l601.grossorbpop ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l601.grossorbpop |
| name | l601.grossorbpop |
| pattern | \s*Gross\sorbital\spopulations:\.* |
| endPattern | .*\d\s*$\s*[A-Za-z].* |
| endPattern2 | ~ |
| endOffset | 1 |
| repeat | * |
| keep | last |
| xml:base | l601/l601.gross.orbital.pop.xml |
Input ​
Gross orbital populations:
1
1 1 Cl 1S 1.99863
2 2S 1.98689
3 2PX 1.98804
4 2PY 1.99106
5 2PZ 1.99158
6 3S 1.48016
7 3PX 1.03096
8 3PY 1.28678
9 3PZ 1.28033
10 4S 0.50076
11 4PX 0.25858
12 4PY 0.50140
13 4PZ 0.59111
14 5XX 0.01144
15 5YY -0.01781
16 5ZZ -0.01884
17 5XY 0.01094
18 5XZ 0.00632
19 5YZ 0.00116
20 2 O 1S 1.99266
21 2S 0.92920
22 2PX 1.14160
23 2PY 0.78822
24 2PZ 0.87786
25 3S 1.08940
26 3PX 0.66252
27 3PY 0.33483
28 3PZ 0.53641
29 4XX -0.01749
30 4YY 0.01442
31 4ZZ -0.01123
32 4XY 0.00842
33 4XZ 0.00044
34 4YZ 0.01066
35 3 O 1S 1.99266
36 2S 0.92990
37 2PX 0.82134
38 2PY 1.11800
39 2PZ 0.86638
40 3S 1.10027
41 3PX 0.36813
42 3PY 0.61920
43 3PZ 0.53463
44 4XX 0.01027
45 4YY -0.01545
46 4ZZ -0.01181
47 4XY 0.01026
48 4XZ 0.00988
49 4YZ 0.00135
50 4 O 1S 1.99267
51 2S 0.92946
52 2PX 0.92738
53 2PY 1.00479
54 2PZ 0.87388
55 3S 1.08622
56 3PX 0.46207
57 3PY 0.54293
58 3PZ 0.53610
59 4XX -0.00041
60 4YY -0.00725
61 4ZZ -0.01098
62 4XY 0.01296
63 4XZ 0.00688
64 4YZ 0.00413
65 5 O 1S 1.99267
66 2S 0.92982
67 2PX 1.14995
68 2PY 0.78247
69 2PZ 0.87297
70 3S 1.08718
71 3PX 0.66828
72 3PY 0.33249
73 3PZ 0.53420
74 4XX -0.01777
75 4YY 0.01548
76 4ZZ -0.01099
77 4XY 0.00767
78 4XZ 0.00046
79 4YZ 0.01059
80 6 N 1S 1.99178
81 2S 0.81555
82 2PX 0.81868
83 2PY 0.81368
84 2PZ 0.77123
85 3S 0.65227
86 3PX 0.16609
87 3PY 0.12936
88 3PZ 0.43105
89 4XX 0.01685
90 4YY 0.01832
91 4ZZ -0.02610
92 4XY 0.05472
93 4XZ 0.01863
94 4YZ 0.02273
95 7 N 1S 1.99178
96 2S 0.81662
97 2PX 0.83148
98 2PY 0.80354
99 2PZ 0.76732
100 3S 0.65139
101 3PX 0.21709
102 3PY 0.09004
103 3PZ 0.43161
104 4XX 0.01764
105 4YY 0.02339
106 4ZZ -0.02583
107 4XY 0.04781
108 4XZ 0.01268
109 4YZ 0.02848
110 8 C 1S 1.99165
111 2S 0.71822
112 2PX 0.72169
113 2PY 0.73463
114 2PZ 0.65230
115 3S 0.41443
116 3PX 0.01701
117 3PY -0.01051
118 3PZ 0.40202
119 4XX 0.00443
120 4YY 0.00391
121 4ZZ -0.02295
122 4XY 0.01820
123 4XZ 0.00617
124 4YZ 0.00654
125 9 C 1S 1.99165
126 2S 0.72017
127 2PX 0.68540
128 2PY 0.77698
129 2PZ 0.63998
130 3S 0.41123
131 3PX 0.02123
132 3PY 0.00277
133 3PZ 0.40457
134 4XX 0.00830
135 4YY 0.00223
136 4ZZ -0.02267
137 4XY 0.01609
138 4XZ 0.00620
139 4YZ 0.00633
140 10 C 1S 1.99180
141 2S 0.71505
142 2PX 0.74770
143 2PY 0.79070
144 2PZ 0.54190
145 3S 0.54461
146 3PX 0.27547
147 3PY 0.21221
148 3PZ 0.36502
149 4XX 0.00122
150 4YY 0.01165
151 4ZZ -0.02302
152 4XY 0.01005
153 4XZ 0.00667
154 4YZ 0.00249
155 11 C 1S 1.99180
156 2S 0.72181
157 2PX 0.66503
158 2PY 0.76117
159 2PZ 0.59344
160 3S 0.49133
161 3PX 0.18985
162 3PY 0.27713
163 3PZ 0.40571
164 4XX 0.01054
165 4YY 0.00469
166 4ZZ -0.02345
167 4XY 0.01430
168 4XZ 0.00788
169 4YZ 0.00722
170 12 C 1S 1.99177
171 2S 0.71683
172 2PX 0.77359
173 2PY 0.75921
174 2PZ 0.54025
175 3S 0.52944
176 3PX 0.20241
177 3PY 0.24260
178 3PZ 0.37652
179 4XX 0.00573
180 4YY 0.00515
181 4ZZ -0.02281
182 4XY 0.01186
183 4XZ 0.00378
184 4YZ 0.00485
185 13 C 1S 1.99173
186 2S 0.71138
187 2PX 0.74681
188 2PY 0.75997
189 2PZ 0.57869
190 3S 0.54471
191 3PX 0.14154
192 3PY 0.26795
193 3PZ 0.40312
194 4XX -0.00082
195 4YY 0.01342
196 4ZZ -0.02307
197 4XY 0.01086
198 4XZ 0.00503
199 4YZ 0.00226
200 14 H 1S 0.50871
201 2S 0.25231
202 15 H 1S 0.51895
203 2S 0.27236
204 16 H 1S 0.52225
205 2S 0.28189
Condensed to atoms (all electrons):
Input ​
Gross orbital populations:
TOTAL ALPHA BETA SPIN
1 1 C 1S 1.99219 0.99610 0.99610 0.00000
2 2S 0.68297 0.34147 0.34150 -0.00003
3 2PX 0.68503 0.34292 0.34211 0.00082
4 2PY 0.68528 0.34242 0.34287 -0.00045
5 2PZ 0.71800 0.35904 0.35896 0.00008
6 3S 0.58343 0.29168 0.29175 -0.00008
7 3PX 0.25325 0.12701 0.12623 0.00078
8 3PY 0.27660 0.13814 0.13846 -0.00031
9 3PZ 0.31787 0.15892 0.15895 -0.00002
10 4XX -0.00425 -0.00210 -0.00214 0.00004
11 4YY -0.00752 -0.00378 -0.00375 -0.00003
12 4ZZ -0.00957 -0.00479 -0.00478 -0.00002
13 4XY 0.00774 0.00387 0.00387 0.00000
14 4XZ 0.00634 0.00317 0.00317 0.00000
15 4YZ 0.00952 0.00480 0.00472 0.00007
16 2 C 1S 1.99224 0.99613 0.99612 0.00001
17 2S 0.68731 0.34407 0.34324 0.00082
18 2PX 0.69576 0.34843 0.34733 0.00109
19 2PY 0.69718 0.34923 0.34795 0.00128
20 2PZ 0.71906 0.35985 0.35920 0.00065
21 3S 0.56950 0.28458 0.28492 -0.00034
22 3PX 0.24890 0.12360 0.12530 -0.00170
23 3PY 0.27085 0.13564 0.13521 0.00043
24 3PZ 0.32013 0.16007 0.16006 0.00001
25 4XX -0.00480 -0.00245 -0.00235 -0.00010
26 4YY -0.00619 -0.00304 -0.00315 0.00011
27 4ZZ -0.00959 -0.00482 -0.00477 -0.00005
28 4XY 0.00777 0.00387 0.00390 -0.00003
29 4XZ 0.00675 0.00340 0.00334 0.00006
30 4YZ 0.00853 0.00421 0.00432 -0.00011
31 3 C 1S 1.99247 0.99623 0.99624 -0.00001
32 2S 0.70345 0.34880 0.35466 -0.00586
33 2PX 0.66842 0.33118 0.33724 -0.00606
34 2PY 0.78421 0.38715 0.39706 -0.00992
35 2PZ 0.67006 0.32695 0.34311 -0.01616
36 3S 0.43072 0.20794 0.22277 -0.01483
37 3PX 0.20605 0.10514 0.10091 0.00423
38 3PY 0.18422 0.08664 0.09759 -0.01095
39 3PZ 0.19079 0.09284 0.09795 -0.00510
40 4XX -0.00504 -0.00237 -0.00267 0.00030
41 4YY 0.00172 0.00081 0.00090 -0.00009
42 4ZZ -0.00463 -0.00194 -0.00269 0.00075
43 4XY 0.01706 0.00856 0.00849 0.00007
44 4XZ 0.02053 0.01350 0.00703 0.00647
45 4YZ 0.01130 0.00723 0.00406 0.00317
46 4 C 1S 1.99190 0.99586 0.99604 -0.00017
47 2S 0.70780 0.36473 0.34307 0.02166
48 2PX 0.72191 0.37897 0.34294 0.03603
49 2PY 0.75572 0.38542 0.37030 0.01513
50 2PZ 0.59998 0.53415 0.06583 0.46832
51 3S 0.49460 0.28197 0.21263 0.06934
52 3PX 0.18339 0.10531 0.07807 0.02724
53 3PY 0.18595 0.10006 0.08589 0.01417
54 3PZ 0.40345 0.34961 0.05384 0.29577
55 4XX -0.00181 -0.00399 0.00217 -0.00616
56 4YY 0.00147 -0.00306 0.00453 -0.00759
57 4ZZ -0.02285 -0.00636 -0.01648 0.01012
58 4XY 0.01283 0.00648 0.00634 0.00014
59 4XZ 0.00457 0.00223 0.00234 -0.00012
60 4YZ 0.00359 0.00185 0.00174 0.00011
61 5 C 1S 1.99221 0.99609 0.99612 -0.00002
62 2S 0.68523 0.34048 0.34475 -0.00428
63 2PX 0.70146 0.34223 0.35923 -0.01699
64 2PY 0.69467 0.34507 0.34960 -0.00453
65 2PZ 0.70491 0.35017 0.35474 -0.00456
66 3S 0.58108 0.28284 0.29825 -0.01541
67 3PX 0.25009 0.11658 0.13351 -0.01693
68 3PY 0.28354 0.13877 0.14477 -0.00600
69 3PZ 0.31768 0.15131 0.16638 -0.01507
70 4XX -0.00373 -0.00204 -0.00169 -0.00034
71 4YY -0.00771 -0.00382 -0.00389 0.00007
72 4ZZ -0.01006 -0.00475 -0.00531 0.00056
73 4XY 0.00784 0.00397 0.00387 0.00010
74 4XZ 0.00711 0.00572 0.00138 0.00434
75 4YZ 0.01085 0.00626 0.00459 0.00167
76 6 C 1S 1.99219 0.99609 0.99609 0.00000
77 2S 0.68314 0.34167 0.34147 0.00021
78 2PX 0.69338 0.34687 0.34651 0.00037
79 2PY 0.67555 0.33799 0.33756 0.00043
80 2PZ 0.71931 0.36013 0.35918 0.00095
81 3S 0.58406 0.29229 0.29177 0.00052
82 3PX 0.29786 0.14923 0.14863 0.00060
83 3PY 0.23249 0.11625 0.11624 0.00002
84 3PZ 0.31646 0.15860 0.15786 0.00073
85 4XX -0.00918 -0.00460 -0.00458 -0.00002
86 4YY -0.00188 -0.00098 -0.00090 -0.00008
87 4ZZ -0.00905 -0.00452 -0.00453 0.00001
88 4XY 0.00785 0.00392 0.00393 -0.00001
89 4XZ 0.01022 0.00507 0.00515 -0.00008
90 4YZ 0.00420 0.00212 0.00208 0.00005
91 7 H 1S 0.53793 0.26903 0.26890 0.00013
92 2S 0.35499 0.17749 0.17750 -0.00002
93 3PX 0.00336 0.00169 0.00168 0.00001
94 3PY 0.00376 0.00188 0.00188 0.00000
95 3PZ 0.00488 0.00244 0.00244 0.00000
96 8 H 1S 0.53757 0.26848 0.26910 -0.00062
97 2S 0.36185 0.18095 0.18089 0.00006
98 3PX 0.00250 0.00125 0.00125 0.00000
99 3PY 0.00376 0.00188 0.00188 0.00000
100 3PZ 0.00575 0.00288 0.00287 0.00001
101 9 H 1S 0.55533 0.29406 0.26127 0.03279
102 2S 0.35425 0.19115 0.16310 0.02806
103 3PX 0.00330 0.00162 0.00167 -0.00005
104 3PY 0.00322 0.00171 0.00151 0.00019
105 3PZ 0.00659 0.00328 0.00331 -0.00003
106 10 H 1S 0.53600 0.25951 0.27649 -0.01697
107 2S 0.37351 0.17237 0.20114 -0.02878
108 3PX 0.00357 0.00184 0.00173 0.00010
109 3PY 0.00627 0.00316 0.00311 0.00006
110 3PZ 0.00309 0.00279 0.00030 0.00248
111 11 H 1S 0.53284 0.27987 0.25297 0.02690
112 2S 0.35370 0.18597 0.16772 0.01825
113 3PX 0.00320 0.00158 0.00162 -0.00004
114 3PY 0.00381 0.00191 0.00190 0.00001
115 3PZ 0.00507 0.00252 0.00255 -0.00004
116 12 H 1S 0.53733 0.26843 0.26891 -0.00048
117 2S 0.35302 0.17620 0.17682 -0.00062
118 3PX 0.00513 0.00257 0.00256 0.00001
119 3PY 0.00230 0.00115 0.00114 0.00001
120 3PZ 0.00458 0.00229 0.00229 0.00000
121 13 H 1S 0.53691 0.26831 0.26860 -0.00029
122 2S 0.34948 0.17437 0.17510 -0.00073
123 3PX 0.00342 0.00171 0.00171 0.00000
124 3PY 0.00229 0.00115 0.00114 0.00001
125 3PZ 0.00630 0.00315 0.00315 0.00001
126 14 H 1S 0.53162 0.27940 0.25222 0.02719
127 2S 0.34592 0.18248 0.16344 0.01904
128 3PX 0.00251 0.00128 0.00123 0.00004
129 3PY 0.00385 0.00193 0.00192 0.00001
130 3PZ 0.00574 0.00282 0.00292 -0.00010
131 15 H 1S 0.53694 0.26886 0.26809 0.00077
132 2S 0.34947 0.17521 0.17426 0.00094
133 3PX 0.00248 0.00124 0.00124 0.00000
134 3PY 0.00365 0.00182 0.00183 0.00000
135 3PZ 0.00588 0.00294 0.00294 0.00000
136 16 H 1S 0.52866 0.26420 0.26446 -0.00026
137 2S 0.33517 0.16710 0.16807 -0.00096
138 3PX 0.00363 0.00181 0.00181 0.00000
139 3PY 0.00323 0.00162 0.00161 0.00001
140 3PZ 0.00512 0.00257 0.00256 0.00001
141 17 O 1S 1.99253 0.99629 0.99625 0.00004
142 2S 0.89644 0.45201 0.44443 0.00758
143 2PX 0.81043 0.41332 0.39712 0.01620
144 2PY 1.15079 0.58442 0.56637 0.01805
145 2PZ 0.95674 0.49048 0.46626 0.02421
146 3S 0.98710 0.48822 0.49888 -0.01066
147 3PX 0.40330 0.20249 0.20081 0.00168
148 3PY 0.75840 0.37837 0.38002 -0.00165
149 3PZ 0.58409 0.29540 0.28869 0.00671
150 4XX 0.00407 0.00196 0.00212 -0.00016
151 4YY -0.01452 -0.00738 -0.00714 -0.00023
152 4ZZ -0.00648 -0.00314 -0.00334 0.00020
153 4XY 0.00247 0.00141 0.00106 0.00035
154 4XZ 0.01011 0.00508 0.00503 0.00005
155 4YZ 0.00271 0.00137 0.00133 0.00004
156 18 H 1S 0.50330 0.25165 0.25165 0.00000
157 2S 0.16800 0.08947 0.07854 0.01093
158 3PX 0.01760 0.00886 0.00875 0.00011
159 3PY 0.01140 0.00579 0.00561 0.00018
160 3PZ 0.01092 0.00547 0.00545 0.00002
Condensed to atoms (all electrons):
Output text ​
xml
<comment class="example.output" id="l601.grossorbpop">
<module cmlx:templateRef="l601.grossorbpop">
<array dataType="xsd:integer" dictRef="cc: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" delimiter="|" dictRef="x:label" size="205">1 Cl 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5XX|5YY|5ZZ|5XY|5XZ|5YZ|2 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|3 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|4 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|5 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S</array>
<matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="205">1.99863 1.98689 1.98804 1.99106 1.99158 1.48016 1.03096 1.28678 1.28033 0.50076 0.25858 0.50140 0.59111 0.01144 -0.01781 -0.01884 0.01094 0.00632 0.00116 1.99266 0.92920 1.14160 0.78822 0.87786 1.08940 0.66252 0.33483 0.53641 -0.01749 0.01442 -0.01123 0.00842 0.00044 0.01066 1.99266 0.92990 0.82134 1.11800 0.86638 1.10027 0.36813 0.61920 0.53463 0.01027 -0.01545 -0.01181 0.01026 0.00988 0.00135 1.99267 0.92946 0.92738 1.00479 0.87388 1.08622 0.46207 0.54293 0.53610 -0.00041 -0.00725 -0.01098 0.01296 0.00688 0.00413 1.99267 0.92982 1.14995 0.78247 0.87297 1.08718 0.66828 0.33249 0.53420 -0.01777 0.01548 -0.01099 0.00767 0.00046 0.01059 1.99178 0.81555 0.81868 0.81368 0.77123 0.65227 0.16609 0.12936 0.43105 0.01685 0.01832 -0.02610 0.05472 0.01863 0.02273 1.99178 0.81662 0.83148 0.80354 0.76732 0.65139 0.21709 0.09004 0.43161 0.01764 0.02339 -0.02583 0.04781 0.01268 0.02848 1.99165 0.71822 0.72169 0.73463 0.65230 0.41443 0.01701 -0.01051 0.40202 0.00443 0.00391 -0.02295 0.01820 0.00617 0.00654 1.99165 0.72017 0.68540 0.77698 0.63998 0.41123 0.02123 0.00277 0.40457 0.00830 0.00223 -0.02267 0.01609 0.00620 0.00633 1.99180 0.71505 0.74770 0.79070 0.54190 0.54461 0.27547 0.21221 0.36502 0.00122 0.01165 -0.02302 0.01005 0.00667 0.00249 1.99180 0.72181 0.66503 0.76117 0.59344 0.49133 0.18985 0.27713 0.40571 0.01054 0.00469 -0.02345 0.01430 0.00788 0.00722 1.99177 0.71683 0.77359 0.75921 0.54025 0.52944 0.20241 0.24260 0.37652 0.00573 0.00515 -0.02281 0.01186 0.00378 0.00485 1.99173 0.71138 0.74681 0.75997 0.57869 0.54471 0.14154 0.26795 0.40312 -0.00082 0.01342 -0.02307 0.01086 0.00503 0.00226 0.50871 0.25231 0.51895 0.27236 0.52225 0.28189</matrix>
</module>
</comment>Output text ​
xml
<comment class="example.output2" id="l601.grossorbpop">
<module cmlx:templateRef="l601.grossorbpop">
<array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
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<array dataType="xsd:double" dictRef="g:totaloccup" size="160">1.99219 0.68297 0.68503 0.68528 0.71800 0.58343 0.25325 0.27660 0.31787 -0.00425 -0.00752 -0.00957 0.00774 0.00634 0.00952 1.99224 0.68731 0.69576 0.69718 0.71906 0.56950 0.24890 0.27085 0.32013 -0.00480 -0.00619 -0.00959 0.00777 0.00675 0.00853 1.99247 0.70345 0.66842 0.78421 0.67006 0.43072 0.20605 0.18422 0.19079 -0.00504 0.00172 -0.00463 0.01706 0.02053 0.01130 1.99190 0.70780 0.72191 0.75572 0.59998 0.49460 0.18339 0.18595 0.40345 -0.00181 0.00147 -0.02285 0.01283 0.00457 0.00359 1.99221 0.68523 0.70146 0.69467 0.70491 0.58108 0.25009 0.28354 0.31768 -0.00373 -0.00771 -0.01006 0.00784 0.00711 0.01085 1.99219 0.68314 0.69338 0.67555 0.71931 0.58406 0.29786 0.23249 0.31646 -0.00918 -0.00188 -0.00905 0.00785 0.01022 0.00420 0.53793 0.35499 0.00336 0.00376 0.00488 0.53757 0.36185 0.00250 0.00376 0.00575 0.55533 0.35425 0.00330 0.00322 0.00659 0.53600 0.37351 0.00357 0.00627 0.00309 0.53284 0.35370 0.00320 0.00381 0.00507 0.53733 0.35302 0.00513 0.00230 0.00458 0.53691 0.34948 0.00342 0.00229 0.00630 0.53162 0.34592 0.00251 0.00385 0.00574 0.53694 0.34947 0.00248 0.00365 0.00588 0.52866 0.33517 0.00363 0.00323 0.00512 1.99253 0.89644 0.81043 1.15079 0.95674 0.98710 0.40330 0.75840 0.58409 0.00407 -0.01452 -0.00648 0.00247 0.01011 0.00271 0.50330 0.16800 0.01760 0.01140 0.01092</array>
<array dataType="xsd:double" dictRef="g:alphaoccup" size="160">0.99610 0.34147 0.34292 0.34242 0.35904 0.29168 0.12701 0.13814 0.15892 -0.00210 -0.00378 -0.00479 0.00387 0.00317 0.00480 0.99613 0.34407 0.34843 0.34923 0.35985 0.28458 0.12360 0.13564 0.16007 -0.00245 -0.00304 -0.00482 0.00387 0.00340 0.00421 0.99623 0.34880 0.33118 0.38715 0.32695 0.20794 0.10514 0.08664 0.09284 -0.00237 0.00081 -0.00194 0.00856 0.01350 0.00723 0.99586 0.36473 0.37897 0.38542 0.53415 0.28197 0.10531 0.10006 0.34961 -0.00399 -0.00306 -0.00636 0.00648 0.00223 0.00185 0.99609 0.34048 0.34223 0.34507 0.35017 0.28284 0.11658 0.13877 0.15131 -0.00204 -0.00382 -0.00475 0.00397 0.00572 0.00626 0.99609 0.34167 0.34687 0.33799 0.36013 0.29229 0.14923 0.11625 0.15860 -0.00460 -0.00098 -0.00452 0.00392 0.00507 0.00212 0.26903 0.17749 0.00169 0.00188 0.00244 0.26848 0.18095 0.00125 0.00188 0.00288 0.29406 0.19115 0.00162 0.00171 0.00328 0.25951 0.17237 0.00184 0.00316 0.00279 0.27987 0.18597 0.00158 0.00191 0.00252 0.26843 0.17620 0.00257 0.00115 0.00229 0.26831 0.17437 0.00171 0.00115 0.00315 0.27940 0.18248 0.00128 0.00193 0.00282 0.26886 0.17521 0.00124 0.00182 0.00294 0.26420 0.16710 0.00181 0.00162 0.00257 0.99629 0.45201 0.41332 0.58442 0.49048 0.48822 0.20249 0.37837 0.29540 0.00196 -0.00738 -0.00314 0.00141 0.00508 0.00137 0.25165 0.08947 0.00886 0.00579 0.00547</array>
<array dataType="xsd:double" dictRef="g:betaoccup" size="160">0.99610 0.34150 0.34211 0.34287 0.35896 0.29175 0.12623 0.13846 0.15895 -0.00214 -0.00375 -0.00478 0.00387 0.00317 0.00472 0.99612 0.34324 0.34733 0.34795 0.35920 0.28492 0.12530 0.13521 0.16006 -0.00235 -0.00315 -0.00477 0.00390 0.00334 0.00432 0.99624 0.35466 0.33724 0.39706 0.34311 0.22277 0.10091 0.09759 0.09795 -0.00267 0.00090 -0.00269 0.00849 0.00703 0.00406 0.99604 0.34307 0.34294 0.37030 0.06583 0.21263 0.07807 0.08589 0.05384 0.00217 0.00453 -0.01648 0.00634 0.00234 0.00174 0.99612 0.34475 0.35923 0.34960 0.35474 0.29825 0.13351 0.14477 0.16638 -0.00169 -0.00389 -0.00531 0.00387 0.00138 0.00459 0.99609 0.34147 0.34651 0.33756 0.35918 0.29177 0.14863 0.11624 0.15786 -0.00458 -0.00090 -0.00453 0.00393 0.00515 0.00208 0.26890 0.17750 0.00168 0.00188 0.00244 0.26910 0.18089 0.00125 0.00188 0.00287 0.26127 0.16310 0.00167 0.00151 0.00331 0.27649 0.20114 0.00173 0.00311 0.00030 0.25297 0.16772 0.00162 0.00190 0.00255 0.26891 0.17682 0.00256 0.00114 0.00229 0.26860 0.17510 0.00171 0.00114 0.00315 0.25222 0.16344 0.00123 0.00192 0.00292 0.26809 0.17426 0.00124 0.00183 0.00294 0.26446 0.16807 0.00181 0.00161 0.00256 0.99625 0.44443 0.39712 0.56637 0.46626 0.49888 0.20081 0.38002 0.28869 0.00212 -0.00714 -0.00334 0.00106 0.00503 0.00133 0.25165 0.07854 0.00875 0.00561 0.00545</array>
<array dataType="xsd:double" dictRef="g:spin" size="160">0.00000 -0.00003 0.00082 -0.00045 0.00008 -0.00008 0.00078 -0.00031 -0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00007 0.00001 0.00082 0.00109 0.00128 0.00065 -0.00034 -0.00170 0.00043 0.00001 -0.00010 0.00011 -0.00005 -0.00003 0.00006 -0.00011 -0.00001 -0.00586 -0.00606 -0.00992 -0.01616 -0.01483 0.00423 -0.01095 -0.00510 0.00030 -0.00009 0.00075 0.00007 0.00647 0.00317 -0.00017 0.02166 0.03603 0.01513 0.46832 0.06934 0.02724 0.01417 0.29577 -0.00616 -0.00759 0.01012 0.00014 -0.00012 0.00011 -0.00002 -0.00428 -0.01699 -0.00453 -0.00456 -0.01541 -0.01693 -0.00600 -0.01507 -0.00034 0.00007 0.00056 0.00010 0.00434 0.00167 0.00000 0.00021 0.00037 0.00043 0.00095 0.00052 0.00060 0.00002 0.00073 -0.00002 -0.00008 0.00001 -0.00001 -0.00008 0.00005 0.00013 -0.00002 0.00001 0.00000 0.00000 -0.00062 0.00006 0.00000 0.00000 0.00001 0.03279 0.02806 -0.00005 0.00019 -0.00003 -0.01697 -0.02878 0.00010 0.00006 0.00248 0.02690 0.01825 -0.00004 0.00001 -0.00004 -0.00048 -0.00062 0.00001 0.00001 0.00000 -0.00029 -0.00073 0.00000 0.00001 0.00001 0.02719 0.01904 0.00004 0.00001 -0.00010 0.00077 0.00094 0.00000 0.00000 0.00000 -0.00026 -0.00096 0.00000 0.00001 0.00001 0.00004 0.00758 0.01620 0.01805 0.02421 -0.01066 0.00168 -0.00165 0.00671 -0.00016 -0.00023 0.00020 0.00035 0.00005 0.00004 0.00000 0.01093 0.00011 0.00018 0.00002</array>
</module>
</comment>Template definition ​
xml
<templateList> <template id="gross" pattern="\s{20,}\d+.*" endPattern=".*$\s{20,}\d+.*" endPattern2="~" endOffset="1" repeat="*"> <record id="serial">{1_5I,cc:serial}</record> <record id="row" repeat="*">{I,cc:serial}{X,x:label}\s{7,}{1_5F,x:floatArr}</record>
</template> <template id="gross" pattern="\s{20,}TOTAL\s*ALPHA\s*BETA\s*SPIN.*" endPattern=".*$\s{20,}\d+.*" endPattern2="~" endOffset="1"> <record /> <record id="row" repeat="*">{I,cc:serial}{X,x:label}\s{7,}{F,g:totaloccup}{F,g:alphaoccup}{F,g:betaoccup}{F,g:spin}</record>
</template>
</templateList>
<transform process="joinArrays" xpath=".//cml:array[@dictRef='cc:serial']" />
<transform process="createMatrix" xpath="." from=".//cml:array[@dictRef='x:floatArr']" dictRef="g:totaloccup" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:serial']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:label']" delimiter="|" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:totaloccup']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:alphaoccup']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:betaoccup']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='g:spin']" />
<transform process="pullup" xpath=".//cml:array" repeat="3" />
<transform process="pullup" xpath=".//cml:matrix" repeat="3" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />