l601.orbital.closedshell

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l601.orbital.closedshell
name l601.orbital.closedshell
pattern \s+Mo lecularsOrbitalsCoefficients.*
endPattern \s+DENSITYs+MATRIX.*
endPattern2 \s+Densitys+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.

<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 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           <list dictRef="x:label">
            <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
            <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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            <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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            <scalar dataType="xsd:string" dictRef="x:label">2   W  1S</scalar>
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            <scalar dataType="xsd:string" dictRef="x:label">8D+2</scalar>
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            <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.

<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]" />