
|
|
9 8.526100E+02 -8.898100E-03
|
|
10 3.876700E+02 -1.795290E-02
|
|
11 1.826800E+02 -2.757320E-02
|
|
12 8.824500E+01 -1.409530E-02
|
|
13 3.926300E+01 6.725610E-02
|
|
14 1.923400E+01 1.766928E-01
|
|
15 9.405700E+00 5.288610E-02
|
|
16 4.160100E+00 -3.075955E-01
|
|
17 1.899500E+00 -4.700658E-01
|
|
18 6.047200E-01 2.558761E-01
|
|
19 3.011400E-01 6.980341E-01
|
|
20 1.251500E-01 2.967256E-01
|
|
S 1
|
|
1 6.047200E-01 1.000000E+00
|
|
S 1
|
|
1 1.251500E-01 1.000000E+00
|
|
S 1
|
|
1 0.0455930 1.0000000
|
|
P 13
|
|
1 8.676500E+03 4.357000E-04
|
|
2 2.055900E+03 3.781500E-03
|
|
3 6.662300E+02 2.047820E-02
|
|
4 2.531000E+02 7.928340E-02
|
|
5 1.061200E+02 2.178473E-01
|
|
6 4.724200E+01 3.878585E-01
|
|
7 2.182500E+01 3.594350E-01
|
|
8 9.968400E+00 1.121995E-01
|
|
9 4.517100E+00 4.387400E-03
|
|
10 1.998200E+00 1.780900E-03
|
|
11 7.098800E-01 -4.576000E-04
|
|
12 2.814500E-01 2.122000E-04
|
|
13 1.020400E-01 -7.340000E-05
|
|
P 9
|
|
1 6.633000E+02 -6.521450E-04
|
|
2 1.568000E+02 -5.194450E-03
|
|
3 4.998000E+01 -2.469380E-02
|
|
4 1.842000E+01 -7.281670E-02
|
|
5 7.240000E+00 -1.340300E-01
|
|
6 2.922000E+00 -9.477420E-02
|
|
7 1.022000E+00 2.622890E-01
|
|
8 3.818000E-01 5.646670E-01
|
|
9 1.301000E-01 3.412500E-01
|
|
P 1
|
|
1 1.022000E+00 1.000000E+00
|
|
P 1
|
|
1 1.301000E-01 1.000000E+00
|
|
P 1
|
|
1 0.0419000 1.0000000
|
|
D 1
|
|
1 1.046000E+00 1.000000E+00
|
|
D 1
|
|
1 3.440000E-01 1.000000E+00
|
|
D 1
|
|
1 0.1350000 1.0000000
|
|
F 1
|
|
1 7.060000E-01 1.0000000
|
|
F 1
|
|
1 0.3120000 1.0000000
|
|
|
|
CHLORINE
|
|
S 15
|
|
1 4.561000E+05 4.929700E-05
|
|
2 6.833000E+04 3.830290E-04
|
|
3 1.555000E+04 2.008540E-03
|
|
4 4.405000E+03 8.385580E-03
|
|
5 1.439000E+03 2.947030E-02
|
|
6 5.204000E+02 8.783250E-02
|
|
7 2.031000E+02 2.114730E-01
|
|
8 8.396000E+01 3.653640E-01
|
|
9 3.620000E+01 3.408840E-01
|
|
10 1.583000E+01 1.021330E-01
|
|
11 6.334000E+00 3.116750E-03
|
|
12 2.694000E+00 1.057510E-03
|
|
13 9.768000E-01 -3.780000E-04
|
|
14 4.313000E-01 1.561360E-04
|
|
15 1.625000E-01 -5.141260E-05
|
|
S 15
|
|
1 4.561000E+05 -1.383040E-05
|
|
2 6.833000E+04 -1.072790E-04
|
|
3 1.555000E+04 -5.650830E-04
|
|
4 4.405000E+03 -2.361350E-03
|
|
5 1.439000E+03 -8.458860E-03
|
|
6 5.204000E+02 -2.596380E-02
|
|
7 2.031000E+02 -6.863620E-02
|
|
8 8.396000E+01 -1.418740E-01
|
|
9 3.620000E+01 -1.993190E-01
|
|
10 1.583000E+01 -1.956620E-02
|
|
11 6.334000E+00 4.997410E-01
|
|
12 2.694000E+00 5.637360E-01
|
|
13 9.768000E-01 7.903250E-02
|
|
14 4.313000E-01 -8.350910E-03
|
|
15 1.625000E-01 2.324560E-03
|
|
S 15
|
|
1 4.561000E+05 4.185460E-06
|
|
2 6.833000E+04 3.243950E-05
|
|
3 1.555000E+04 1.711050E-04
|
|
4 4.405000E+03 7.141760E-04
|
|
5 1.439000E+03 2.567050E-03
|
|
6 5.204000E+02 7.885520E-03
|
|
7 2.031000E+02 2.108670E-02
|
|
8 8.396000E+01 4.422640E-02
|
|
9 3.620000E+01 6.516700E-02
|
|
10 1.583000E+01 6.030120E-03
|
|
11 6.334000E+00 -2.064950E-01
|
|
12 2.694000E+00 -4.058710E-01
|
|
13 9.768000E-01 7.595580E-02
|
|
14 4.313000E-01 7.256610E-01
|
|
15 1.625000E-01 3.944230E-01
|
|
S 1
|
|
1 9.768000E-01 1.000000E+00
|
|
S 1
|
|
1 1.625000E-01 1.000000E+00
|
|
S 1
|
|
1 0.0591000 1.0000000
|
|
P 9
|
|
1 6.633000E+02 2.404480E-03
|
|
2 1.568000E+02 1.921480E-02
|
|
3 4.998000E+01 8.850970E-02
|
|
4 1.842000E+01 2.560200E-01
|
|
5 7.240000E+00 4.369270E-01
|
|
6 2.922000E+00 3.503340E-01
|
|
7 1.022000E+00 5.854950E-02
|
|
8 3.818000E-01 -4.584230E-03
|
|
9 1.301000E-01 2.269700E-03
|
|
P 9
|
|
1 6.633000E+02 -6.521450E-04
|
|
2 1.568000E+02 -5.194450E-03
|
|
3 4.998000E+01 -2.469380E-02
|
|
4 1.842000E+01 -7.281670E-02
|
|
5 7.240000E+00 -1.340300E-01
|
|
6 2.922000E+00 -9.477420E-02
|
|
7 1.022000E+00 2.622890E-01
|
|
8 3.818000E-01 5.646670E-01
|
|
9 1.301000E-01 3.412500E-01
|
|
P 1
|
|
1 1.022000E+00 1.000000E+00
|
|
P 1
|
|
1 1.301000E-01 1.000000E+00
|
|
P 1
|
|
1 0.0419000 1.0000000
|
|
D 1
|
|
1 1.046000E+00 1.000000E+00
|
|
D 1
|
|
1 3.440000E-01 1.000000E+00
|
|
D 1
|
|
1 0.1350000 1.0000000
|
|
F 1
|
|
1 7.060000E-01 1.0000000
|
|
F 1
|
|
1 0.3120000 1.0000000
|
|
|
|
BROMINE
|
|
S 20
|
|
1 1.063900E+07 5.900000E-06
|
|
2 1.593400E+06 4.610000E-05
|
|
3 3.626100E+05 2.422000E-04
|
|
4 1.027000E+05 1.022600E-03
|
|
5 3.350100E+04 3.711300E-03
|
|
6 1.209300E+04 1.197850E-02
|
|
7 4.715900E+03 3.469270E-02
|
|
8 1.955600E+03 8.912390E-02
|
|
9 8.526100E+02 1.934557E-01
|
|
10 3.876700E+02 3.209019E-01
|
|
11 1.826800E+02 3.299233E-01
|
|
12 8.824500E+01 1.494121E-01
|
|
13 3.926300E+01 1.499380E-02
|
|
14 1.923400E+01 -9.165000E-04
|
|
15 9.405700E+00 4.380000E-04
|
|
16 4.160100E+00 -2.398000E-04
|
|
17 1.899500E+00 7.360000E-05
|
|
18 6.047200E-01 -3.670000E-05
|
|
19 3.011400E-01 2.390000E-05
|
|
20 1.251500E-01 -5.600000E-06
|
|
S 20
|
|
1 1.063900E+07 -1.900000E-06
|
|
2 1.593400E+06 -1.450000E-05
|
|
3 3.626100E+05 -7.610000E-05
|
|
4 1.027000E+05 -3.210000E-04
|
|
5 3.350100E+04 -1.170900E-03
|
|
6 1.209300E+04 -3.796800E-03
|
|
7 4.715900E+03 -1.123070E-02
|
|
8 1.955600E+03 -2.992770E-02
|
|
9 8.526100E+02 -7.127060E-02
|
|
10 3.876700E+02 -1.403136E-01
|
|
11 1.826800E+02 -2.030763E-01
|
|
12 8.824500E+01 -9.609850E-02
|
|
13 3.926300E+01 3.558086E-01
|
|
14 1.923400E+01 5.921792E-01
|
|
15 9.405700E+00 2.215977E-01
|
|
16 4.160100E+00 1.376480E-02
|
|
17 1.899500E+00 8.395000E-04
|
|
18 6.047200E-01 -4.510000E-05
|
|
19 3.011400E-01 -8.500000E-06
|
|
20 1.251500E-01 -1.240000E-05
|
|
S 20
|
|
1 1.063900E+07 7.000000E-07
|
|
2 1.593400E+06 5.700000E-06
|
|
3 3.626100E+05 3.030000E-05
|
|
4 1.027000E+05 1.275000E-04
|
|
5 3.350100E+04 4.659000E-04
|
|
6 1.209300E+04 1.509600E-03
|
|
7 4.715900E+03 4.485200E-03
|
|
8 1.955600E+03 1.198350E-02
|
|
9 8.526100E+02 2.895710E-02
|
|
10 3.876700E+02 5.815660E-02
|
|
11 1.826800E+02 8.881330E-02
|
|
12 8.824500E+01 4.452440E-02
|
|
13 3.926300E+01 -2.060387E-01
|
|
14 1.923400E+01 -5.127017E-01
|
|
15 9.405700E+00 -1.509349E-01
|
|
16 4.160100E+00 6.789203E-01
|
|
17 1.899500E+00 5.817697E-01
|
|
18 6.047200E-01 4.675550E-02
|
|
19 3.011400E-01 -1.118250E-02
|
|
20 1.251500E-01 2.440200E-03
|
|
S 20
|
|
1 1.063900E+07 -2.000000E-07
|
|
2 1.593400E+06 -1.800000E-06
|
|
3 3.626100E+05 -9.300000E-06
|
|
4 1.027000E+05 -3.910000E-05
|
|
5 3.350100E+04 -1.428000E-04
|
|
6 1.209300E+04 -4.628000E-04
|
|
7 4.715900E+03 -1.375000E-03
|
|
8 1.955600E+03 -3.678400E-03
|
|
9 8.526100E+02 -8.898100E-03
|
|
10 3.876700E+02 -1.795290E-02
|
|
11 1.826800E+02 -2.757320E-02
|
|
12 8.824500E+01 -1.409530E-02
|
|
13 3.926300E+01 6.725610E-02
|
|
14 1.923400E+01 1.766928E-01
|
|
15 9.405700E+00 5.288610E-02
|
|
16 4.160100E+00 -3.075955E-01
|
|
17 1.899500E+00 -4.700658E-01
|
|
18 6.047200E-01 2.558761E-01
|
|
19 3.011400E-01 6.980341E-01
|
|
20 1.251500E-01 2.967256E-01
|
|
S 1
|
|
1 6.047200E-01 1.000000E+00
|
|
S 1
|
|
1 1.251500E-01 1.000000E+00
|
|
S 1
|
|
1 0.0455930 1.0000000
|
|
P 13
|
|
1 8.676500E+03 4.357000E-04
|
|
2 2.055900E+03 3.781500E-03
|
|
3 6.662300E+02 2.047820E-02
|
|
4 2.531000E+02 7.928340E-02
|
|
5 1.061200E+02 2.178473E-01
|
|
6 4.724200E+01 3.878585E-01
|
|
7 2.182500E+01 3.594350E-01
|
|
8 9.968400E+00 1.121995E-01
|
|
9 4.517100E+00 4.387400E-03
|
|
10 1.998200E+00 1.780900E-03
|
|
11 7.098800E-01 -4.576000E-04
|
|
12 2.814500E-01 2.122000E-04
|
|
13 1.020400E-01 -7.340000E-05
|
|
P 13
|
|
1 8.676500E+03 -1.748000E-04
|
|
2 2.055900E+03 -1.526300E-03
|
|
3 6.662300E+02 -8.339900E-03
|
|
4 2.531000E+02 -3.322030E-02
|
|
5 1.061200E+02 -9.541800E-02
|
|
6 4.724200E+01 -1.824026E-01
|
|
7 2.182500E+01 -1.558308E-01
|
|
8 9.968400E+00 1.867899E-01
|
|
9 4.517100E+00 5.427733E-01
|
|
10 1.998200E+00 3.873309E-01
|
|
11 7.098800E-01 4.530690E-02
|
|
12 2.814500E-01 -4.378400E-03
|
|
13 1.020400E-01 1.811100E-03
|
|
P 13
|
|
1 8.676500E+03 4.510000E-05
|
|
2 2.055900E+03 3.964000E-04
|
|
3 6.662300E+02 2.155500E-03
|
|
4 2.531000E+02 8.672000E-03
|
|
5 1.061200E+02 2.486800E-02
|
|
6 4.724200E+01 4.854720E-02
|
|
7 2.182500E+01 3.961560E-02
|
|
8 9.968400E+00 -6.057490E-02
|
|
9 4.517100E+00 -1.871699E-01
|
|
10 1.998200E+00 -1.377757E-01
|
|
11 7.098800E-01 2.928021E-01
|
|
12 2.814500E-01 5.760896E-01
|
|
13 1.020400E-01 3.078617E-01
|
|
P 1
|
|
1 7.098800E-01 1.000000E+00
|
|
P 1
|
|
1 1.020400E-01 1.000000E+00
|
|
P 1
|
|
1 0.0351420 1.0000000
|
|
D 8
|
|
1 4.038300E+02 1.473200E-03
|
|
2 1.211700E+02 1.267250E-02
|
|
3 4.634500E+01 5.804510E-02
|
|
4 1.972100E+01 1.705103E-01
|
|
5 8.862400E+00 3.185958E-01
|
|
6 3.996200E+00 3.845023E-01
|
|
7 1.763600E+00 2.737737E-01
|
|
8 7.061900E-01 7.439670E-02
|
|
D 1
|
|
1 7.061900E-01 1.000000E+00
|
|
D 1
|
|
1 2.639000E-01 1.000000E+00
|
|
D 1
|
|
1 0.1047000 1.0000000
|
|
F 1
|
|
1 5.515000E-01 1.0000000
|
|
F 1
|
|
1 0.2580000 1.0000000
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org345efc5" class="outline-3">
|
|
<h3 id="org345efc5"><span class="section-number-3">1.3</span> Electron coordinates</h3>
|
|
<div class="outline-text-3" id="text-1-3">
|
|
<p>
|
|
Electron coordinates are stored in atomic units in normal format.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_elec_up_num</span> ((<span style="color: #228b22;">int64_t</span>) 34)
|
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_elec_dn_num</span> ((<span style="color: #228b22;">int64_t</span>) 34)
|
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_elec_num</span> ((<span style="color: #228b22;">int64_t</span>) 68)
|
|
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">chbrclf_walk_num</span> ((<span style="color: #228b22;">int64_t</span>) 2)
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">chbrclf_elec_coord</span>[chbrclf_walk_num][chbrclf_elec_num][3] = { {
|
|
{-2.26995253563, -5.15737533569, -2.22940072417},
|
|
{ 3.51983380318, -1.08717381954, -1.19617708027},
|
|
{-1.66791832447, -3.11651110649, 2.11557179689},
|
|
{-2.54040765762, -6.29868507385, 1.97103276849},
|
|
{-2.29463744164, -3.35111081600, -5.44719845057},
|
|
{-2.78860569000, -3.85001629591, 1.48611024022},
|
|
{ 1.26378631592, 3.41475939751, -2.98826307058},
|
|
{ 1.09431362152, 8.47581565380, 7.57644295692},
|
|
{ 3.76009845734, -1.30891036987, -1.30899637938},
|
|
{-2.40264558792, -4.04087215662, 9.50866565108},
|
|
{ 3.04867124557, -6.51501715183, -4.97306495905},
|
|
{ 3.84830522537, -1.05451405048, -2.95348644257},
|
|
{ 3.50539922714, -1.34033131599, -4.16487485170},
|
|
{-2.73639702797, -4.54458445311, 4.83948200941},
|
|
{-2.10262560844, 4.50256705284, 8.65258097649},
|
|
{-2.21880722046, -1.73338234425, -9.46770235896},
|
|
{-1.88443505764, -3.78501087427, -4.88811969757},
|
|
{-2.49273109436, -8.57867524028, -3.68066996336},
|
|
{-3.13859176636, 1.89580932260, -7.63508498668},
|
|
{-2.14591693878, -6.56111717224, -6.69820383191},
|
|
{-1.92061448097, -1.09247815609, 6.60725891589},
|
|
{ 6.78668081760, 1.96723997593, 4.59519505501},
|
|
{ 3.13553071022, -1.15522086620, 5.73987923563},
|
|
{-2.29674005508, -3.97602945566, -8.58206078410},
|
|
{ 1.61597287655, 7.94150531292, 1.39395284653},
|
|
{ 9.63889718056, 3.76062178612, -2.30398878455},
|
|
{ 1.49050402641, 2.90106987953, -1.05920815468},
|
|
{ 8.01355421543, 2.98550319672, -1.37276327610},
|
|
{ 4.67240428925, -1.42258465290, -7.31541633606},
|
|
{ 4.78209877014, -1.97110056877, -6.36375367641},
|
|
{ 3.47065544128, -1.58680915833, 8.09270441532},
|
|
{ 2.78402256966, -1.61627101898, -1.14950299263},
|
|
{-2.43154764175, -4.92580950260, -5.94577729702},
|
|
{-2.07331848145, -8.07791411877, -5.79017937183},
|
|
{-2.20136833191, -2.79306620359, 1.49220023304},
|
|
{ 3.50646018982, -1.30311572552, -1.54289022088},
|
|
{-2.57634282112, -2.89503604174, -1.62051007152},
|
|
{-2.28945779800, -3.16228151321, 1.58045440912},
|
|
{-1.96759450436, -1.22897170484, 3.13766419888},
|
|
{-2.32720947266, -4.58756178617, -1.04388400912},
|
|
{ 1.34714412689, 3.28201150894, -3.74540209770},
|
|
{ 1.02136373520, 8.49682748317, 8.75190198421},
|
|
{ 3.80308532715, -9.79767143726, -7.25016415118},
|
|
{-1.72578215599, 5.16327172518, -1.34024426341},
|
|
{ 2.54812169075, -1.19696271420, -4.35636699200},
|
|
{ 3.44056987762, -1.42631483078, -1.80410727859},
|
|
{ 3.56901502609, -1.25196957588, 2.14892253280},
|
|
{-2.25152993202, -3.58026176691, -2.36085981131},
|
|
{-1.81981575489, -1.61404407024, 6.01518213749},
|
|
{-2.34611868858, 5.45890212059, 1.05074942112},
|
|
{-2.48747754097, 3.01646441221, -2.20733918250},
|
|
{-2.08608031273, -4.99503910542, 1.22879549861},
|
|
{-2.62009620667, -4.38899755478, -2.94447898865},
|
|
{-2.46968364716, -2.14957594872, -4.44929867983},
|
|
{-2.27588725090, -4.03139829636, -1.34325772524},
|
|
{ 2.07814240456, 3.53174304962, 4.32420790195},
|
|
{ 3.19689464569, -1.74846553802, -9.51488316059},
|
|
{-1.77437961102, 8.71710777282, 7.98717916012},
|
|
{-2.43852794170, 1.01102793217, 1.67076694965},
|
|
{ 1.68815839291, 2.98291635513, -3.98489713669},
|
|
{ 6.72981083393, 3.35125422478, -8.33267033100},
|
|
{ 1.64096879959, 3.26126050949, -6.12493693829},
|
|
{ 3.77453780174, 4.46122527122, 6.66481316090},
|
|
{ 3.43319153786, -1.30005681515, 3.92319053411},
|
|
{ 2.63329458237, -1.30157423019, -8.17687213421},
|
|
{ 3.57572197914, -1.07295131683, -4.24419552088},
|
|
{-2.67209243774, -1.46084114909, -1.16768456995},
|
|
{-2.09756040573, -9.31840538979, -3.85717511177}},
|
|
{
|
|
{-2.34410619736, -3.20016115904, -1.53496759012},
|
|
{ 3.17996025085, -1.40260577202, 1.49473607540},
|
|
{-2.23076605797, -2.83948600292, 9.49927791953},
|
|
{-2.43097519875, -8.68766680360, 1.60800144076},
|
|
{-2.30478429794, -3.56340646744, -4.09480594099},
|
|
{-2.14133548737, -1.02651178837, 4.94684696198},
|
|
{ 1.62508022785, 2.60330677032, -8.47915709019},
|
|
{ 1.27408051491, 3.01226794720, 4.51113164425},
|
|
{ 3.35605812073, -1.12264251709, -3.33058685064},
|
|
{-2.37143301964, -5.74941754341, 8.54486040771},
|
|
{ 3.18820738792, -1.45322322845, -2.11916580796},
|
|
{ 3.41001844406, -1.34255969524, -1.54219895601},
|
|
{ 4.52576208115, -6.47054672241, -2.16511666775},
|
|
{-2.40094542503, -7.25721180439, -1.55527725816},
|
|
{-2.77491641045, -1.10882985592, 5.76599717140},
|
|
{-2.20180344582, -1.91131502390, 2.21937447786},
|
|
{-2.13283038139, -2.67622411251, -3.17741572857},
|
|
{-2.18208360672, 5.69592237473, -2.07313925028},
|
|
{-2.77465915680, -5.78670740128, 4.42580580711},
|
|
{-1.85710799694, -7.07677602768, 1.04370221496},
|
|
{-2.38139748573, -4.66007351875, -9.08390283585},
|
|
{ 2.70240306854, 4.33306598663, -4.81943219900},
|
|
{ 2.12172913551, -1.01243197918, 1.90536692739},
|
|
{-2.59672832489, 1.63385756314, -4.87916678190},
|
|
{ 9.92364227772, 1.40893876553, 1.16456234455},
|
|
{ 1.39175999165, 3.11557602882, -4.44381356239},
|
|
{ 2.11633038521, 2.02847170830, -1.00864779949},
|
|
{ 1.14409208298, 3.74614620209, -7.69796907901},
|
|
{ 3.99155473709, -1.15835893154, -5.75888492167},
|
|
{ 3.81746459007, -1.76095283031, 3.65874171257},
|
|
{ 2.39833283424, -1.97481775284, 1.68805599213},
|
|
{ 3.50797653198, -9.54507589340, -7.73615688086},
|
|
{-2.22397685051, -2.59196788073, -5.47018386424},
|
|
{-2.05891585350, 5.35349249840, 8.92746448517},
|
|
{-2.42279815674, -4.47994381189, 4.74890284240},
|
|
{ 3.47718238831, -1.31481623650, -1.13119445741},
|
|
{-2.13573265076, -3.77991527319, 9.89178344607},
|
|
{-2.39205574989, -4.24590885639, -2.14120149612},
|
|
{-2.32959675789, -1.04270493612, -2.64487534761},
|
|
{-2.28894376755, -3.51045638323, -4.60519827902},
|
|
{ 1.60694050789, 3.09509325027, -3.17743927240},
|
|
{ 8.79046201706, 1.23586606979, 1.10633921623},
|
|
{ 3.66632819176, -7.73513436317, -2.82783180475},
|
|
{-1.56432127953, -8.28551828861, -1.27556353807},
|
|
{ 3.64514565468, -8.48878860474, 1.50680422783},
|
|
{ 3.56896424294, -1.43446743488, 2.74687930942},
|
|
{ 3.87763309479, -1.23341560364, -8.10135483742},
|
|
{-2.39496254921, -3.45572710037, -4.26582060754},
|
|
{-2.46606898308, -7.99975514412, 2.00696870685},
|
|
{-2.78703904152, -5.71972310543, -1.65262192488},
|
|
{-2.10356879234, -5.14238119124, -1.54197901487},
|
|
{-1.46284854412, 6.09897315502, -8.87724041939},
|
|
{-2.40337014198, 4.84354734421, 3.36634337902},
|
|
{-2.31666541100, -3.93751084805, -5.00837624073},
|
|
{-2.69825482368, 1.31541609764, -2.08565697074},
|
|
{ 9.76799368858, 2.24494481087, 6.91881835461},
|
|
{ 2.17129302025, -1.59818923473, 2.69582271576},
|
|
{-1.90924882889, 1.96396946907, 1.97196662426},
|
|
{ 1.54570734501, 9.02010202408, 8.17995429039},
|
|
{ 1.24686288834, 3.31178450584, 1.26904413104},
|
|
{ 2.53851819038, 3.38208723068, -4.56276416779},
|
|
{ 9.43495273590, 3.29948759079, -1.81205761433},
|
|
{ 3.28666305542, -1.16521859169, 6.84504806995},
|
|
{ 4.27903270721, 7.15266764164, 1.18705637753},
|
|
{ 3.30623006821, -1.17509567738, -2.75256365538},
|
|
{ 4.33063077927, -6.61120176315, 1.08258962631},
|
|
{-3.12304520607, 4.37339305878, 1.31159663200},
|
|
{-2.16836428642, -6.58241450787, -1.20764113963}}
|
|
};
|
|
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="postamble" class="status">
|
|
<p class="date">Created: 2021-05-18 Tue 23:38</p>
|
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
</div>
|
|
</body>
|
|
</html>
|