l601.kinetic¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l601.kinetic |
| name | l601.kinetic |
| pattern | \s*Orbital\senergies\sand\skinetic\senergies.* |
| endPattern | \s*Total\skinetic\senergy\sfrom\sorbitals.* |
| endOffset | 1 |
| repeat | * |
| keep | last |
| xml:base | l601/l601.kinetic.xml |
Input
Orbital energies and kinetic energies (alpha):
1 2
1 O -100.785532 136.921007
2 O -18.848249 29.020287
3 O -18.847747 29.020614
4 O -18.847744 29.020463
5 O -18.846792 29.020119
6 O -14.270088 21.955172
7 O -14.267249 21.954951
8 O -10.043808 15.875942
9 O -10.023564 15.872794
10 O -10.013222 15.871295
11 O -9.986524 15.870611
12 O -9.986470 15.870178
13 O -9.984378 15.872008
14 O -9.231286 21.486659
15 O -7.057295 20.510317
16 O -7.045755 20.535902
17 O -7.043992 20.528841
18 O -1.145346 2.493845
19 O -1.143205 2.490849
20 O -0.983975 2.805098
21 O -0.982844 2.806138
22 O -0.869758 1.835361
23 O -0.822807 2.242895
24 O -0.773309 1.932196
25 O -0.744237 1.986205
26 O -0.672431 2.016262
27 O -0.653657 2.189628
28 O -0.599070 1.589441
29 O -0.551704 2.410257
30 O -0.527384 2.265650
31 O -0.500338 1.688480
32 O -0.496314 1.758639
33 O -0.494553 2.009330
34 O -0.493393 1.876348
35 O -0.481451 2.056579
36 O -0.469405 2.603260
37 O -0.454573 2.242507
38 O -0.440545 1.285478
39 O -0.401626 1.882922
40 O -0.399741 1.250932
41 O -0.379273 1.513915
42 O -0.342657 1.725814
43 O -0.315723 2.352751
44 O -0.297362 1.900985
45 O -0.292579 2.467758
46 O -0.287604 1.831360
47 O -0.280509 2.391828
48 O -0.275633 2.426731
49 O -0.270806 1.768077
50 O -0.260960 2.581789
51 O -0.254185 2.670975
52 V -0.148374 2.248471
53 V -0.140538 2.395096
54 V -0.081784 1.798807
55 V -0.058792 2.234942
56 V -0.047015 2.455673
57 V 0.034419 2.329288
58 V 0.060033 1.997497
59 V 0.064722 2.289020
60 V 0.087152 1.847686
61 V 0.119679 1.819160
62 V 0.133923 1.945317
63 V 0.174449 3.099009
64 V 0.181602 3.027095
65 V 0.189518 2.420983
66 V 0.193269 2.044115
67 V 0.197901 2.497869
68 V 0.247271 2.957833
69 V 0.270051 2.655458
70 V 0.308941 2.242272
71 V 0.340682 2.487159
72 V 0.346992 1.918260
73 V 0.362029 3.450913
74 V 0.375149 2.535542
75 V 0.413226 2.896989
76 V 0.424959 2.362819
77 V 0.426686 2.087853
78 V 0.434796 1.921435
79 V 0.456085 2.276236
80 V 0.490210 2.105097
81 V 0.494437 2.293743
82 V 0.501281 2.857478
83 V 0.505191 2.180706
84 V 0.507949 2.321007
85 V 0.537988 2.994540
86 V 0.553000 2.247913
87 V 0.558069 2.317745
88 V 0.615461 2.558107
89 V 0.629884 2.506163
90 V 0.639615 2.542911
91 V 0.654547 2.362108
92 V 0.660875 2.556226
93 V 0.694652 2.669952
94 V 0.698098 2.451376
95 V 0.709943 2.585325
96 V 0.710596 2.627316
97 V 0.723838 2.678024
98 V 0.744952 2.505624
99 V 0.758120 2.468315
100 V 0.770283 2.635503
101 V 0.778650 2.504138
102 V 0.806757 2.509003
103 V 0.834181 2.537480
104 V 0.843193 2.693022
105 V 0.844298 2.713790
106 V 0.859329 3.377957
107 V 0.863791 2.606601
108 V 0.877231 3.393390
109 V 0.887590 2.694398
110 V 0.905277 2.785863
111 V 0.925496 3.122809
112 V 0.935826 2.987047
113 V 0.951451 2.815353
114 V 0.960920 2.697483
115 V 0.996429 2.632309
116 V 1.000051 2.427736
117 V 1.016216 2.668498
118 V 1.056775 2.846506
119 V 1.095294 2.877174
120 V 1.112376 2.396616
121 V 1.114770 3.151297
122 V 1.160721 2.765070
123 V 1.185993 2.466452
124 V 1.186369 2.636490
125 V 1.196010 2.474533
126 V 1.224719 2.768487
127 V 1.265439 2.789468
128 V 1.285025 2.629728
129 V 1.303282 2.672095
130 V 1.325172 2.853473
131 V 1.335615 2.667338
132 V 1.350075 2.741460
133 V 1.355017 2.689070
134 V 1.378134 2.738519
135 V 1.407619 2.904465
136 V 1.414792 2.776894
137 V 1.511108 3.058171
138 V 1.569618 3.270883
139 V 1.586857 3.211751
140 V 1.590414 3.266256
141 V 1.599052 2.796900
142 V 1.620835 2.813883
143 V 1.637242 3.037249
144 V 1.649643 3.157837
145 V 1.682609 3.425596
146 V 1.707835 2.840781
147 V 1.710166 2.844066
148 V 1.712385 3.176837
149 V 1.742965 3.226998
150 V 1.767401 3.230263
151 V 1.796024 3.093252
152 V 1.814877 3.098678
153 V 1.836220 3.210490
154 V 1.841715 3.257155
155 V 1.853955 3.378156
156 V 1.881222 3.573036
157 V 1.918927 3.548564
158 V 1.945403 3.556289
159 V 1.988120 3.641875
160 V 2.010085 3.603703
161 V 2.010130 3.356408
162 V 2.016906 3.536625
163 V 2.040672 3.408043
164 V 2.045545 3.695625
165 V 2.092006 3.664822
166 V 2.116339 3.524557
167 V 2.131983 3.498928
168 V 2.147915 3.543309
169 V 2.263546 3.940922
170 V 2.293267 3.981926
171 V 2.355962 3.742291
172 V 2.365275 4.167720
173 V 2.397198 3.802240
174 V 2.428793 3.832090
175 V 2.447264 4.367464
176 V 2.488116 4.291211
177 V 2.512306 4.364405
178 V 2.549580 3.944620
179 V 2.581969 4.436691
180 V 2.590273 4.015444
181 V 2.663413 4.431338
182 V 2.678385 4.649832
183 V 2.693618 4.438040
184 V 2.775151 5.234664
185 V 2.780731 5.206473
186 V 2.791502 4.905692
187 V 2.807649 4.836009
188 V 2.897162 4.830735
189 V 2.958955 4.928834
190 V 2.962138 5.007672
191 V 3.061894 5.155176
192 V 3.243314 5.357766
193 V 3.546001 9.979568
194 V 3.654774 10.135106
195 V 3.736233 10.014416
196 V 3.813631 10.392223
197 V 3.844045 10.256569
198 V 3.897170 10.521726
199 V 3.912450 10.506803
200 V 3.978418 10.246858
201 V 3.983635 10.256151
202 V 4.148602 12.305423
203 V 4.211261 11.013127
204 V 4.273169 11.115687
205 V 4.557904 10.485760
Total kinetic energy from orbitals= 1.093114881630D+03
Output text
<comment class="example.output" id="l601.kinetic">
<module cmlx:templateRef="l601.kinetic">
<module>
<scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
<array dataType="xsd:integer" dictRef="x:serial" size="205">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205</array>
<array dataType="xsd:string" dictRef="x:label" size="205">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
<array dataType="xsd:double" dictRef="g:orbitalener" size="205">-100.785532 -18.848249 -18.847747 -18.847744 -18.846792 -14.270088 -14.267249 -10.043808 -10.023564 -10.013222 -9.986524 -9.986470 -9.984378 -9.231286 -7.057295 -7.045755 -7.043992 -1.145346 -1.143205 -0.983975 -0.982844 -0.869758 -0.822807 -0.773309 -0.744237 -0.672431 -0.653657 -0.599070 -0.551704 -0.527384 -0.500338 -0.496314 -0.494553 -0.493393 -0.481451 -0.469405 -0.454573 -0.440545 -0.401626 -0.399741 -0.379273 -0.342657 -0.315723 -0.297362 -0.292579 -0.287604 -0.280509 -0.275633 -0.270806 -0.260960 -0.254185 -0.148374 -0.140538 -0.081784 -0.058792 -0.047015 0.034419 0.060033 0.064722 0.087152 0.119679 0.133923 0.174449 0.181602 0.189518 0.193269 0.197901 0.247271 0.270051 0.308941 0.340682 0.346992 0.362029 0.375149 0.413226 0.424959 0.426686 0.434796 0.456085 0.490210 0.494437 0.501281 0.505191 0.507949 0.537988 0.553000 0.558069 0.615461 0.629884 0.639615 0.654547 0.660875 0.694652 0.698098 0.709943 0.710596 0.723838 0.744952 0.758120 0.770283 0.778650 0.806757 0.834181 0.843193 0.844298 0.859329 0.863791 0.877231 0.887590 0.905277 0.925496 0.935826 0.951451 0.960920 0.996429 1.000051 1.016216 1.056775 1.095294 1.112376 1.114770 1.160721 1.185993 1.186369 1.196010 1.224719 1.265439 1.285025 1.303282 1.325172 1.335615 1.350075 1.355017 1.378134 1.407619 1.414792 1.511108 1.569618 1.586857 1.590414 1.599052 1.620835 1.637242 1.649643 1.682609 1.707835 1.710166 1.712385 1.742965 1.767401 1.796024 1.814877 1.836220 1.841715 1.853955 1.881222 1.918927 1.945403 1.988120 2.010085 2.010130 2.016906 2.040672 2.045545 2.092006 2.116339 2.131983 2.147915 2.263546 2.293267 2.355962 2.365275 2.397198 2.428793 2.447264 2.488116 2.512306 2.549580 2.581969 2.590273 2.663413 2.678385 2.693618 2.775151 2.780731 2.791502 2.807649 2.897162 2.958955 2.962138 3.061894 3.243314 3.546001 3.654774 3.736233 3.813631 3.844045 3.897170 3.912450 3.978418 3.983635 4.148602 4.211261 4.273169 4.557904</array>
<array dataType="xsd:double" dictRef="g:kineticener" size="205">136.921007 29.020287 29.020614 29.020463 29.020119 21.955172 21.954951 15.875942 15.872794 15.871295 15.870611 15.870178 15.872008 21.486659 20.510317 20.535902 20.528841 2.493845 2.490849 2.805098 2.806138 1.835361 2.242895 1.932196 1.986205 2.016262 2.189628 1.589441 2.410257 2.265650 1.688480 1.758639 2.009330 1.876348 2.056579 2.603260 2.242507 1.285478 1.882922 1.250932 1.513915 1.725814 2.352751 1.900985 2.467758 1.831360 2.391828 2.426731 1.768077 2.581789 2.670975 2.248471 2.395096 1.798807 2.234942 2.455673 2.329288 1.997497 2.289020 1.847686 1.819160 1.945317 3.099009 3.027095 2.420983 2.044115 2.497869 2.957833 2.655458 2.242272 2.487159 1.918260 3.450913 2.535542 2.896989 2.362819 2.087853 1.921435 2.276236 2.105097 2.293743 2.857478 2.180706 2.321007 2.994540 2.247913 2.317745 2.558107 2.506163 2.542911 2.362108 2.556226 2.669952 2.451376 2.585325 2.627316 2.678024 2.505624 2.468315 2.635503 2.504138 2.509003 2.537480 2.693022 2.713790 3.377957 2.606601 3.393390 2.694398 2.785863 3.122809 2.987047 2.815353 2.697483 2.632309 2.427736 2.668498 2.846506 2.877174 2.396616 3.151297 2.765070 2.466452 2.636490 2.474533 2.768487 2.789468 2.629728 2.672095 2.853473 2.667338 2.741460 2.689070 2.738519 2.904465 2.776894 3.058171 3.270883 3.211751 3.266256 2.796900 2.813883 3.037249 3.157837 3.425596 2.840781 2.844066 3.176837 3.226998 3.230263 3.093252 3.098678 3.210490 3.257155 3.378156 3.573036 3.548564 3.556289 3.641875 3.603703 3.356408 3.536625 3.408043 3.695625 3.664822 3.524557 3.498928 3.543309 3.940922 3.981926 3.742291 4.167720 3.802240 3.832090 4.367464 4.291211 4.364405 3.944620 4.436691 4.015444 4.431338 4.649832 4.438040 5.234664 5.206473 4.905692 4.836009 4.830735 4.928834 5.007672 5.155176 5.357766 9.979568 10.135106 10.014416 10.392223 10.256569 10.521726 10.506803 10.246858 10.256151 12.305423 11.013127 11.115687 10.485760</array>
</module>
<scalar dataType="xsd:string" dictRef="g:totalkineticener">1.093114881630D+03</scalar>
</module>
</comment>
Template definition
<template pattern="\s*Orbital\senergies\sand\skinetic\senergies.*" endPattern="\s*Orbital\senergies\sand\skinetic\senergies.*" endPattern2="\s*Total\skinetic\senergy\sfrom\sorbitals.*" endOffset="0" repeat="*"> <record>\s*Orbital\senergies\sand\skinetic\senergies\s*\({A,g:spintype}\):\s*</record> <record /> <record repeat="*" makeArray="true">{I,x:serial}{A,x:label}{F,g:orbitalener}{F,g:kineticener}</record>
</template>
<record>\s*Total\skinetic\senergy\sfrom\sorbitals\s*={A,g:totalkineticener}</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />