l601.orbital.closedshell ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l601.orbital.closedshell |
| name | l601.orbital.closedshell |
| pattern | \s+Molecular\sOrbital\sCoefficients.* |
| endPattern | \s+DENSITY\s+MATRIX.* |
| endPattern2 | \s+Density\s+Matrix.* |
| endOffset | 0 |
| repeat | * |
| xml:base | l601/l601.orbital.closedshell.xml |
Input ​
Molecular Orbital Coefficients
1 2 3 4 5
(A)--O (A)--O (A)--O (A)--O (A)--O
EIGENVALUES -- -77.32978 -19.20031 -19.19990 -19.19861 -19.19814
1 1 O 1S -0.00003 -0.00093 0.99516 -0.00551 -0.00336
2 2S -0.00033 -0.00004 0.03090 0.00008 0.00012
3 2PX 0.00001 0.00000 -0.00057 -0.00001 0.00000
4 2PY -0.00001 -0.00001 0.00059 -0.00002 0.00012
5 2PZ 0.00000 0.00003 -0.00070 -0.00011 -0.00006
6 3S 0.00078 0.00001 -0.02247 -0.00069 -0.00067
7 3PX -0.00034 0.00007 0.00050 0.00023 0.00018
8 3PY 0.00034 0.00004 -0.00067 -0.00005 -0.00097
9 3PZ -0.00042 -0.00017 0.00012 0.00101 0.00066
10 2 W 1S 0.00011 0.00005 -0.00012 0.00026 0.00021
11 2S 0.00006 -0.00005 0.00038 0.00014 0.00011
12 3S -0.00006 -0.00169 0.00124 -0.00068 -0.00039
13 4PX -0.00002 0.00010 0.00017 -0.00004 -0.00006
14 4PY 0.00000 -0.00003 -0.00002 0.00001 -0.00003
15 4PZ 0.00000 -0.00015 0.00006 0.00004 0.00000
16 5PX 0.00014 0.00116 -0.00182 0.00022 0.00000
17 5PY -0.00018 0.00031 -0.00006 -0.00005 -0.00096
18 5PZ 0.00031 -0.00086 0.00003 0.00101 0.00037
19 6PX 0.00002 0.00023 -0.00034 0.00010 0.00014
20 6PY 0.00001 -0.00009 -0.00008 -0.00003 -0.00003
21 6PZ 0.00007 -0.00154 -0.00036 -0.00001 0.00025
22 7D 0 -0.00002 -0.00002 0.00010 -0.00002 -0.00005
23 7D+1 0.00002 0.00003 -0.00008 0.00011 0.00007
24 7D-1 -0.00001 -0.00007 0.00002 0.00000 -0.00002
25 7D+2 0.00005 0.00004 -0.00016 0.00008 0.00004
26 7D-2 -0.00002 0.00003 0.00004 -0.00003 -0.00011
27 8D 0 0.00003 -0.00073 -0.00102 -0.00015 0.00030
28 8D+1 -0.00028 0.00081 -0.00006 -0.00050 -0.00043
29 8D-1 0.00011 -0.00030 0.00010 0.00003 0.00033
30 8D+2 -0.00009 -0.00025 0.00177 -0.00035 -0.00008
31 8D-2 0.00019 -0.00023 -0.00013 0.00027 0.00048
32 3 O 1S 0.00000 -0.00001 0.00020 -0.00005 -0.00006
33 2S 0.00000 0.00001 0.00015 -0.00003 -0.00004
34 2PX 0.00000 0.00001 0.00002 -0.00001 -0.00001
35 2PY 0.00001 -0.00001 0.00002 0.00001 0.00001
36 2PZ -0.00001 -0.00003 -0.00003 -0.00001 -0.00001
37 3S 0.00003 -0.00024 -0.00072 0.00016 0.00022
38 3PX 0.00001 -0.00002 0.00000 0.00005 0.00004
39 3PY -0.00004 0.00003 -0.00012 -0.00005 -0.00001
40 3PZ 0.00005 0.00006 0.00018 0.00002 0.00006
41 4 O 1S -0.00001 -0.00007 0.00019 0.00023 -0.00010
42 2S -0.00011 -0.00007 0.00015 0.00019 -0.00008
43 2PX 0.00001 -0.00003 -0.00013 -0.00017 0.00003
44 2PY -0.00002 0.00001 -0.00001 -0.00001 -0.00006
45 2PZ 0.00000 -0.00004 0.00010 -0.00005 -0.00001
46 3S 0.00042 0.00026 0.00004 -0.00008 0.00018
47 3PX -0.00014 0.00014 0.00060 0.00086 -0.00023
48 3PY 0.00015 -0.00005 0.00011 0.00006 0.00037
49 3PZ 0.00004 0.00023 -0.00053 0.00039 0.00004
50 5 W 1S 0.00010 0.00003 0.00019 -0.00012 0.00021
51 2S 0.00005 0.00004 0.00010 0.00040 0.00011
52 3S -0.00020 0.00006 -0.00062 0.00220 -0.00054
53 4PX -0.00001 0.00001 -0.00005 0.00014 -0.00006
54 4PY 0.00000 -0.00001 0.00001 -0.00002 -0.00004
55 4PZ 0.00000 0.00003 -0.00002 -0.00005 0.00000
56 5PX 0.00006 0.00001 -0.00016 -0.00197 -0.00009
57 5PY -0.00016 -0.00009 0.00002 0.00005 -0.00089
58 5PZ -0.00034 0.00014 -0.00084 0.00086 -0.00052
59 6PX 0.00005 -0.00059 -0.00001 -0.00039 0.00020
60 6PY -0.00002 0.00026 0.00001 0.00003 -0.00001
61 6PZ -0.00002 -0.00055 -0.00016 0.00023 -0.00004
62 7D 0 0.00000 0.00003 0.00005 0.00003 0.00001
63 7D+1 -0.00005 0.00000 -0.00013 0.00016 -0.00011
64 7D-1 0.00001 -0.00001 0.00001 -0.00002 0.00005
65 7D+2 0.00004 -0.00001 0.00003 -0.00012 0.00002
66 7D-2 -0.00001 0.00000 -0.00002 0.00005 -0.00008
67 8D 0 -0.00017 -0.00005 -0.00041 -0.00061 -0.00010
68 8D+1 0.00026 0.00004 0.00047 -0.00125 0.00062
69 8D-1 -0.00013 -0.00002 -0.00007 -0.00006 -0.00040
70 8D+2 0.00000 0.00004 -0.00021 0.00150 0.00004
71 8D-2 0.00012 0.00006 0.00027 -0.00015 0.00026
72 6 O 1S 0.00000 0.00000 -0.00007 0.00023 -0.00007
73 2S 0.00000 0.00000 -0.00005 0.00015 -0.00004
74 2PX 0.00000 0.00000 -0.00001 0.00003 -0.00001
75 2PY 0.00001 0.00000 0.00001 0.00002 0.00000
76 2PZ 0.00001 0.00001 0.00001 0.00002 0.00002
77 3S 0.00004 0.00001 0.00024 -0.00069 0.00024
78 3PX -0.00001 0.00000 0.00004 -0.00008 0.00001
79 3PY -0.00003 -0.00002 -0.00007 -0.00011 0.00001
80 3PZ -0.00005 -0.00004 -0.00004 -0.00018 -0.00008
6 7 8 9 10
(A)--O (A)--O (A)--O (A)--O (A)--O
EIGENVALUES -- -19.19802 -19.19706 -19.17594 -19.17586 -19.17582
1 1 O 1S -0.00238 -0.00326 -0.00005 -0.00004 0.00005
2 2S 0.00011 0.00013 0.00002 0.00002 -0.00004
3 2PX -0.00011 -0.00006 -0.00001 0.00000 -0.00001
4 2PY 0.00001 0.00004 0.00000 0.00000 0.00004
5 2PZ -0.00005 0.00017 -0.00001 -0.00001 0.00000
6 3S -0.00057 -0.00056 -0.00016 -0.00014 0.00023
7 3PX 0.00098 0.00022 0.00003 0.00003 -0.00001
8 3PY -0.00023 -0.00024 -0.00003 -0.00003 -0.00025
9 3PZ 0.00055 -0.00107 0.00005 0.00009 -0.00001
10 2 W 1S -0.00005 -0.00030 0.00003 0.00001 -0.00007
11 2S -0.00008 -0.00013 0.00001 0.00000 -0.00004
12 3S 0.00013 0.00325 -0.00015 -0.00006 0.00012
13 4PX 0.00001 -0.00009 0.00000 0.00001 0.00000
14 4PY 0.00003 0.00005 0.00000 0.00000 -0.00002
15 4PZ -0.00002 0.00010 0.00000 0.00000 0.00001
16 5PX 0.00025 -0.00162 0.00008 0.00004 -0.00023
17 5PY 0.00061 0.00098 -0.00003 -0.00003 -0.00041
18 5PZ -0.00056 0.00174 0.00002 -0.00005 0.00018
19 6PX 0.00007 -0.00040 -0.00009 -0.00009 -0.00002
20 6PY 0.00000 -0.00013 0.00003 0.00002 0.00013
21 6PZ 0.00000 0.00044 0.00006 0.00019 0.00002
22 7D 0 0.00005 0.00008 -0.00001 0.00000 0.00000
23 7D+1 -0.00004 0.00003 0.00001 -0.00002 0.00001
24 7D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
25 7D+2 -0.00006 -0.00001 0.00001 0.00000 0.00000
26 7D-2 0.00005 0.00003 0.00000 0.00000 -0.00001
27 8D 0 0.00006 -0.00013 0.00006 0.00003 -0.00010
28 8D+1 0.00049 -0.00098 -0.00006 0.00002 -0.00013
29 8D-1 -0.00009 0.00035 0.00000 0.00003 0.00006
30 8D+2 -0.00006 0.00020 -0.00010 -0.00002 0.00011
31 8D-2 -0.00045 -0.00055 0.00006 0.00000 0.00020
32 3 O 1S 0.00003 -0.00006 -0.00019 -0.00011 -0.00013
33 2S 0.00002 -0.00003 -0.00002 -0.00001 -0.00001
34 2PX 0.00001 0.00001 0.00000 0.00000 0.00000
35 2PY -0.00001 -0.00001 0.00000 0.00000 0.00000
36 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00000
37 3S -0.00010 0.00019 0.00007 0.00003 0.00002
38 3PX -0.00004 -0.00006 0.00001 0.00000 -0.00001
39 3PY 0.00006 0.00005 -0.00001 0.00000 -0.00002
40 3PZ -0.00008 0.00006 0.00001 0.00000 0.00002
41 4 O 1S 0.00011 -0.00010 -0.00007 -0.00015 -0.00011
42 2S 0.00009 -0.00009 -0.00003 -0.00006 -0.00004
43 2PX -0.00001 0.00003 0.00000 0.00003 0.00000
44 2PY 0.00005 0.00000 0.00000 0.00000 -0.00002
45 2PZ 0.00000 -0.00002 0.00000 0.00001 0.00000
46 3S -0.00042 0.00035 0.00013 0.00017 0.00015
47 3PX 0.00006 -0.00014 -0.00003 -0.00018 0.00000
48 3PY -0.00029 0.00000 0.00004 0.00004 0.00012
49 3PZ -0.00003 0.00022 -0.00003 -0.00008 0.00001
50 5 W 1S -0.00003 0.00000 -0.00007 -0.00049 -0.00010
51 2S -0.00008 -0.00001 -0.00004 -0.00030 -0.00006
52 3S -0.00018 0.00009 0.00022 0.00075 0.00022
53 4PX 0.00003 0.00001 -0.00001 -0.00002 -0.00001
54 4PY 0.00002 0.00000 0.00000 0.00001 -0.00001
55 4PZ 0.00002 0.00001 -0.00001 0.00000 -0.00001
56 5PX 0.00067 0.00015 -0.00031 -0.00117 -0.00032
57 5PY 0.00043 0.00001 0.00005 0.00040 -0.00034
58 5PZ 0.00057 0.00021 -0.00025 -0.00078 -0.00012
59 6PX 0.00002 0.00013 0.00004 0.00019 0.00002
60 6PY 0.00001 -0.00003 -0.00003 0.00007 0.00010
61 6PZ -0.00004 -0.00002 0.00014 0.00008 0.00011
62 7D 0 0.00000 -0.00002 0.00000 0.00000 0.00000
63 7D+1 0.00008 0.00001 0.00000 -0.00008 -0.00001
64 7D-1 0.00000 0.00001 0.00000 0.00003 0.00000
65 7D+2 -0.00002 0.00001 -0.00001 -0.00002 -0.00001
66 7D-2 0.00004 0.00000 0.00000 0.00005 -0.00001
67 8D 0 0.00042 0.00016 -0.00016 -0.00024 -0.00013
68 8D+1 -0.00046 0.00009 0.00006 0.00096 0.00003
69 8D-1 0.00023 -0.00001 -0.00004 -0.00015 -0.00010
70 8D+2 -0.00022 -0.00011 0.00013 0.00000 0.00012
71 8D-2 -0.00028 0.00001 -0.00004 -0.00017 0.00014
72 6 O 1S 0.00006 -0.00002 -0.00017 -0.00348 -0.00044
73 2S 0.00003 -0.00001 -0.00001 -0.00020 -0.00002
74 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000
75 2PY -0.00001 0.00000 0.00000 0.00000 0.00000
76 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000
77 3S -0.00016 0.00007 0.00001 0.00059 0.00004
78 3PX 0.00000 0.00000 -0.00002 -0.00001 -0.00002
79 3PY 0.00004 0.00000 0.00000 0.00001 -0.00002
80 3PZ 0.00010 0.00001 -0.00002 0.00002 -0.00001
DENSITY MATRIX.
Output text ​
xml
<comment class="example.output" id="l601.orbital.closedshell">
<module cmlx:lineCount="167" cmlx:templateRef="l601.orbital.closedshell">
<array dataType="xsd:integer" size="10" dictRef="cc:serial">1 2 3 4 5 6 7 8 9 10</array>
<array delimiter="|" dataType="xsd:string" size="10" dictRef="cc:occupation">|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|(A)--O|</array>
<array dataType="xsd:double" size="10" dictRef="cc:eigenvalues">-77.32978 -19.20031 -19.1999 -19.19861 -19.19814 -19.19802 -19.19706 -19.17594 -19.17586 -19.17582</array>
<matrix rows="80" columns="10" dataType="xsd:double" dictRef="g:orbitalcoeff">-3.0E-5 -9.3E-4 0.99516 -0.00551 -0.00336 -0.00238 -0.00326 -5.0E-5 -4.0E-5 5.0E-5 -3.3E-4 -4.0E-5 0.0309 8.0E-5 1.2E-4 1.1E-4 1.3E-4 2.0E-5 2.0E-5 -4.0E-5 1.0E-5 0.0 -5.7E-4 -1.0E-5 0.0 -1.1E-4 -6.0E-5 -1.0E-5 0.0 -1.0E-5 -1.0E-5 -1.0E-5 5.9E-4 -2.0E-5 1.2E-4 1.0E-5 4.0E-5 0.0 0.0 4.0E-5 0.0 3.0E-5 -7.0E-4 -1.1E-4 -6.0E-5 -5.0E-5 1.7E-4 -1.0E-5 -1.0E-5 0.0 7.8E-4 1.0E-5 -0.02247 -6.9E-4 -6.7E-4 -5.7E-4 -5.6E-4 -1.6E-4 -1.4E-4 2.3E-4 -3.4E-4 7.0E-5 5.0E-4 2.3E-4 1.8E-4 9.8E-4 2.2E-4 3.0E-5 3.0E-5 -1.0E-5 3.4E-4 4.0E-5 -6.7E-4 -5.0E-5 -9.7E-4 -2.3E-4 -2.4E-4 -3.0E-5 -3.0E-5 -2.5E-4 -4.2E-4 -1.7E-4 1.2E-4 0.00101 6.6E-4 5.5E-4 -0.00107 5.0E-5 9.0E-5 -1.0E-5 1.1E-4 5.0E-5 -1.2E-4 2.6E-4 2.1E-4 -5.0E-5 -3.0E-4 3.0E-5 1.0E-5 -7.0E-5 6.0E-5 -5.0E-5 3.8E-4 1.4E-4 1.1E-4 -8.0E-5 -1.3E-4 1.0E-5 0.0 -4.0E-5 -6.0E-5 -0.00169 0.00124 -6.8E-4 -3.9E-4 1.3E-4 0.00325 -1.5E-4 -6.0E-5 1.2E-4 -2.0E-5 1.0E-4 1.7E-4 -4.0E-5 -6.0E-5 1.0E-5 -9.0E-5 0.0 1.0E-5 0.0 0.0 -3.0E-5 -2.0E-5 1.0E-5 -3.0E-5 3.0E-5 5.0E-5 0.0 0.0 -2.0E-5 0.0 -1.5E-4 6.0E-5 4.0E-5 0.0 -2.0E-5 1.0E-4 0.0 0.0 1.0E-5 1.4E-4 0.00116 -0.00182 2.2E-4 0.0 2.5E-4 -0.00162 8.0E-5 4.0E-5 -2.3E-4 -1.8E-4 3.1E-4 -6.0E-5 -5.0E-5 -9.6E-4 6.1E-4 9.8E-4 -3.0E-5 -3.0E-5 -4.1E-4 3.1E-4 -8.6E-4 3.0E-5 0.00101 3.7E-4 -5.6E-4 0.00174 2.0E-5 -5.0E-5 1.8E-4 2.0E-5 2.3E-4 -3.4E-4 1.0E-4 1.4E-4 7.0E-5 -4.0E-4 -9.0E-5 -9.0E-5 -2.0E-5 1.0E-5 -9.0E-5 -8.0E-5 -3.0E-5 -3.0E-5 0.0 -1.3E-4 3.0E-5 2.0E-5 1.3E-4 7.0E-5 -0.00154 -3.6E-4 -1.0E-5 2.5E-4 0.0 4.4E-4 6.0E-5 1.9E-4 2.0E-5 -2.0E-5 -2.0E-5 1.0E-4 -2.0E-5 -5.0E-5 5.0E-5 8.0E-5 -1.0E-5 0.0 0.0 2.0E-5 3.0E-5 -8.0E-5 1.1E-4 7.0E-5 -4.0E-5 3.0E-5 1.0E-5 -2.0E-5 1.0E-5 -1.0E-5 -7.0E-5 2.0E-5 0.0 -2.0E-5 -1.0E-5 0.0 0.0 0.0 0.0 5.0E-5 4.0E-5 -1.6E-4 8.0E-5 4.0E-5 -6.0E-5 -1.0E-5 1.0E-5 0.0 0.0 -2.0E-5 3.0E-5 4.0E-5 -3.0E-5 -1.1E-4 5.0E-5 3.0E-5 0.0 0.0 -1.0E-5 3.0E-5 -7.3E-4 -0.00102 -1.5E-4 3.0E-4 6.0E-5 -1.3E-4 6.0E-5 3.0E-5 -1.0E-4 -2.8E-4 8.1E-4 -6.0E-5 -5.0E-4 -4.3E-4 4.9E-4 -9.8E-4 -6.0E-5 2.0E-5 -1.3E-4 1.1E-4 -3.0E-4 1.0E-4 3.0E-5 3.3E-4 -9.0E-5 3.5E-4 0.0 3.0E-5 6.0E-5 -9.0E-5 -2.5E-4 0.00177 -3.5E-4 -8.0E-5 -6.0E-5 2.0E-4 -1.0E-4 -2.0E-5 1.1E-4 1.9E-4 -2.3E-4 -1.3E-4 2.7E-4 4.8E-4 -4.5E-4 -5.5E-4 6.0E-5 0.0 2.0E-4 0.0 -1.0E-5 2.0E-4 -5.0E-5 -6.0E-5 3.0E-5 -6.0E-5 -1.9E-4 -1.1E-4 -1.3E-4 0.0 1.0E-5 1.5E-4 -3.0E-5 -4.0E-5 2.0E-5 -3.0E-5 -2.0E-5 -1.0E-5 -1.0E-5 0.0 1.0E-5 2.0E-5 -1.0E-5 -1.0E-5 1.0E-5 1.0E-5 0.0 0.0 0.0 1.0E-5 -1.0E-5 2.0E-5 1.0E-5 1.0E-5 -1.0E-5 -1.0E-5 0.0 0.0 0.0 -1.0E-5 -3.0E-5 -3.0E-5 -1.0E-5 -1.0E-5 1.0E-5 -1.0E-5 0.0 0.0 0.0 3.0E-5 -2.4E-4 -7.2E-4 1.6E-4 2.2E-4 -1.0E-4 1.9E-4 7.0E-5 3.0E-5 2.0E-5 1.0E-5 -2.0E-5 0.0 5.0E-5 4.0E-5 -4.0E-5 -6.0E-5 1.0E-5 0.0 -1.0E-5 -4.0E-5 3.0E-5 -1.2E-4 -5.0E-5 -1.0E-5 6.0E-5 5.0E-5 -1.0E-5 0.0 -2.0E-5 5.0E-5 6.0E-5 1.8E-4 2.0E-5 6.0E-5 -8.0E-5 6.0E-5 1.0E-5 0.0 2.0E-5 -1.0E-5 -7.0E-5 1.9E-4 2.3E-4 -1.0E-4 1.1E-4 -1.0E-4 -7.0E-5 -1.5E-4 -1.1E-4 -1.1E-4 -7.0E-5 1.5E-4 1.9E-4 -8.0E-5 9.0E-5 -9.0E-5 -3.0E-5 -6.0E-5 -4.0E-5 1.0E-5 -3.0E-5 -1.3E-4 -1.7E-4 3.0E-5 -1.0E-5 3.0E-5 0.0 3.0E-5 0.0 -2.0E-5 1.0E-5 -1.0E-5 -1.0E-5 -6.0E-5 5.0E-5 0.0 0.0 0.0 -2.0E-5 0.0 -4.0E-5 1.0E-4 -5.0E-5 -1.0E-5 0.0 -2.0E-5 0.0 1.0E-5 0.0 4.2E-4 2.6E-4 4.0E-5 -8.0E-5 1.8E-4 -4.2E-4 3.5E-4 1.3E-4 1.7E-4 1.5E-4 -1.4E-4 1.4E-4 6.0E-4 8.6E-4 -2.3E-4 6.0E-5 -1.4E-4 -3.0E-5 -1.8E-4 0.0 1.5E-4 -5.0E-5 1.1E-4 6.0E-5 3.7E-4 -2.9E-4 0.0 4.0E-5 4.0E-5 1.2E-4 4.0E-5 2.3E-4 -5.3E-4 3.9E-4 4.0E-5 -3.0E-5 2.2E-4 -3.0E-5 -8.0E-5 1.0E-5 1.0E-4 3.0E-5 1.9E-4 -1.2E-4 2.1E-4 -3.0E-5 0.0 -7.0E-5 -4.9E-4 -1.0E-4 5.0E-5 4.0E-5 1.0E-4 4.0E-4 1.1E-4 -8.0E-5 -1.0E-5 -4.0E-5 -3.0E-4 -6.0E-5 -2.0E-4 6.0E-5 -6.2E-4 0.0022 -5.4E-4 -1.8E-4 9.0E-5 2.2E-4 7.5E-4 2.2E-4 -1.0E-5 1.0E-5 -5.0E-5 1.4E-4 -6.0E-5 3.0E-5 1.0E-5 -1.0E-5 -2.0E-5 -1.0E-5 0.0 -1.0E-5 1.0E-5 -2.0E-5 -4.0E-5 2.0E-5 0.0 0.0 1.0E-5 -1.0E-5 0.0 3.0E-5 -2.0E-5 -5.0E-5 0.0 2.0E-5 1.0E-5 -1.0E-5 0.0 -1.0E-5 6.0E-5 1.0E-5 -1.6E-4 -0.00197 -9.0E-5 6.7E-4 1.5E-4 -3.1E-4 -0.00117 -3.2E-4 -1.6E-4 -9.0E-5 2.0E-5 5.0E-5 -8.9E-4 4.3E-4 1.0E-5 5.0E-5 4.0E-4 -3.4E-4 -3.4E-4 1.4E-4 -8.4E-4 8.6E-4 -5.2E-4 5.7E-4 2.1E-4 -2.5E-4 -7.8E-4 -1.2E-4 5.0E-5 -5.9E-4 -1.0E-5 -3.9E-4 2.0E-4 2.0E-5 1.3E-4 4.0E-5 1.9E-4 2.0E-5 -2.0E-5 2.6E-4 1.0E-5 3.0E-5 -1.0E-5 1.0E-5 -3.0E-5 -3.0E-5 7.0E-5 1.0E-4 -2.0E-5 -5.5E-4 -1.6E-4 2.3E-4 -4.0E-5 -4.0E-5 -2.0E-5 1.4E-4 8.0E-5 1.1E-4 0.0 3.0E-5 5.0E-5 3.0E-5 1.0E-5 0.0 -2.0E-5 0.0 0.0 0.0 -5.0E-5 0.0 -1.3E-4 1.6E-4 -1.1E-4 8.0E-5 1.0E-5 0.0 -8.0E-5 -1.0E-5 1.0E-5 -1.0E-5 1.0E-5 -2.0E-5 5.0E-5 0.0 1.0E-5 0.0 3.0E-5 0.0 4.0E-5 -1.0E-5 3.0E-5 -1.2E-4 2.0E-5 -2.0E-5 1.0E-5 -1.0E-5 -2.0E-5 -1.0E-5 -1.0E-5 0.0 -2.0E-5 5.0E-5 -8.0E-5 4.0E-5 0.0 0.0 5.0E-5 -1.0E-5 -1.7E-4 -5.0E-5 -4.1E-4 -6.1E-4 -1.0E-4 4.2E-4 1.6E-4 -1.6E-4 -2.4E-4 -1.3E-4 2.6E-4 4.0E-5 4.7E-4 -0.00125 6.2E-4 -4.6E-4 9.0E-5 6.0E-5 9.6E-4 3.0E-5 -1.3E-4 -2.0E-5 -7.0E-5 -6.0E-5 -4.0E-4 2.3E-4 -1.0E-5 -4.0E-5 -1.5E-4 -1.0E-4 0.0 4.0E-5 -2.1E-4 0.0015 4.0E-5 -2.2E-4 -1.1E-4 1.3E-4 0.0 1.2E-4 1.2E-4 6.0E-5 2.7E-4 -1.5E-4 2.6E-4 -2.8E-4 1.0E-5 -4.0E-5 -1.7E-4 1.4E-4 0.0 0.0 -7.0E-5 2.3E-4 -7.0E-5 6.0E-5 -2.0E-5 -1.7E-4 -0.00348 -4.4E-4 0.0 0.0 -5.0E-5 1.5E-4 -4.0E-5 3.0E-5 -1.0E-5 -1.0E-5 -2.0E-4 -2.0E-5 0.0 0.0 -1.0E-5 3.0E-5 -1.0E-5 0.0 0.0 0.0 -1.0E-5 0.0 1.0E-5 0.0 1.0E-5 2.0E-5 0.0 -1.0E-5 0.0 0.0 0.0 0.0 1.0E-5 1.0E-5 1.0E-5 2.0E-5 2.0E-5 -2.0E-5 0.0 0.0 0.0 0.0 4.0E-5 1.0E-5 2.4E-4 -6.9E-4 2.4E-4 -1.6E-4 7.0E-5 1.0E-5 5.9E-4 4.0E-5 -1.0E-5 0.0 4.0E-5 -8.0E-5 1.0E-5 0.0 0.0 -2.0E-5 -1.0E-5 -2.0E-5 -3.0E-5 -2.0E-5 -7.0E-5 -1.1E-4 1.0E-5 4.0E-5 0.0 0.0 1.0E-5 -2.0E-5 -5.0E-5 -4.0E-5 -4.0E-5 -1.8E-4 -8.0E-5 1.0E-4 1.0E-5 -2.0E-5 2.0E-5 -1.0E-5</matrix>
<list dictRef="x:label">
<scalar dataType="xsd:string" dictRef="x:label">1 O 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2 W 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">7D 0</scalar>
<scalar dataType="xsd:string" dictRef="x:label">7D+1</scalar>
<scalar dataType="xsd:string" dictRef="x:label">7D-1</scalar>
<scalar dataType="xsd:string" dictRef="x:label">7D+2</scalar>
<scalar dataType="xsd:string" dictRef="x:label">7D-2</scalar>
<scalar dataType="xsd:string" dictRef="x:label">8D 0</scalar>
<scalar dataType="xsd:string" dictRef="x:label">8D+1</scalar>
<scalar dataType="xsd:string" dictRef="x:label">8D-1</scalar>
<scalar dataType="xsd:string" dictRef="x:label">8D+2</scalar>
<scalar dataType="xsd:string" dictRef="x:label">8D-2</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3 O 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4 O 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5 W 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">7D 0</scalar>
<scalar dataType="xsd:string" dictRef="x:label">7D+1</scalar>
<scalar dataType="xsd:string" dictRef="x:label">7D-1</scalar>
<scalar dataType="xsd:string" dictRef="x:label">7D+2</scalar>
<scalar dataType="xsd:string" dictRef="x:label">7D-2</scalar>
<scalar dataType="xsd:string" dictRef="x:label">8D 0</scalar>
<scalar dataType="xsd:string" dictRef="x:label">8D+1</scalar>
<scalar dataType="xsd:string" dictRef="x:label">8D-1</scalar>
<scalar dataType="xsd:string" dictRef="x:label">8D+2</scalar>
<scalar dataType="xsd:string" dictRef="x:label">8D-2</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6 O 1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
</list>
</module>
</comment>Template definition ​
xml
<record repeat="1" />
<templateList> <template id="coeff" pattern="\s{20,}\d+.*" endPattern=".*$\s{20,}\d+.*" endPattern2="~" endOffset="1" repeat="*"> <record id="serial">{1_5I,cc:serial}</record> <record id="occupation">{1_5A,cc:occupation}</record> <record id="eigenvalues">\s+.*\-\-{1_5F,cc:eigenvalues}</record> <record id="row" repeat="*">{I,cc:serial}{X,x:label}\s{7,}{1_5F,x:floatArr}</record>
</template>
</templateList>
<transform process="joinArrays" xpath=".//cml:array[@dictRef='cc:serial']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='cc:occupation']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='cc:eigenvalues']" />
<transform process="addAttribute" xpath=".//cml:array[@dictRef='x:floatArr']" name="cmlx:idx" value="$string(../cml:scalar[@dictRef='cc:serial'])" />
<transform process="joinArrays" xpath=".//cml:array" key="$string(@cmlx:idx)" />
<transform process="createMatrix" xpath="." from=".//cml:array[@dictRef='x:floatArr']" dictRef="g:orbitalcoeff" />
<transform process="pullup" repeat="2" xpath=".//cml:array" />
<transform process="pullup" repeat="3" xpath=".//cml:matrix" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='cc:serial']" />
<transform process="delete" xpath="(.//cml:module[@cmlx:templateRef='coeff'])[position() > 1]" />
<transform process="addChild" xpath="." elementName="cml:list" dictRef="x:label" />
<transform process="move" to=".//cml:list[@dictRef='x:label']" xpath=".//cml:scalar[@dictRef='x:label']" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />