orbitalenergies

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id orbitalenergies
name Orbital energies section
pattern \s*-+s*$s*ORBITALsENERGIESs*$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
 307   0.0000       2.165359        58.9224
 308   0.0000       2.187662        59.5293
 309   0.0000       2.187836        59.5340
 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
 323   0.0000       2.290504        62.3278
 324   0.0000       2.301695        62.6323
 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
 357   0.0000       2.787475        75.8511
 358   0.0000       2.799070        76.1666
 359   0.0000       2.815632        76.6173
 360   0.0000       2.918012        79.4031
 361   0.0000       2.929723        79.7218
 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
 366   0.0000       2.965887        80.7059
 367   0.0000       2.967908        80.7609
 368   0.0000       2.978727        81.0553
 369   0.0000       2.994223        81.4770
 370   0.0000       3.002377        81.6988
 371   0.0000       3.016142        82.0734
 372   0.0000       3.043269        82.8116
 373   0.0000       3.051086        83.0243
 374   0.0000       3.056293        83.1660
 375   0.0000       3.061281        83.3017
 376   0.0000       3.067102        83.4601
 377   0.0000       3.074486        83.6610
 378   0.0000       3.074773        83.6688
 379   0.0000       3.078339        83.7659
 380   0.0000       3.172438        86.3264
 381   0.0000       3.184404        86.6520
 382   0.0000       3.188771        86.7709
 383   0.0000       3.208561        87.3094
 384   0.0000       3.212741        87.4231
 385   0.0000       3.264058        88.8195
 386   0.0000       3.270788        89.0027
 387   0.0000       3.296664        89.7068
 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
 393   0.0000       3.432235        93.3959
 394   0.0000       3.463010        94.2333
 395   0.0000       3.485154        94.8359
 396   0.0000       3.631145        98.8085
 397   0.0000       3.643617        99.1479
 398   0.0000       3.672127        99.9237
 399   0.0000       3.706046       100.8467
 400   0.0000       3.711344       100.9908
 401   0.0000       3.724487       101.3484
 402   0.0000       3.755975       102.2053
 403   0.0000       3.757241       102.2397
 404   0.0000       3.804186       103.5172
 405   0.0000       3.825340       104.0928
 406   0.0000       3.865391       105.1826
 407   0.0000       3.866566       105.2146
 408   0.0000       3.872507       105.3763
 409   0.0000       3.885367       105.7262
 410   0.0000       3.887841       105.7935
 411   0.0000       3.891021       105.8801
 412   0.0000       3.895361       105.9981
 413   0.0000       3.918467       106.6269
 414   0.0000       3.919362       106.6513
 415   0.0000       3.937852       107.1544
 416   0.0000       3.960555       107.7722
 417   0.0000       3.971576       108.0721
 418   0.0000       4.032579       109.7320
 419   0.0000       4.035529       109.8123
 420   0.0000       4.049081       110.1811
 421   0.0000       4.058539       110.4385
 422   0.0000       4.076838       110.9364
 423   0.0000       4.080241       111.0290
 424   0.0000       4.086839       111.2085
 425   0.0000       4.095735       111.4506
 426   0.0000       4.133724       112.4843
 427   0.0000       4.137377       112.5838
 428   0.0000       4.139510       112.6418
 429   0.0000       4.153254       113.0158
 430   0.0000       4.164872       113.3319
 431   0.0000       4.168788       113.4385
 432   0.0000       4.169941       113.4699
 433   0.0000       4.171726       113.5184
 434   0.0000       4.175795       113.6292
 435   0.0000       4.189628       114.0056
 436   0.0000       4.191396       114.0537
 437   0.0000       4.192172       114.0748
 438   0.0000       4.204926       114.4219
 439   0.0000       4.248620       115.6108
 440   0.0000       4.249455       115.6336
 441   0.0000       4.251844       115.6986
 442   0.0000       4.254005       115.7574
 443   0.0000       4.270186       116.1977
 444   0.0000       4.271654       116.2376
 445   0.0000       4.280893       116.4890
 446   0.0000       4.282913       116.5440
 447   0.0000       4.283544       116.5612
 448   0.0000       4.293443       116.8305
 449   0.0000       4.336223       117.9946
 450   0.0000       4.342758       118.1724
 451   0.0000       4.358365       118.5971
 452   0.0000       4.368784       118.8807
 453   0.0000       4.387183       119.3813
 454   0.0000       4.396903       119.6458
 455   0.0000       4.420009       120.2746
 456   0.0000       4.464218       121.4776
 457   0.0000       4.477333       121.8344
 458   0.0000       4.482285       121.9692
 459   0.0000       4.491152       122.2105
 460   0.0000       4.493382       122.2711
 461   0.0000       4.500041       122.4523
 462   0.0000       4.503371       122.5430
 463   0.0000       4.504169       122.5647
 464   0.0000       4.537628       123.4751
 465   0.0000       4.544093       123.6511
 466   0.0000       4.548209       123.7631
 467   0.0000       4.554095       123.9232
 468   0.0000       4.554801       123.9424
 469   0.0000       4.606122       125.3390
 470   0.0000       4.608579       125.4058
 471   0.0000       4.612698       125.5179
 472   0.0000       4.612709       125.5182
 473   0.0000       4.620760       125.7373
 474   0.0000       4.623373       125.8084
 475   0.0000       4.634563       126.1129
 476   0.0000       4.653772       126.6356
 477   0.0000       4.677223       127.2737
 478   0.0000       4.678524       127.3091
 479   0.0000       4.690940       127.6470
 480   0.0000       4.702325       127.9568
 481   0.0000       4.711174       128.1976
 482   0.0000       4.716504       128.3426
 483   0.0000       4.720345       128.4471
 484   0.0000       4.747929       129.1977
 485   0.0000       4.748658       129.2176
 486   0.0000       4.750986       129.2809
 487   0.0000       4.757123       129.4479
 488   0.0000       4.766971       129.7159
 489   0.0000       4.784524       130.1935
 490   0.0000       4.799338       130.5966
 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.

<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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                        1.8939 1.9467 2.1899 2.2227 2.3725 3.1342 3.2602 3.3575 3.7203 3.7380
                        3.9301 3.9599 4.1951 4.3787 4.5259 4.5317 5.0997 5.2112 5.6517 5.8696
                        6.0223 6.2191 6.2386 6.5683 6.7064 6.8787 7.0405 7.0521 7.7191 7.7789
                        7.7872 8.0837 8.2742 8.3095 8.5112 8.5192 8.6312 8.7260 8.9520 9.0232
                        9.2338 9.3198 9.4840 9.5772 9.6856 9.9467 10.0572 10.3472 10.3798
                        10.8945 11.3005 11.4814 11.9565 12.5374 12.6292 12.8674 12.9187
                        12.9959 14.3793 14.4001 14.8141 14.9656 15.0984 15.4487 16.2871
                        16.5450 17.0794 17.8451 17.8863 18.2444 18.3504 19.0595 19.8315
                        20.0456 20.5570 20.5976 21.1806 21.3295 22.1284 22.1357 22.4882
                        22.6421 23.1196 23.1199 23.2544 23.2819 23.4233 24.0661 24.2785
                        24.4053 24.9782 25.1001 25.3422 25.4487 26.2196 26.5528 27.2179
                        27.3004 27.3325 27.6414 27.7596 27.9598 28.1009 28.2237 28.6000
                        28.9823 29.3021 29.4303 29.5585 29.7340 30.1376 30.2165 30.7829
                        31.3406 31.4516 31.6263 33.8296 34.4354 34.8276 35.0040 35.4818
                        35.5678 35.9634 36.9777 37.5197 37.6219 37.6847 38.1755 38.1961
                        38.6742 38.7058 39.9864 40.7450 41.0429 41.0544 41.7751 41.9983
                        42.3185 42.4511 42.8514 42.9442 43.0438 43.1063 43.3319 43.4508
                        43.7776 43.8228 43.9946 44.2402 44.4868 45.1031 45.1789 45.5788
                        45.6423 45.8852 46.2097 47.0031 47.3005 47.3019 47.3081 47.8347
                        48.1851 48.3351 48.3783 49.0571 49.2553 49.2712 49.9998 50.1258
                        50.1419 50.3391 50.6093 51.2739 52.2247 52.3193 52.9926 53.2406
                        53.3004 53.3649 53.5987 54.7532 54.8419 55.8812 56.3001 56.3176
                        56.4336 57.1615 57.6354 57.8163 58.1115 58.7516 58.8869 59.4123
                        59.4830 59.6003 59.8672 60.1069 60.5869 61.0017 61.0752 61.2372
                        61.2391 61.3840 61.4853 61.5580 61.6328 61.8991 62.2065 62.5934
                        62.6453 63.0086 63.3439 63.5841 63.9916 64.0459 64.1725 64.3263
                        65.0510 65.0529 65.3490 65.3867 65.8367 65.8399 66.3987 66.6260
                        66.6912 67.0123 67.1606 67.1895 67.6198 68.2265 68.6195 68.9690
                        70.1470 70.1565 70.9081 71.2896 72.4488 73.3638 73.5855 75.6218
                        75.6879 76.0122 76.4648 79.3458 79.6785 79.8290 80.0284 80.1051
                        80.3367 80.6722 80.7099 80.9193 81.2588 81.6210 81.9858 82.7775
                        83.0065 83.1184 83.2741 83.4230 83.6188 83.6299 83.6954 86.2647
                        86.5510 86.6949 87.2263 87.2912 88.7343 88.9266 89.4523 91.3670
                        91.8562 92.0327 92.1321 92.6831 93.3305 94.1480 94.7892 98.7763
                        99.1158 99.7899 100.6781 100.8471 101.1609 102.0467 102.1030 103.3048
                        103.8981 105.0122 105.0204 105.2951 105.6151 105.7166 105.7587
                        105.7611 106.5386 106.5413 107.0760 107.6747 107.9992 109.5986
                        109.7648 110.1414 110.1662 110.8510 110.9398 111.1174 111.3614
                        112.3617 112.4863 112.5427 112.9218 113.2635 113.4111 113.4356
                        113.4712 113.5849 113.9362 113.9971 113.9998 114.3811 115.5625
                        115.5881 115.6521 115.7112 116.0569 116.0630 116.3633 116.5427
                        116.5616 116.7670 117.8608 118.0122 118.4708 118.7518 119.3096
                        119.5034 120.1183 121.3743 121.7881 121.8734 122.0790 122.1931
                        122.3101 122.4412 122.5143 123.3199 123.4800 123.6440 123.7581
                        123.8213 125.2322 125.2593 125.4349 125.4382 125.5954 125.6227
                        126.0154 126.4106 127.1155 127.1220 127.5592 127.8225 128.0502
                        128.2430 128.3390 129.0969 129.1415 129.1664 129.3403 129.5954
                        130.1250 130.5261 130.6782 132.3958 133.3187 134.5244 135.5274
                        136.8899 137.2506 137.4058 139.2969 141.6905 141.9210 142.0433
                        142.6338 142.6739 142.7418 145.5100 145.7286 145.7990 145.8287
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            </list>
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                  <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
            </list>
      </module>
    </comment>

Output text.

<comment class="example.output" id="orbitalenergies2">
        <module cmlx:templateRef="orbitalenergies">
           <list cmlx:templateRef="orbital">
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           </list>
        </module>
    </comment>

Template definition.

<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" />