orbitalenergies ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Orca log |
| id | orbitalenergies |
| name | Orbital energies section |
| pattern | \s*\-+\s*$\s*ORBITAL\sENERGIES\s*$\s*\-+\s* |
| endPattern | \s+\*{5,}.* |
| endPattern2 | \-+.*$\S+.* |
| endPattern3 | ~ |
| endOffset | 0 |
| repeat | * |
| xml:base | job/orbitals/orbitalenergies.xml |
Input ​
----------------
ORBITAL ENERGIES
----------------
SPIN UP ORBITALS
NO OCC E(Eh) E(eV)
0 1.0000 -323.657979 -8807.1814
1 1.0000 -323.657978 -8807.1813
2 1.0000 -39.280111 -1068.8662
3 1.0000 -39.280108 -1068.8661
4 1.0000 -34.452726 -937.5063
5 1.0000 -34.452724 -937.5063
6 1.0000 -34.452450 -937.4988
7 1.0000 -34.452447 -937.4988
8 1.0000 -34.423407 -936.7085
9 1.0000 -34.423406 -936.7085
10 1.0000 -14.766703 -401.8224
11 1.0000 -14.766701 -401.8224
12 1.0000 -14.644236 -398.4899
13 1.0000 -14.644236 -398.4899
14 1.0000 -14.644233 -398.4898
15 1.0000 -14.644233 -398.4898
16 1.0000 -14.631592 -398.1459
17 1.0000 -14.631589 -398.1458
18 1.0000 -14.631553 -398.1448
19 1.0000 -14.631553 -398.1448
20 1.0000 -14.598246 -397.2385
21 1.0000 -14.598246 -397.2385
22 1.0000 -4.713677 -128.2657
23 1.0000 -4.713677 -128.2657
24 1.0000 -3.209603 -87.3377
25 1.0000 -3.209603 -87.3377
26 1.0000 -3.209031 -87.3222
27 1.0000 -3.209031 -87.3222
28 1.0000 -3.152562 -85.7856
29 1.0000 -3.152561 -85.7856
30 1.0000 -1.387210 -37.7479
31 1.0000 -1.379013 -37.5249
32 1.0000 -1.216529 -33.1034
33 1.0000 -1.209335 -32.9077
34 1.0000 -1.209075 -32.9006
35 1.0000 -1.208352 -32.8809
36 1.0000 -1.199361 -32.6363
37 1.0000 -1.199282 -32.6341
38 1.0000 -1.161818 -31.6147
39 1.0000 -1.161704 -31.6116
40 1.0000 -0.821106 -22.3434
41 1.0000 -0.820190 -22.3185
42 1.0000 -0.804850 -21.9011
43 1.0000 -0.797990 -21.7144
44 1.0000 -0.797409 -21.6986
45 1.0000 -0.793806 -21.6006
46 1.0000 -0.793189 -21.5838
47 1.0000 -0.789706 -21.4890
48 1.0000 -0.781501 -21.2657
49 1.0000 -0.775091 -21.0913
50 1.0000 -0.763568 -20.7777
51 1.0000 -0.759201 -20.6589
52 1.0000 -0.758066 -20.6280
53 1.0000 -0.753989 -20.5171
54 1.0000 -0.751502 -20.4494
55 1.0000 -0.751035 -20.4367
56 1.0000 -0.747080 -20.3291
57 1.0000 -0.743042 -20.2192
58 1.0000 -0.736553 -20.0426
59 1.0000 -0.720697 -19.6112
60 1.0000 -0.686689 -18.6858
61 1.0000 -0.671463 -18.2714
62 1.0000 -0.658016 -17.9055
63 1.0000 -0.654115 -17.7994
64 1.0000 -0.646827 -17.6011
65 1.0000 -0.643733 -17.5169
66 1.0000 -0.638392 -17.3715
67 1.0000 -0.636624 -17.3234
68 1.0000 -0.630726 -17.1629
69 1.0000 -0.630283 -17.1509
70 1.0000 -0.626973 -17.0608
71 1.0000 -0.626813 -17.0565
72 1.0000 -0.547963 -14.9108
73 1.0000 -0.547607 -14.9011
74 1.0000 -0.541200 -14.7268
75 1.0000 -0.539310 -14.6754
76 1.0000 -0.512601 -13.9486
77 1.0000 -0.486803 -13.2466
78 1.0000 -0.482326 -13.1247
79 1.0000 -0.464153 -12.6303
80 0.0000 -0.240798 -6.5524
81 0.0000 -0.225669 -6.1408
82 0.0000 -0.222898 -6.0654
83 0.0000 -0.211297 -5.7497
84 0.0000 -0.177959 -4.8425
85 0.0000 -0.171478 -4.6662
86 0.0000 -0.169379 -4.6090
87 0.0000 -0.161322 -4.3898
88 0.0000 -0.158061 -4.3011
89 0.0000 -0.153765 -4.1842
90 0.0000 -0.151644 -4.1265
91 0.0000 -0.142134 -3.8677
92 0.0000 -0.118673 -3.2293
93 0.0000 -0.100828 -2.7437
94 0.0000 -0.097309 -2.6479
95 0.0000 -0.096659 -2.6302
96 0.0000 -0.092948 -2.5293
97 0.0000 -0.092875 -2.5273
98 0.0000 -0.082603 -2.2478
99 0.0000 -0.080086 -2.1793
100 0.0000 -0.077679 -2.1137
101 0.0000 -0.072165 -1.9637
102 0.0000 -0.045970 -1.2509
103 0.0000 -0.044697 -1.2163
104 0.0000 -0.038631 -1.0512
105 0.0000 -0.038272 -1.0414
106 0.0000 -0.028839 -0.7847
107 0.0000 0.003252 0.0885
108 0.0000 0.003626 0.0987
109 0.0000 0.028158 0.7662
110 0.0000 0.037998 1.0340
111 0.0000 0.045099 1.2272
112 0.0000 0.049057 1.3349
113 0.0000 0.063063 1.7160
114 0.0000 0.064890 1.7657
115 0.0000 0.065250 1.7755
116 0.0000 0.069600 1.8939
117 0.0000 0.071539 1.9467
118 0.0000 0.080476 2.1899
119 0.0000 0.081683 2.2227
120 0.0000 0.087189 2.3725
121 0.0000 0.115178 3.1342
122 0.0000 0.119811 3.2602
123 0.0000 0.123387 3.3575
124 0.0000 0.136719 3.7203
125 0.0000 0.137368 3.7380
126 0.0000 0.144429 3.9301
127 0.0000 0.145523 3.9599
128 0.0000 0.154166 4.1951
129 0.0000 0.160913 4.3787
130 0.0000 0.166323 4.5259
131 0.0000 0.166538 4.5317
132 0.0000 0.187412 5.0997
133 0.0000 0.191508 5.2112
134 0.0000 0.207695 5.6517
135 0.0000 0.215705 5.8696
136 0.0000 0.221316 6.0223
137 0.0000 0.228547 6.2191
138 0.0000 0.229264 6.2386
139 0.0000 0.241379 6.5683
140 0.0000 0.246454 6.7064
141 0.0000 0.252787 6.8787
142 0.0000 0.258733 7.0405
143 0.0000 0.259161 7.0521
144 0.0000 0.283673 7.7191
145 0.0000 0.285869 7.7789
146 0.0000 0.286176 7.7872
147 0.0000 0.297071 8.0837
148 0.0000 0.304070 8.2742
149 0.0000 0.305368 8.3095
150 0.0000 0.312779 8.5112
151 0.0000 0.313075 8.5192
152 0.0000 0.317191 8.6312
153 0.0000 0.320673 8.7260
154 0.0000 0.328979 8.9520
155 0.0000 0.331597 9.0232
156 0.0000 0.339337 9.2338
157 0.0000 0.342496 9.3198
158 0.0000 0.348529 9.4840
159 0.0000 0.351954 9.5772
160 0.0000 0.355939 9.6856
161 0.0000 0.365534 9.9467
162 0.0000 0.369595 10.0572
163 0.0000 0.380253 10.3472
164 0.0000 0.381451 10.3798
165 0.0000 0.400366 10.8945
166 0.0000 0.415285 11.3005
167 0.0000 0.421934 11.4814
168 0.0000 0.439394 11.9565
169 0.0000 0.460740 12.5374
170 0.0000 0.464113 12.6292
171 0.0000 0.472868 12.8674
172 0.0000 0.474754 12.9187
173 0.0000 0.477592 12.9959
174 0.0000 0.528429 14.3793
175 0.0000 0.529196 14.4001
176 0.0000 0.544408 14.8141
177 0.0000 0.549977 14.9656
178 0.0000 0.554855 15.0984
179 0.0000 0.567729 15.4487
180 0.0000 0.598541 16.2871
181 0.0000 0.608019 16.5450
182 0.0000 0.627657 17.0794
183 0.0000 0.655795 17.8451
184 0.0000 0.657311 17.8863
185 0.0000 0.670469 18.2444
186 0.0000 0.674366 18.3504
187 0.0000 0.700423 19.0595
188 0.0000 0.728793 19.8315
189 0.0000 0.736663 20.0456
190 0.0000 0.755455 20.5570
191 0.0000 0.756948 20.5976
192 0.0000 0.778374 21.1806
193 0.0000 0.783845 21.3295
194 0.0000 0.813205 22.1284
195 0.0000 0.813472 22.1357
196 0.0000 0.826428 22.4882
197 0.0000 0.832082 22.6421
198 0.0000 0.849629 23.1196
199 0.0000 0.849639 23.1199
200 0.0000 0.854582 23.2544
201 0.0000 0.855593 23.2819
202 0.0000 0.860792 23.4233
203 0.0000 0.884413 24.0661
204 0.0000 0.892218 24.2785
205 0.0000 0.896880 24.4053
206 0.0000 0.917933 24.9782
207 0.0000 0.922411 25.1001
208 0.0000 0.931310 25.3422
209 0.0000 0.935221 25.4487
210 0.0000 0.963552 26.2196
211 0.0000 0.975796 26.5528
212 0.0000 1.000241 27.2179
213 0.0000 1.003272 27.3004
214 0.0000 1.004451 27.3325
215 0.0000 1.015804 27.6414
216 0.0000 1.020145 27.7596
217 0.0000 1.027505 27.9598
218 0.0000 1.032689 28.1009
219 0.0000 1.037200 28.2237
220 0.0000 1.051031 28.6000
221 0.0000 1.065081 28.9823
222 0.0000 1.076834 29.3021
223 0.0000 1.081542 29.4303
224 0.0000 1.086253 29.5585
225 0.0000 1.092706 29.7340
226 0.0000 1.107537 30.1376
227 0.0000 1.110436 30.2165
228 0.0000 1.131252 30.7829
229 0.0000 1.151745 31.3406
230 0.0000 1.155823 31.4516
231 0.0000 1.162246 31.6263
232 0.0000 1.243214 33.8296
233 0.0000 1.265476 34.4354
234 0.0000 1.279892 34.8276
235 0.0000 1.286375 35.0040
236 0.0000 1.303932 35.4818
237 0.0000 1.307092 35.5678
238 0.0000 1.321630 35.9634
239 0.0000 1.358905 36.9777
240 0.0000 1.378822 37.5197
241 0.0000 1.382581 37.6219
242 0.0000 1.384886 37.6847
243 0.0000 1.402923 38.1755
244 0.0000 1.403682 38.1961
245 0.0000 1.421250 38.6742
246 0.0000 1.422413 38.7058
247 0.0000 1.469473 39.9864
248 0.0000 1.497353 40.7450
249 0.0000 1.508301 41.0429
250 0.0000 1.508721 41.0544
251 0.0000 1.535207 41.7751
252 0.0000 1.543410 41.9983
253 0.0000 1.555178 42.3185
254 0.0000 1.560049 42.4511
255 0.0000 1.574761 42.8514
256 0.0000 1.578170 42.9442
257 0.0000 1.581829 43.0438
258 0.0000 1.584128 43.1063
259 0.0000 1.592418 43.3319
260 0.0000 1.596788 43.4508
261 0.0000 1.608797 43.7776
262 0.0000 1.610460 43.8228
263 0.0000 1.616772 43.9946
264 0.0000 1.625798 44.2402
265 0.0000 1.634858 44.4868
266 0.0000 1.657508 45.1031
267 0.0000 1.660296 45.1789
268 0.0000 1.674991 45.5788
269 0.0000 1.677323 45.6423
270 0.0000 1.686251 45.8852
271 0.0000 1.698176 46.2097
272 0.0000 1.727332 47.0031
273 0.0000 1.738260 47.3005
274 0.0000 1.738313 47.3019
275 0.0000 1.738540 47.3081
276 0.0000 1.757894 47.8347
277 0.0000 1.770769 48.1851
278 0.0000 1.776282 48.3351
279 0.0000 1.777871 48.3783
280 0.0000 1.802814 49.0571
281 0.0000 1.810099 49.2553
282 0.0000 1.810684 49.2712
283 0.0000 1.837461 49.9998
284 0.0000 1.842090 50.1258
285 0.0000 1.842680 50.1419
286 0.0000 1.849930 50.3391
287 0.0000 1.859857 50.6093
288 0.0000 1.884281 51.2739
289 0.0000 1.919223 52.2247
290 0.0000 1.922697 52.3193
291 0.0000 1.947441 52.9926
292 0.0000 1.956557 53.2406
293 0.0000 1.958755 53.3004
294 0.0000 1.961123 53.3649
295 0.0000 1.969717 53.5987
296 0.0000 2.012142 54.7532
297 0.0000 2.015404 54.8419
298 0.0000 2.053595 55.8812
299 0.0000 2.068992 56.3001
300 0.0000 2.069633 56.3176
301 0.0000 2.073897 56.4336
302 0.0000 2.100648 57.1615
303 0.0000 2.118061 57.6354
304 0.0000 2.124711 57.8163
305 0.0000 2.135558 58.1115
306 0.0000 2.159082 58.7516
307 0.0000 2.164053 58.8869
308 0.0000 2.183360 59.4123
309 0.0000 2.185958 59.4830
310 0.0000 2.190270 59.6003
311 0.0000 2.200078 59.8672
312 0.0000 2.208889 60.1069
313 0.0000 2.226528 60.5869
314 0.0000 2.241772 61.0017
315 0.0000 2.244471 61.0752
316 0.0000 2.250425 61.2372
317 0.0000 2.250497 61.2391
318 0.0000 2.255821 61.3840
319 0.0000 2.259545 61.4853
320 0.0000 2.262213 61.5580
321 0.0000 2.264964 61.6328
322 0.0000 2.274751 61.8991
323 0.0000 2.286048 62.2065
324 0.0000 2.300264 62.5934
325 0.0000 2.302174 62.6453
326 0.0000 2.315522 63.0086
327 0.0000 2.327847 63.3439
328 0.0000 2.336672 63.5841
329 0.0000 2.351648 63.9916
330 0.0000 2.353644 64.0459
331 0.0000 2.358297 64.1725
332 0.0000 2.363948 64.3263
333 0.0000 2.390579 65.0510
334 0.0000 2.390649 65.0529
335 0.0000 2.401531 65.3490
336 0.0000 2.402918 65.3867
337 0.0000 2.419453 65.8367
338 0.0000 2.419574 65.8399
339 0.0000 2.440106 66.3987
340 0.0000 2.448462 66.6260
341 0.0000 2.450858 66.6912
342 0.0000 2.462656 67.0123
343 0.0000 2.468107 67.1606
344 0.0000 2.469169 67.1895
345 0.0000 2.484982 67.6198
346 0.0000 2.507277 68.2265
347 0.0000 2.521722 68.6195
348 0.0000 2.534564 68.9690
349 0.0000 2.577856 70.1470
350 0.0000 2.578206 70.1565
351 0.0000 2.605825 70.9081
352 0.0000 2.619843 71.2896
353 0.0000 2.662446 72.4488
354 0.0000 2.696071 73.3638
355 0.0000 2.704219 73.5855
356 0.0000 2.779051 75.6218
357 0.0000 2.781481 75.6879
358 0.0000 2.793397 76.0122
359 0.0000 2.810029 76.4648
360 0.0000 2.915904 79.3458
361 0.0000 2.928130 79.6785
362 0.0000 2.933663 79.8290
363 0.0000 2.940988 80.0284
364 0.0000 2.943810 80.1051
365 0.0000 2.952320 80.3367
366 0.0000 2.964650 80.6722
367 0.0000 2.966034 80.7099
368 0.0000 2.973730 80.9193
369 0.0000 2.986206 81.2588
370 0.0000 2.999518 81.6210
371 0.0000 3.012922 81.9858
372 0.0000 3.042019 82.7775
373 0.0000 3.050432 83.0065
374 0.0000 3.054546 83.1184
375 0.0000 3.060267 83.2741
376 0.0000 3.065738 83.4230
377 0.0000 3.072933 83.6188
378 0.0000 3.073342 83.6299
379 0.0000 3.075751 83.6954
380 0.0000 3.170168 86.2647
381 0.0000 3.180692 86.5510
382 0.0000 3.185979 86.6949
383 0.0000 3.205509 87.2263
384 0.0000 3.207892 87.2912
385 0.0000 3.260928 88.7343
386 0.0000 3.267991 88.9266
387 0.0000 3.287312 89.4523
388 0.0000 3.357676 91.3670
389 0.0000 3.375655 91.8562
390 0.0000 3.382141 92.0327
391 0.0000 3.385793 92.1321
392 0.0000 3.406042 92.6831
393 0.0000 3.429832 93.3305
394 0.0000 3.459874 94.1480
395 0.0000 3.483438 94.7892
396 0.0000 3.629962 98.7763
397 0.0000 3.642439 99.1158
398 0.0000 3.667213 99.7899
399 0.0000 3.699854 100.6781
400 0.0000 3.706063 100.8471
401 0.0000 3.717595 101.1609
402 0.0000 3.750146 102.0467
403 0.0000 3.752215 102.1030
404 0.0000 3.796383 103.3048
405 0.0000 3.818185 103.8981
406 0.0000 3.859127 105.0122
407 0.0000 3.859429 105.0204
408 0.0000 3.869523 105.2951
409 0.0000 3.881285 105.6151
410 0.0000 3.885013 105.7166
411 0.0000 3.886559 105.7587
412 0.0000 3.886650 105.7611
413 0.0000 3.915222 106.5386
414 0.0000 3.915321 106.5413
415 0.0000 3.934972 107.0760
416 0.0000 3.956974 107.6747
417 0.0000 3.968897 107.9992
418 0.0000 4.027675 109.5986
419 0.0000 4.033781 109.7648
420 0.0000 4.047622 110.1414
421 0.0000 4.048533 110.1662
422 0.0000 4.073700 110.8510
423 0.0000 4.076964 110.9398
424 0.0000 4.083489 111.1174
425 0.0000 4.092455 111.3614
426 0.0000 4.129217 112.3617
427 0.0000 4.133794 112.4863
428 0.0000 4.135869 112.5427
429 0.0000 4.149799 112.9218
430 0.0000 4.162356 113.2635
431 0.0000 4.167782 113.4111
432 0.0000 4.168682 113.4356
433 0.0000 4.169988 113.4712
434 0.0000 4.174167 113.5849
435 0.0000 4.187077 113.9362
436 0.0000 4.189317 113.9971
437 0.0000 4.189417 113.9998
438 0.0000 4.203429 114.3811
439 0.0000 4.246843 115.5625
440 0.0000 4.247785 115.5881
441 0.0000 4.250136 115.6521
442 0.0000 4.252309 115.7112
443 0.0000 4.265013 116.0569
444 0.0000 4.265238 116.0630
445 0.0000 4.276271 116.3633
446 0.0000 4.282864 116.5427
447 0.0000 4.283559 116.5616
448 0.0000 4.291110 116.7670
449 0.0000 4.331306 117.8608
450 0.0000 4.336870 118.0122
451 0.0000 4.353720 118.4708
452 0.0000 4.364049 118.7518
453 0.0000 4.384547 119.3096
454 0.0000 4.391670 119.5034
455 0.0000 4.414266 120.1183
456 0.0000 4.460425 121.3743
457 0.0000 4.475630 121.7881
458 0.0000 4.478765 121.8734
459 0.0000 4.486319 122.0790
460 0.0000 4.490514 122.1931
461 0.0000 4.494815 122.3101
462 0.0000 4.499631 122.4412
463 0.0000 4.502317 122.5143
464 0.0000 4.531925 123.3199
465 0.0000 4.537808 123.4800
466 0.0000 4.543832 123.6440
467 0.0000 4.548027 123.7581
468 0.0000 4.550349 123.8213
469 0.0000 4.602197 125.2322
470 0.0000 4.603193 125.2593
471 0.0000 4.609650 125.4349
472 0.0000 4.609768 125.4382
473 0.0000 4.615547 125.5954
474 0.0000 4.616549 125.6227
475 0.0000 4.630980 126.0154
476 0.0000 4.645505 126.4106
477 0.0000 4.671410 127.1155
478 0.0000 4.671649 127.1220
479 0.0000 4.687714 127.5592
480 0.0000 4.697390 127.8225
481 0.0000 4.705759 128.0502
482 0.0000 4.712844 128.2430
483 0.0000 4.716372 128.3390
484 0.0000 4.744223 129.0969
485 0.0000 4.745862 129.1415
486 0.0000 4.746779 129.1664
487 0.0000 4.753167 129.3403
488 0.0000 4.762542 129.5954
489 0.0000 4.782005 130.1250
490 0.0000 4.796746 130.5261
491 0.0000 4.802337 130.6782
492 0.0000 4.865455 132.3958
493 0.0000 4.899373 133.3187
494 0.0000 4.943681 134.5244
495 0.0000 4.980542 135.5274
496 0.0000 5.030611 136.8899
497 0.0000 5.043867 137.2506
498 0.0000 5.049572 137.4058
499 0.0000 5.119067 139.2969
500 0.0000 5.207029 141.6905
501 0.0000 5.215501 141.9210
502 0.0000 5.219996 142.0433
503 0.0000 5.241696 142.6338
504 0.0000 5.243170 142.6739
505 0.0000 5.245666 142.7418
506 0.0000 5.347394 145.5100
507 0.0000 5.355426 145.7286
508 0.0000 5.358015 145.7990
509 0.0000 5.359108 145.8287
510 0.0000 5.386303 146.5687
511 0.0000 5.389689 146.6609
512 0.0000 5.393548 146.7659
513 0.0000 5.402045 146.9971
514 0.0000 5.447181 148.2253
515 0.0000 5.460910 148.5989
516 0.0000 5.470955 148.8722
517 0.0000 5.477733 149.0567
518 0.0000 5.478790 149.0854
519 0.0000 5.480508 149.1322
520 0.0000 5.507086 149.8554
521 0.0000 5.508723 149.9000
522 0.0000 5.513542 150.0311
523 0.0000 5.513661 150.0343
524 0.0000 5.554787 151.1534
525 0.0000 5.569554 151.5553
526 0.0000 5.613771 152.7585
527 0.0000 5.617522 152.8606
528 0.0000 5.622459 152.9949
529 0.0000 5.627137 153.1222
530 0.0000 5.684914 154.6944
531 0.0000 5.735393 156.0680
532 0.0000 5.771334 157.0460
533 0.0000 5.809812 158.0930
534 0.0000 5.816049 158.2627
535 0.0000 5.832757 158.7174
536 0.0000 5.840263 158.9216
537 0.0000 5.843600 159.0124
538 0.0000 5.846921 159.1028
539 0.0000 5.850278 159.1942
540 0.0000 6.521704 177.4646
541 0.0000 6.605982 179.7579
542 0.0000 6.623990 180.2479
543 0.0000 6.658721 181.1930
544 0.0000 6.658929 181.1987
545 0.0000 6.662312 181.2907
546 0.0000 6.665792 181.3854
547 0.0000 6.708752 182.5544
548 0.0000 6.816223 185.4789
549 0.0000 6.817045 185.5012
550 0.0000 6.874106 187.0539
551 0.0000 6.884993 187.3502
552 0.0000 6.893596 187.5843
553 0.0000 6.968239 189.6154
554 0.0000 7.102287 193.2631
555 0.0000 7.173334 195.1963
556 0.0000 7.254211 197.3971
557 0.0000 7.299985 198.6427
558 0.0000 31.565046 858.9286
559 0.0000 31.571001 859.0906
560 0.0000 31.621712 860.4705
561 0.0000 31.622848 860.5014
562 0.0000 31.636854 860.8826
563 0.0000 31.647421 861.1701
564 0.0000 31.850098 866.6852
565 0.0000 31.875559 867.3781
566 0.0000 32.202709 876.2803
567 0.0000 32.241717 877.3417
568 0.0000 33.249340 904.7605
569 0.0000 33.259048 905.0247
SPIN DOWN ORBITALS
NO OCC E(Eh) E(eV)
0 1.0000 -323.657619 -8807.1716
1 1.0000 -323.657618 -8807.1715
2 1.0000 -39.257516 -1068.2513
3 1.0000 -39.257513 -1068.2512
4 1.0000 -34.427577 -936.8220
5 1.0000 -34.427575 -936.8219
6 1.0000 -34.427311 -936.8148
7 1.0000 -34.427309 -936.8147
8 1.0000 -34.417386 -936.5447
9 1.0000 -34.417384 -936.5446
10 1.0000 -14.766641 -401.8207
11 1.0000 -14.766639 -401.8207
12 1.0000 -14.641780 -398.4231
13 1.0000 -14.641780 -398.4231
14 1.0000 -14.641778 -398.4230
15 1.0000 -14.641778 -398.4230
16 1.0000 -14.628956 -398.0741
17 1.0000 -14.628955 -398.0741
18 1.0000 -14.628921 -398.0732
19 1.0000 -14.628919 -398.0731
20 1.0000 -14.598272 -397.2392
21 1.0000 -14.598272 -397.2392
22 1.0000 -4.667541 -127.0103
23 1.0000 -4.667540 -127.0102
24 1.0000 -3.142975 -85.5247
25 1.0000 -3.142970 -85.5246
26 1.0000 -3.142408 -85.5093
27 1.0000 -3.142399 -85.5090
28 1.0000 -3.137657 -85.3800
29 1.0000 -3.137656 -85.3800
30 1.0000 -1.384687 -37.6792
31 1.0000 -1.376396 -37.4536
32 1.0000 -1.212163 -32.9846
33 1.0000 -1.204800 -32.7843
34 1.0000 -1.204773 -32.7835
35 1.0000 -1.204021 -32.7631
36 1.0000 -1.194776 -32.5115
37 1.0000 -1.194678 -32.5088
38 1.0000 -1.161818 -31.6147
39 1.0000 -1.161698 -31.6114
40 1.0000 -0.819062 -22.2878
41 1.0000 -0.818371 -22.2690
42 1.0000 -0.797096 -21.6901
43 1.0000 -0.795437 -21.6449
44 1.0000 -0.795413 -21.6443
45 1.0000 -0.792000 -21.5514
46 1.0000 -0.790732 -21.5169
47 1.0000 -0.781939 -21.2777
48 1.0000 -0.779534 -21.2122
49 1.0000 -0.762868 -20.7587
50 1.0000 -0.757675 -20.6174
51 1.0000 -0.757183 -20.6040
52 1.0000 -0.756541 -20.5865
53 1.0000 -0.748454 -20.3665
54 1.0000 -0.744907 -20.2699
55 1.0000 -0.742802 -20.2127
56 1.0000 -0.737237 -20.0612
57 1.0000 -0.735850 -20.0235
58 1.0000 -0.717124 -19.5139
59 1.0000 -0.699768 -19.0416
60 1.0000 -0.644352 -17.5337
61 1.0000 -0.641693 -17.4613
62 1.0000 -0.632738 -17.2177
63 1.0000 -0.630620 -17.1600
64 1.0000 -0.623434 -16.9645
65 1.0000 -0.621874 -16.9221
66 1.0000 -0.621678 -16.9167
67 1.0000 -0.619947 -16.8696
68 1.0000 -0.609780 -16.5930
69 1.0000 -0.608303 -16.5528
70 1.0000 -0.604817 -16.4579
71 1.0000 -0.604373 -16.4458
72 1.0000 -0.532075 -14.4785
73 1.0000 -0.529500 -14.4084
74 1.0000 -0.501433 -13.6447
75 1.0000 -0.481541 -13.1034
76 1.0000 -0.480349 -13.0710
77 1.0000 -0.477760 -13.0005
78 0.0000 -0.361318 -9.8320
79 0.0000 -0.322303 -8.7703
80 0.0000 -0.237321 -6.4578
81 0.0000 -0.224793 -6.1169
82 0.0000 -0.221773 -6.0348
83 0.0000 -0.210683 -5.7330
84 0.0000 -0.175903 -4.7866
85 0.0000 -0.168596 -4.5877
86 0.0000 -0.163447 -4.4476
87 0.0000 -0.161121 -4.3843
88 0.0000 -0.157061 -4.2738
89 0.0000 -0.153032 -4.1642
90 0.0000 -0.143023 -3.8919
91 0.0000 -0.140846 -3.8326
92 0.0000 -0.117961 -3.2099
93 0.0000 -0.100180 -2.7260
94 0.0000 -0.096573 -2.6279
95 0.0000 -0.096469 -2.6251
96 0.0000 -0.092638 -2.5208
97 0.0000 -0.092037 -2.5044
98 0.0000 -0.081270 -2.2115
99 0.0000 -0.079458 -2.1622
100 0.0000 -0.077047 -2.0966
101 0.0000 -0.071897 -1.9564
102 0.0000 -0.042741 -1.1630
103 0.0000 -0.041526 -1.1300
104 0.0000 -0.037159 -1.0111
105 0.0000 -0.036795 -1.0012
106 0.0000 -0.026582 -0.7233
107 0.0000 0.004294 0.1168
108 0.0000 0.006315 0.1718
109 0.0000 0.028766 0.7828
110 0.0000 0.039069 1.0631
111 0.0000 0.046059 1.2533
112 0.0000 0.050011 1.3609
113 0.0000 0.063310 1.7228
114 0.0000 0.065477 1.7817
115 0.0000 0.067660 1.8411
116 0.0000 0.071629 1.9491
117 0.0000 0.073113 1.9895
118 0.0000 0.081013 2.2045
119 0.0000 0.082157 2.2356
120 0.0000 0.089712 2.4412
121 0.0000 0.116467 3.1692
122 0.0000 0.121501 3.3062
123 0.0000 0.124512 3.3881
124 0.0000 0.139047 3.7837
125 0.0000 0.139266 3.7896
126 0.0000 0.145711 3.9650
127 0.0000 0.148193 4.0325
128 0.0000 0.156286 4.2528
129 0.0000 0.161971 4.4075
130 0.0000 0.168533 4.5860
131 0.0000 0.169202 4.6042
132 0.0000 0.190247 5.1769
133 0.0000 0.192841 5.2475
134 0.0000 0.210307 5.7227
135 0.0000 0.216914 5.9025
136 0.0000 0.222104 6.0438
137 0.0000 0.230170 6.2632
138 0.0000 0.230273 6.2661
139 0.0000 0.242641 6.6026
140 0.0000 0.248463 6.7610
141 0.0000 0.254004 6.9118
142 0.0000 0.260087 7.0773
143 0.0000 0.260131 7.0785
144 0.0000 0.285783 7.7766
145 0.0000 0.287309 7.8181
146 0.0000 0.287683 7.8283
147 0.0000 0.297683 8.1004
148 0.0000 0.305517 8.3135
149 0.0000 0.305729 8.3193
150 0.0000 0.313372 8.5273
151 0.0000 0.314323 8.5532
152 0.0000 0.317665 8.6441
153 0.0000 0.321792 8.7564
154 0.0000 0.330439 8.9917
155 0.0000 0.332981 9.0609
156 0.0000 0.340769 9.2728
157 0.0000 0.343495 9.3470
158 0.0000 0.349395 9.5075
159 0.0000 0.352538 9.5931
160 0.0000 0.357037 9.7155
161 0.0000 0.366896 9.9838
162 0.0000 0.370968 10.0946
163 0.0000 0.381328 10.3765
164 0.0000 0.382199 10.4002
165 0.0000 0.401613 10.9284
166 0.0000 0.416806 11.3419
167 0.0000 0.423702 11.5295
168 0.0000 0.441114 12.0033
169 0.0000 0.461894 12.5688
170 0.0000 0.465472 12.6661
171 0.0000 0.475245 12.9321
172 0.0000 0.476311 12.9611
173 0.0000 0.479045 13.0355
174 0.0000 0.530126 14.4255
175 0.0000 0.530309 14.4305
176 0.0000 0.545935 14.8557
177 0.0000 0.551746 15.0138
178 0.0000 0.556118 15.1327
179 0.0000 0.570068 15.5123
180 0.0000 0.601299 16.3622
181 0.0000 0.609405 16.5828
182 0.0000 0.629618 17.1328
183 0.0000 0.657829 17.9004
184 0.0000 0.658573 17.9207
185 0.0000 0.672117 18.2892
186 0.0000 0.675626 18.3847
187 0.0000 0.702567 19.1178
188 0.0000 0.730698 19.8833
189 0.0000 0.738403 20.0930
190 0.0000 0.756988 20.5987
191 0.0000 0.759993 20.6805
192 0.0000 0.779867 21.2213
193 0.0000 0.786654 21.4059
194 0.0000 0.814369 22.1601
195 0.0000 0.818429 22.2706
196 0.0000 0.828284 22.5387
197 0.0000 0.833671 22.6853
198 0.0000 0.850928 23.1549
199 0.0000 0.851566 23.1723
200 0.0000 0.857679 23.3386
201 0.0000 0.861759 23.4497
202 0.0000 0.866242 23.5716
203 0.0000 0.887736 24.1565
204 0.0000 0.898456 24.4482
205 0.0000 0.899992 24.4900
206 0.0000 0.918527 24.9944
207 0.0000 0.924747 25.1636
208 0.0000 0.934685 25.4341
209 0.0000 0.947584 25.7851
210 0.0000 0.964631 26.2489
211 0.0000 0.977405 26.5965
212 0.0000 1.002031 27.2667
213 0.0000 1.004298 27.3283
214 0.0000 1.005568 27.3629
215 0.0000 1.016958 27.6728
216 0.0000 1.021192 27.7881
217 0.0000 1.029515 28.0145
218 0.0000 1.033511 28.1233
219 0.0000 1.038184 28.2504
220 0.0000 1.052319 28.6351
221 0.0000 1.068121 29.0650
222 0.0000 1.078450 29.3461
223 0.0000 1.083851 29.4931
224 0.0000 1.088941 29.6316
225 0.0000 1.094533 29.7838
226 0.0000 1.111307 30.2402
227 0.0000 1.111870 30.2555
228 0.0000 1.132496 30.8168
229 0.0000 1.152564 31.3629
230 0.0000 1.162815 31.6418
231 0.0000 1.163101 31.6496
232 0.0000 1.244580 33.8668
233 0.0000 1.267421 34.4883
234 0.0000 1.281545 34.8726
235 0.0000 1.288682 35.0668
236 0.0000 1.305968 35.5372
237 0.0000 1.310566 35.6623
238 0.0000 1.330893 36.2154
239 0.0000 1.359811 37.0023
240 0.0000 1.379126 37.5279
241 0.0000 1.382366 37.6161
242 0.0000 1.384641 37.6780
243 0.0000 1.403124 38.1810
244 0.0000 1.403888 38.2017
245 0.0000 1.422385 38.7051
246 0.0000 1.422714 38.7140
247 0.0000 1.472375 40.0654
248 0.0000 1.499473 40.8027
249 0.0000 1.509528 41.0763
250 0.0000 1.509643 41.0795
251 0.0000 1.537230 41.8301
252 0.0000 1.544802 42.0362
253 0.0000 1.557267 42.3754
254 0.0000 1.562132 42.5078
255 0.0000 1.575490 42.8713
256 0.0000 1.578886 42.9637
257 0.0000 1.582658 43.0663
258 0.0000 1.584965 43.1291
259 0.0000 1.593368 43.3577
260 0.0000 1.597358 43.4663
261 0.0000 1.609614 43.7998
262 0.0000 1.611736 43.8576
263 0.0000 1.617952 44.0267
264 0.0000 1.626630 44.2628
265 0.0000 1.635628 44.5077
266 0.0000 1.658064 45.1182
267 0.0000 1.660870 45.1946
268 0.0000 1.676444 45.6184
269 0.0000 1.678126 45.6641
270 0.0000 1.688977 45.9594
271 0.0000 1.701095 46.2891
272 0.0000 1.729458 47.0610
273 0.0000 1.739462 47.3332
274 0.0000 1.740469 47.3606
275 0.0000 1.742217 47.4081
276 0.0000 1.759534 47.8793
277 0.0000 1.772109 48.2215
278 0.0000 1.777699 48.3737
279 0.0000 1.780386 48.4468
280 0.0000 1.803926 49.0873
281 0.0000 1.811042 49.2810
282 0.0000 1.811886 49.3039
283 0.0000 1.838656 50.0324
284 0.0000 1.843325 50.1594
285 0.0000 1.844015 50.1782
286 0.0000 1.851178 50.3731
287 0.0000 1.861454 50.6527
288 0.0000 1.885625 51.3105
289 0.0000 1.920429 52.2575
290 0.0000 1.923852 52.3507
291 0.0000 1.949662 53.0530
292 0.0000 1.958542 53.2946
293 0.0000 1.960486 53.3475
294 0.0000 1.962924 53.4139
295 0.0000 1.972782 53.6821
296 0.0000 2.014668 54.8219
297 0.0000 2.018267 54.9198
298 0.0000 2.056789 55.9681
299 0.0000 2.072721 56.4016
300 0.0000 2.072754 56.4025
301 0.0000 2.077127 56.5215
302 0.0000 2.103197 57.2309
303 0.0000 2.121392 57.7260
304 0.0000 2.126118 57.8546
305 0.0000 2.138461 58.1905
306 0.0000 2.161692 58.8226
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308 0.0000 2.187662 59.5293
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310 0.0000 2.192131 59.6509
311 0.0000 2.201414 59.9035
312 0.0000 2.211380 60.1747
313 0.0000 2.229560 60.6694
314 0.0000 2.243447 61.0473
315 0.0000 2.248018 61.1717
316 0.0000 2.252479 61.2931
317 0.0000 2.255098 61.3643
318 0.0000 2.258980 61.4700
319 0.0000 2.261473 61.5378
320 0.0000 2.267981 61.7149
321 0.0000 2.270303 61.7781
322 0.0000 2.276634 61.9504
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325 0.0000 2.308513 62.8178
326 0.0000 2.317079 63.0509
327 0.0000 2.329954 63.4013
328 0.0000 2.338437 63.6321
329 0.0000 2.355867 64.1064
330 0.0000 2.358644 64.1820
331 0.0000 2.363149 64.3045
332 0.0000 2.374366 64.6098
333 0.0000 2.393100 65.1196
334 0.0000 2.394750 65.1645
335 0.0000 2.402750 65.3822
336 0.0000 2.405037 65.4444
337 0.0000 2.423584 65.9491
338 0.0000 2.425304 65.9959
339 0.0000 2.443367 66.4874
340 0.0000 2.450085 66.6702
341 0.0000 2.452631 66.7395
342 0.0000 2.462997 67.0216
343 0.0000 2.468977 67.1843
344 0.0000 2.473598 67.3100
345 0.0000 2.489364 67.7390
346 0.0000 2.514247 68.4161
347 0.0000 2.524708 68.7008
348 0.0000 2.539419 69.1011
349 0.0000 2.579884 70.2022
350 0.0000 2.581631 70.2498
351 0.0000 2.607677 70.9585
352 0.0000 2.626051 71.4585
353 0.0000 2.665340 72.5276
354 0.0000 2.711073 73.7720
355 0.0000 2.716753 73.9266
356 0.0000 2.784193 75.7617
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360 0.0000 2.918012 79.4031
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362 0.0000 2.941366 80.0386
363 0.0000 2.942917 80.0808
364 0.0000 2.944736 80.1303
365 0.0000 2.960534 80.5602
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367 0.0000 2.967908 80.7609
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370 0.0000 3.002377 81.6988
371 0.0000 3.016142 82.0734
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380 0.0000 3.172438 86.3264
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383 0.0000 3.208561 87.3094
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386 0.0000 3.270788 89.0027
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388 0.0000 3.359467 91.4158
389 0.0000 3.378386 91.9306
390 0.0000 3.384171 92.0880
391 0.0000 3.387755 92.1855
392 0.0000 3.409345 92.7730
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394 0.0000 3.463010 94.2333
395 0.0000 3.485154 94.8359
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397 0.0000 3.643617 99.1479
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406 0.0000 3.865391 105.1826
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415 0.0000 3.937852 107.1544
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487 0.0000 4.757123 129.4479
488 0.0000 4.766971 129.7159
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491 0.0000 4.805259 130.7577
492 0.0000 4.872516 132.5879
493 0.0000 4.905915 133.4967
494 0.0000 4.951117 134.7267
495 0.0000 4.986191 135.6811
496 0.0000 5.032840 136.9505
497 0.0000 5.047375 137.3461
498 0.0000 5.051742 137.4649
499 0.0000 5.128358 139.5497
500 0.0000 5.210650 141.7890
501 0.0000 5.217660 141.9798
502 0.0000 5.224629 142.1694
503 0.0000 5.245692 142.7425
504 0.0000 5.247016 142.7786
505 0.0000 5.248321 142.8141
506 0.0000 5.347519 145.5134
507 0.0000 5.355976 145.7435
508 0.0000 5.358676 145.8170
509 0.0000 5.359563 145.8411
510 0.0000 5.388449 146.6272
511 0.0000 5.391754 146.7171
512 0.0000 5.397425 146.8714
513 0.0000 5.404071 147.0523
514 0.0000 5.463192 148.6610
515 0.0000 5.482141 149.1766
516 0.0000 5.482945 149.1985
517 0.0000 5.484541 149.2420
518 0.0000 5.514809 150.0656
519 0.0000 5.523855 150.3117
520 0.0000 5.527854 150.4206
521 0.0000 5.530282 150.4866
522 0.0000 5.530555 150.4941
523 0.0000 5.531620 150.5230
524 0.0000 5.574382 151.6866
525 0.0000 5.594475 152.2334
526 0.0000 5.616918 152.8441
527 0.0000 5.626659 153.1092
528 0.0000 5.672048 154.3443
529 0.0000 5.673926 154.3954
530 0.0000 5.697316 155.0318
531 0.0000 5.748774 156.4321
532 0.0000 5.785187 157.4230
533 0.0000 5.814085 158.2093
534 0.0000 5.819521 158.3572
535 0.0000 5.836195 158.8109
536 0.0000 5.842865 158.9924
537 0.0000 5.853672 159.2865
538 0.0000 5.858937 159.4298
539 0.0000 5.861931 159.5113
540 0.0000 6.526516 177.5955
541 0.0000 6.609981 179.8667
542 0.0000 6.625109 180.2784
543 0.0000 6.671633 181.5444
544 0.0000 6.671666 181.5453
545 0.0000 6.675200 181.6414
546 0.0000 6.675462 181.6486
547 0.0000 6.718881 182.8300
548 0.0000 6.819384 185.5649
549 0.0000 6.825198 185.7231
550 0.0000 6.878277 187.1674
551 0.0000 6.892171 187.5455
552 0.0000 6.904243 187.8740
553 0.0000 6.978839 189.9039
554 0.0000 7.133478 194.1118
555 0.0000 7.176345 195.2783
556 0.0000 7.306487 198.8196
557 0.0000 7.329763 199.4530
558 0.0000 31.566662 858.9725
559 0.0000 31.572245 859.1245
560 0.0000 31.624135 860.5365
561 0.0000 31.625261 860.5671
562 0.0000 31.637649 860.9042
563 0.0000 31.648558 861.2010
564 0.0000 31.852714 866.7564
565 0.0000 31.878169 867.4491
566 0.0000 32.205394 876.3533
567 0.0000 32.244401 877.4148
568 0.0000 33.249549 904.7662
569 0.0000 33.259234 905.0298
********************************
Input ​
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.748802 -510.1808
1 2.0000 -18.748574 -510.1746
2 2.0000 -18.741984 -509.9953
3 2.0000 -18.735806 -509.8272
4 2.0000 -14.084012 -383.2454
5 2.0000 -14.024817 -381.6347
6 2.0000 -10.008755 -272.3521
7 2.0000 -9.975075 -271.4356
8 2.0000 -9.972852 -271.3751
9 2.0000 -9.965287 -271.1692
10 2.0000 -9.947073 -270.6736
11 2.0000 -9.923339 -270.0278
12 2.0000 -9.920328 -269.9459
13 2.0000 -9.917688 -269.8740
14 2.0000 -9.909085 -269.6399
15 2.0000 -9.902374 -269.4573
16 2.0000 -9.897544 -269.3259
17 2.0000 -0.942816 -25.6553
18 2.0000 -0.905094 -24.6289
19 2.0000 -0.891640 -24.2628
20 2.0000 -0.876139 -23.8410
21 2.0000 -0.867334 -23.6014
22 2.0000 -0.813163 -22.1273
23 2.0000 -0.754541 -20.5321
24 2.0000 -0.704646 -19.1744
25 2.0000 -0.687080 -18.6964
26 2.0000 -0.681438 -18.5429
27 2.0000 -0.622623 -16.9424
28 2.0000 -0.580376 -15.7928
29 2.0000 -0.569076 -15.4853
30 2.0000 -0.558307 -15.1923
31 2.0000 -0.525834 -14.3087
32 2.0000 -0.519873 -14.1465
33 2.0000 -0.498843 -13.5742
34 2.0000 -0.495519 -13.4837
35 2.0000 -0.468530 -12.7493
36 2.0000 -0.456243 -12.4150
37 2.0000 -0.454240 -12.3605
38 2.0000 -0.448813 -12.2128
39 2.0000 -0.421345 -11.4654
40 2.0000 -0.408465 -11.1149
41 2.0000 -0.404342 -11.0027
42 2.0000 -0.396784 -10.7971
43 2.0000 -0.385798 -10.4981
44 2.0000 -0.379090 -10.3156
45 2.0000 -0.378366 -10.2959
46 2.0000 -0.372976 -10.1492
47 2.0000 -0.362890 -9.8747
48 2.0000 -0.357117 -9.7176
49 2.0000 -0.348338 -9.4787
50 2.0000 -0.344833 -9.3834
51 2.0000 -0.335755 -9.1364
52 2.0000 -0.324738 -8.8366
53 2.0000 -0.322086 -8.7644
54 2.0000 -0.313576 -8.5328
55 2.0000 -0.309413 -8.4195
56 2.0000 -0.306202 -8.3322
57 2.0000 -0.301245 -8.1973
58 2.0000 -0.300017 -8.1639
59 2.0000 -0.293306 -7.9813
60 2.0000 -0.289468 -7.8768
61 2.0000 -0.275299 -7.4913
62 2.0000 -0.237291 -6.4570
63 2.0000 -0.231394 -6.2966
64 2.0000 -0.226464 -6.1624
65 2.0000 -0.220713 -6.0059
66 2.0000 -0.197035 -5.3616
67 2.0000 -0.189331 -5.1520
68 0.0000 -0.081559 -2.2193
69 0.0000 -0.013355 -0.3634
70 0.0000 0.038153 1.0382
71 0.0000 0.045017 1.2250
72 0.0000 0.051660 1.4057
73 0.0000 0.052567 1.4304
74 0.0000 0.056366 1.5338
75 0.0000 0.069949 1.9034
76 0.0000 0.076750 2.0885
77 0.0000 0.084003 2.2858
78 0.0000 0.086219 2.3461
79 0.0000 0.091616 2.4930
80 0.0000 0.100037 2.7221
81 0.0000 0.100992 2.7481
82 0.0000 0.111424 3.0320
83 0.0000 0.116922 3.1816
84 0.0000 0.122941 3.3454
85 0.0000 0.124197 3.3796
86 0.0000 0.132735 3.6119
87 0.0000 0.141036 3.8378
88 0.0000 0.142613 3.8807
89 0.0000 0.143837 3.9140
90 0.0000 0.146388 3.9834
91 0.0000 0.149040 4.0556
92 0.0000 0.161095 4.3836
93 0.0000 0.167552 4.5593
94 0.0000 0.175493 4.7754
95 0.0000 0.187229 5.0947
96 0.0000 0.189404 5.1539
97 0.0000 0.193788 5.2732
98 0.0000 0.210717 5.7339
99 0.0000 0.211500 5.7552
100 0.0000 0.212086 5.7711
101 0.0000 0.223094 6.0707
102 0.0000 0.233713 6.3597
103 0.0000 0.257670 7.0116
104 0.0000 0.263660 7.1746
105 0.0000 0.274171 7.4606
106 0.0000 0.294805 8.0221
107 0.0000 0.300842 8.1863
108 0.0000 0.351363 9.5611
109 0.0000 0.358351 9.7512
110 0.0000 0.375530 10.2187
111 0.0000 0.383397 10.4328
112 0.0000 0.390290 10.6203
113 0.0000 0.393959 10.7202
114 0.0000 0.399522 10.8715
115 0.0000 0.409835 11.1522
116 0.0000 0.416315 11.3285
117 0.0000 0.432542 11.7701
118 0.0000 0.448735 12.2107
119 0.0000 0.461183 12.5494
120 0.0000 0.475872 12.9491
121 0.0000 0.480570 13.0770
122 0.0000 0.494067 13.4442
123 0.0000 0.504275 13.7220
124 0.0000 0.508647 13.8410
125 0.0000 0.521006 14.1773
126 0.0000 0.530687 14.4407
127 0.0000 0.532711 14.4958
128 0.0000 0.544362 14.8129
129 0.0000 0.548512 14.9258
130 0.0000 0.553003 15.0480
131 0.0000 0.559096 15.2138
132 0.0000 0.565385 15.3849
133 0.0000 0.577079 15.7031
134 0.0000 0.580417 15.7940
135 0.0000 0.585573 15.9343
136 0.0000 0.588602 16.0167
137 0.0000 0.592279 16.1167
138 0.0000 0.600649 16.3445
139 0.0000 0.608573 16.5601
140 0.0000 0.611322 16.6349
141 0.0000 0.617568 16.8049
142 0.0000 0.622952 16.9514
143 0.0000 0.626944 17.0600
144 0.0000 0.634459 17.2645
145 0.0000 0.635787 17.3006
146 0.0000 0.638943 17.3865
147 0.0000 0.643475 17.5098
148 0.0000 0.647136 17.6095
149 0.0000 0.647418 17.6171
150 0.0000 0.652304 17.7501
151 0.0000 0.656328 17.8596
152 0.0000 0.656638 17.8680
153 0.0000 0.664558 18.0836
154 0.0000 0.675566 18.3831
155 0.0000 0.682043 18.5593
156 0.0000 0.684155 18.6168
157 0.0000 0.690229 18.7821
158 0.0000 0.700700 19.0670
159 0.0000 0.702422 19.1139
160 0.0000 0.709041 19.2940
161 0.0000 0.712119 19.3777
162 0.0000 0.722877 19.6705
163 0.0000 0.732814 19.9409
164 0.0000 0.749793 20.4029
165 0.0000 0.755177 20.5494
166 0.0000 0.788785 21.4639
167 0.0000 0.803669 21.8689
168 0.0000 0.818574 22.2745
169 0.0000 0.849716 23.1219
170 0.0000 0.861456 23.4414
171 0.0000 0.870611 23.6905
172 0.0000 0.911531 24.8040
173 0.0000 0.913674 24.8623
174 0.0000 0.928145 25.2561
175 0.0000 0.931153 25.3380
176 0.0000 0.936754 25.4904
177 0.0000 0.956262 26.0212
178 0.0000 0.961775 26.1712
179 0.0000 0.981666 26.7125
180 0.0000 0.985938 26.8287
181 0.0000 0.994322 27.0569
182 0.0000 0.996313 27.1111
183 0.0000 1.007467 27.4146
184 0.0000 1.026085 27.9212
185 0.0000 1.038050 28.2468
186 0.0000 1.059550 28.8318
187 0.0000 1.078804 29.3557
188 0.0000 1.090551 29.6754
189 0.0000 1.098333 29.8872
190 0.0000 1.133445 30.8426
191 0.0000 1.148634 31.2559
192 0.0000 1.162306 31.6279
193 0.0000 1.167572 31.7713
194 0.0000 1.188510 32.3410
195 0.0000 1.193668 32.4814
196 0.0000 1.214478 33.0476
197 0.0000 1.225114 33.3371
198 0.0000 1.235625 33.6231
199 0.0000 1.236788 33.6547
200 0.0000 1.254904 34.1477
201 0.0000 1.277259 34.7560
202 0.0000 1.290639 35.1201
203 0.0000 1.297830 35.3158
204 0.0000 1.307491 35.5786
205 0.0000 1.311526 35.6884
206 0.0000 1.338195 36.4141
207 0.0000 1.339935 36.4615
208 0.0000 1.357325 36.9347
209 0.0000 1.361460 37.0472
210 0.0000 1.394354 37.9423
211 0.0000 1.397837 38.0371
212 0.0000 1.409321 38.3496
213 0.0000 1.422823 38.7170
214 0.0000 1.432899 38.9912
215 0.0000 1.461472 39.7687
216 0.0000 1.472331 40.0642
217 0.0000 1.477708 40.2105
218 0.0000 1.481741 40.3202
219 0.0000 1.487002 40.4634
220 0.0000 1.498488 40.7759
221 0.0000 1.517127 41.2831
222 0.0000 1.525848 41.5204
223 0.0000 1.550692 42.1965
224 0.0000 1.569137 42.6984
225 0.0000 1.588670 43.2299
226 0.0000 1.590949 43.2919
227 0.0000 1.599166 43.5155
228 0.0000 1.606408 43.7126
229 0.0000 1.652123 44.9565
230 0.0000 1.657181 45.0942
231 0.0000 1.676927 45.6315
232 0.0000 1.683355 45.8064
233 0.0000 1.688679 45.9513
234 0.0000 1.690965 46.0135
235 0.0000 1.700209 46.2650
236 0.0000 1.707766 46.4707
237 0.0000 1.719138 46.7801
238 0.0000 1.721577 46.8465
239 0.0000 1.729857 47.0718
240 0.0000 1.735392 47.2224
241 0.0000 1.741432 47.3868
242 0.0000 1.751306 47.6555
243 0.0000 1.754374 47.7389
244 0.0000 1.757762 47.8311
245 0.0000 1.758425 47.8492
246 0.0000 1.774947 48.2988
247 0.0000 1.781856 48.4868
248 0.0000 1.789275 48.6887
249 0.0000 1.790038 48.7094
250 0.0000 1.798823 48.9485
251 0.0000 1.806561 49.1590
252 0.0000 1.811925 49.3050
253 0.0000 1.824092 49.6361
254 0.0000 1.827137 49.7189
255 0.0000 1.832860 49.8746
256 0.0000 1.838116 50.0177
257 0.0000 1.851672 50.3866
258 0.0000 1.868773 50.8519
259 0.0000 1.873920 50.9920
260 0.0000 1.884231 51.2725
261 0.0000 1.890761 51.4502
262 0.0000 1.898944 51.6729
263 0.0000 1.908099 51.9220
264 0.0000 1.913706 52.0746
265 0.0000 1.930568 52.5334
266 0.0000 1.951599 53.1057
267 0.0000 1.963869 53.4396
268 0.0000 1.976908 53.7944
269 0.0000 1.987553 54.0841
270 0.0000 2.001453 54.4623
271 0.0000 2.018079 54.9147
272 0.0000 2.027870 55.1812
273 0.0000 2.050511 55.7972
274 0.0000 2.063820 56.1594
275 0.0000 2.075280 56.4713
276 0.0000 2.099658 57.1346
277 0.0000 2.115576 57.5677
278 0.0000 2.126311 57.8599
279 0.0000 2.140869 58.2560
280 0.0000 2.172084 59.1054
281 0.0000 2.178282 59.2741
282 0.0000 2.179302 59.3018
283 0.0000 2.186228 59.4903
284 0.0000 2.198201 59.8161
285 0.0000 2.213455 60.2312
286 0.0000 2.224668 60.5363
287 0.0000 2.248976 61.1978
288 0.0000 2.268783 61.7367
289 0.0000 2.283485 62.1368
290 0.0000 2.291604 62.3577
291 0.0000 2.308980 62.8305
292 0.0000 2.312048 62.9140
293 0.0000 2.323642 63.2295
294 0.0000 2.333461 63.4967
295 0.0000 2.344089 63.7859
296 0.0000 2.358268 64.1717
297 0.0000 2.393546 65.1317
298 0.0000 2.405244 65.4500
299 0.0000 2.430332 66.1327
300 0.0000 2.445674 66.5502
301 0.0000 2.462213 67.0002
302 0.0000 2.468076 67.1598
303 0.0000 2.473505 67.3075
304 0.0000 2.482662 67.5567
305 0.0000 2.507667 68.2371
306 0.0000 2.513432 68.3940
307 0.0000 2.523744 68.6746
308 0.0000 2.539957 69.1158
309 0.0000 2.556108 69.5552
310 0.0000 2.563371 69.7529
311 0.0000 2.599176 70.7272
312 0.0000 2.615917 71.1827
313 0.0000 2.631264 71.6003
314 0.0000 2.635167 71.7065
315 0.0000 2.671906 72.7062
316 0.0000 2.682065 72.9827
317 0.0000 2.689613 73.1881
318 0.0000 2.711990 73.7970
319 0.0000 2.727862 74.2289
320 0.0000 2.762628 75.1749
321 0.0000 2.764793 75.2338
322 0.0000 2.786467 75.8236
323 0.0000 2.802632 76.2635
324 0.0000 2.810829 76.4865
325 0.0000 2.838993 77.2529
326 0.0000 2.842233 77.3411
327 0.0000 2.853131 77.6376
328 0.0000 2.858163 77.7746
329 0.0000 2.885950 78.5307
330 0.0000 2.887377 78.5695
331 0.0000 2.894964 78.7760
332 0.0000 2.908882 79.1547
333 0.0000 2.922612 79.5283
334 0.0000 2.926263 79.6277
335 0.0000 2.932054 79.7852
336 0.0000 2.938726 79.9668
337 0.0000 2.943435 80.0949
338 0.0000 2.949931 80.2717
339 0.0000 2.964311 80.6630
340 0.0000 2.970660 80.8358
341 0.0000 3.017814 82.1189
342 0.0000 3.065299 83.4110
343 0.0000 3.076797 83.7239
344 0.0000 3.082417 83.8768
345 0.0000 3.106089 84.5210
346 0.0000 3.136380 85.3452
347 0.0000 3.144385 85.5631
348 0.0000 3.177664 86.4686
349 0.0000 3.244611 88.2904
350 0.0000 3.322844 90.4192
351 0.0000 3.425529 93.2134
352 0.0000 3.467850 94.3650
353 0.0000 3.511774 95.5602
354 0.0000 3.518862 95.7531
355 0.0000 3.587765 97.6280
356 0.0000 3.741276 101.8053
357 0.0000 3.780524 102.8733
********************************
Output text ​
xml
<comment class="example.output" id="orbitalenergies">
<module cmlx:templateRef="orbitalenergies">
<list cmlx:templateRef="orbital">
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8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31
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55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77
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322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338
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122.4523 122.5430 122.5647 123.4751 123.6511 123.7631 123.9232
123.9424 125.3390 125.4058 125.5179 125.5182 125.7373 125.8084
126.1129 126.6356 127.2737 127.3091 127.6470 127.9568 128.1976
128.3426 128.4471 129.1977 129.2176 129.2809 129.4479 129.7159
130.1935 130.5966 130.7577 132.5879 133.4967 134.7267 135.6811
136.9505 137.3461 137.4649 139.5497 141.7890 141.9798 142.1694
142.7425 142.7786 142.8141 145.5134 145.7435 145.8170 145.8411
146.6272 146.7171 146.8714 147.0523 148.6610 149.1766 149.1985
149.2420 150.0656 150.3117 150.4206 150.4866 150.4941 150.5230
151.6866 152.2334 152.8441 153.1092 154.3443 154.3954 155.0318
156.4321 157.4230 158.2093 158.3572 158.8109 158.9924 159.2865
159.4298 159.5113 177.5955 179.8667 180.2784 181.5444 181.5453
181.6414 181.6486 182.8300 185.5649 185.7231 187.1674 187.5455
187.8740 189.9039 194.1118 195.2783 198.8196 199.4530 858.9725
859.1245 860.5365 860.5671 860.9042 861.2010 866.7564 867.4491
876.3533 877.4148 904.7662 905.0298</array>
<scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
</list>
</module>
</comment>Output text ​
xml
<comment class="example.output" id="orbitalenergies2">
<module cmlx:templateRef="orbitalenergies">
<list cmlx:templateRef="orbital">
<array dataType="xsd:integer" dictRef="cc:serial" size="358">0 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357</array>
<array dataType="xsd:double" dictRef="cc:occup" size="358">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
<array dataType="xsd:double" dictRef="cc:energy" size="358" units="nonsi:electronvolt">-510.1808 -510.1746 -509.9953 -509.8272 -383.2454 -381.6347 -272.3521 -271.4356 -271.3751 -271.1692 -270.6736 -270.0278 -269.9459 -269.8740 -269.6399 -269.4573 -269.3259 -25.6553 -24.6289 -24.2628 -23.8410 -23.6014 -22.1273 -20.5321 -19.1744 -18.6964 -18.5429 -16.9424 -15.7928 -15.4853 -15.1923 -14.3087 -14.1465 -13.5742 -13.4837 -12.7493 -12.4150 -12.3605 -12.2128 -11.4654 -11.1149 -11.0027 -10.7971 -10.4981 -10.3156 -10.2959 -10.1492 -9.8747 -9.7176 -9.4787 -9.3834 -9.1364 -8.8366 -8.7644 -8.5328 -8.4195 -8.3322 -8.1973 -8.1639 -7.9813 -7.8768 -7.4913 -6.4570 -6.2966 -6.1624 -6.0059 -5.3616 -5.1520 -2.2193 -0.3634 1.0382 1.2250 1.4057 1.4304 1.5338 1.9034 2.0885 2.2858 2.3461 2.4930 2.7221 2.7481 3.0320 3.1816 3.3454 3.3796 3.6119 3.8378 3.8807 3.9140 3.9834 4.0556 4.3836 4.5593 4.7754 5.0947 5.1539 5.2732 5.7339 5.7552 5.7711 6.0707 6.3597 7.0116 7.1746 7.4606 8.0221 8.1863 9.5611 9.7512 10.2187 10.4328 10.6203 10.7202 10.8715 11.1522 11.3285 11.7701 12.2107 12.5494 12.9491 13.0770 13.4442 13.7220 13.8410 14.1773 14.4407 14.4958 14.8129 14.9258 15.0480 15.2138 15.3849 15.7031 15.7940 15.9343 16.0167 16.1167 16.3445 16.5601 16.6349 16.8049 16.9514 17.0600 17.2645 17.3006 17.3865 17.5098 17.6095 17.6171 17.7501 17.8596 17.8680 18.0836 18.3831 18.5593 18.6168 18.7821 19.0670 19.1139 19.2940 19.3777 19.6705 19.9409 20.4029 20.5494 21.4639 21.8689 22.2745 23.1219 23.4414 23.6905 24.8040 24.8623 25.2561 25.3380 25.4904 26.0212 26.1712 26.7125 26.8287 27.0569 27.1111 27.4146 27.9212 28.2468 28.8318 29.3557 29.6754 29.8872 30.8426 31.2559 31.6279 31.7713 32.3410 32.4814 33.0476 33.3371 33.6231 33.6547 34.1477 34.7560 35.1201 35.3158 35.5786 35.6884 36.4141 36.4615 36.9347 37.0472 37.9423 38.0371 38.3496 38.7170 38.9912 39.7687 40.0642 40.2105 40.3202 40.4634 40.7759 41.2831 41.5204 42.1965 42.6984 43.2299 43.2919 43.5155 43.7126 44.9565 45.0942 45.6315 45.8064 45.9513 46.0135 46.2650 46.4707 46.7801 46.8465 47.0718 47.2224 47.3868 47.6555 47.7389 47.8311 47.8492 48.2988 48.4868 48.6887 48.7094 48.9485 49.1590 49.3050 49.6361 49.7189 49.8746 50.0177 50.3866 50.8519 50.9920 51.2725 51.4502 51.6729 51.9220 52.0746 52.5334 53.1057 53.4396 53.7944 54.0841 54.4623 54.9147 55.1812 55.7972 56.1594 56.4713 57.1346 57.5677 57.8599 58.2560 59.1054 59.2741 59.3018 59.4903 59.8161 60.2312 60.5363 61.1978 61.7367 62.1368 62.3577 62.8305 62.9140 63.2295 63.4967 63.7859 64.1717 65.1317 65.4500 66.1327 66.5502 67.0002 67.1598 67.3075 67.5567 68.2371 68.3940 68.6746 69.1158 69.5552 69.7529 70.7272 71.1827 71.6003 71.7065 72.7062 72.9827 73.1881 73.7970 74.2289 75.1749 75.2338 75.8236 76.2635 76.4865 77.2529 77.3411 77.6376 77.7746 78.5307 78.5695 78.7760 79.1547 79.5283 79.6277 79.7852 79.9668 80.0949 80.2717 80.6630 80.8358 82.1189 83.4110 83.7239 83.8768 84.5210 85.3452 85.5631 86.4686 88.2904 90.4192 93.2134 94.3650 95.5602 95.7531 97.6280 101.8053 102.8733</array>
</list>
</module>
</comment>Template definition ​
xml
<templateList> <template id="unrestricted" pattern="\s*SPIN.*ORBITALS\s*" endPattern="\s*" repeat="*"> <record>\s*SPIN{A,o:spin}ORBITALS</record> <record /> <record id="orbital" repeat="*" makeArray="true">{I,cc:serial}{F,cc:occup}\s+\S+\s+{F,cc:energy}</record> <transform process="move" xpath=".//cml:scalar[@dictRef='o:spin']" to=".//cml:list[@cmlx:templateRef='orbital']" />
</template> <template id="restricted" pattern="\s*NO\s*OCC\s*E\(Eh\)\s*E\(eV\)\s*" endPattern="~" repeat="*"> <record /> <record id="orbital" repeat="*" makeArray="true">{I,cc:serial}{F,cc:occup}\s+\S+\s+{F,cc:energy}</record>
</template>
</templateList>
<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:energy']" value="nonsi:electronvolt" />
<transform process="move" xpath=".//cml:list[@cmlx:templateRef='orbital']" to="." />
<transform process="delete" xpath=".//cml:module" />