wave.printout

Table 609. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
idwave.printout
nameWave function printout
pattern\s*\*+\s*$\s*Wave\sfunction\sprintout:.*
endPattern\s*\*+\s*$\s*\*+.*
xml:basemodules/wave.printout.xml


Input. 

 
      ************************************************************************************************************************
                                                      Wave function printout:
                       occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
      ************************************************************************************************************************
 
      Note: transformation to natural orbitals
      has been made, which may change the order of the CSFs.
 
      printout of CI-coefficients larger than  0.05 for root  1
      energy=   -694.009990
      conf/sym  111111 2222222222     Coeff  Weight
        253969  uu0002 2220000000  -0.93990 0.88342
        254236  u0u002 2220000000   0.19611 0.03846
        254503  0uu002 2220000000  -0.18716 0.03503
        254770  u00u02 2220000000   0.05317 0.00283
        255037  0u0u02 2220000000  -0.08568 0.00734
        255571  u000u2 2220000000  -0.10758 0.01157
        256105  00u0u2 2220000000   0.06019 0.00362
 
      printout of CI-coefficients larger than  0.05 for root  2
      energy=   -694.009798
      conf/sym  111111 2222222222     Coeff  Weight
        253969  uu0002 2220000000   0.15714 0.02469
        254236  u0u002 2220000000   0.00441 0.00191
        254503  0uu002 2220000000   0.20213 0.04086
        254770  u00u02 2220000000  -0.10303 0.01062
        255304  00uu02 2220000000  -0.08898 0.00792
        255838  0u00u2 2220000000  -0.07620 0.00581
        554235  u0u002 2220000000   0.00441 0.00191
        554236  u0u002 2220000000   0.00441 0.11111
        554237  u0u002 2220000000   0.00441 0.22222

 
      printout of CI-coefficients larger than  0.05 for root  3
      energy=   -694.009352
      conf/sym  111111 2222222222     Coeff  Weight
        253969  uu0002 2220000000  -0.22149 0.04906
        254236  u0u002 2220000000  -0.16396 0.02688
        254503  0uu002 2220000000   0.93807 0.87997
        255304  00uu02 2220000000  -0.08866 0.00786
        255838  0u00u2 2220000000   0.11060 0.01223
        256105  00u0u2 2220000000   0.07362 0.00542
 
      printout of CI-coefficients larger than  0.05 for root  4
      energy=   -693.919360
      conf/sym  111111 2222222222     Coeff  Weight
        254770  u00u02 2220000000  -0.12238 0.01498
        255037  0u0u02 2220000000  -0.37688 0.14204
        255304  00uu02 2220000000   0.06288 0.00395
        255571  u000u2 2220000000   0.65916 0.43449
        255838  0u00u2 2220000000  -0.05344 0.00286
        256105  00u0u2 2220000000   0.62101 0.38565
 
      printout of CI-coefficients larger than  0.05 for root  5
      energy=   -693.919007
      conf/sym  111111 2222222222     Coeff  Weight
        254770  u00u02 2220000000  -0.56634 0.32074
        255037  0u0u02 2220000000  -0.40877 0.16709
        255304  00uu02 2220000000   0.18386 0.03380
        255571  u000u2 2220000000  -0.16076 0.02584
        255838  0u00u2 2220000000   0.64282 0.41322
        256105  00u0u2 2220000000  -0.15208 0.02313
 
      printout of CI-coefficients larger than  0.05 for root  6
      energy=   -693.918783
      conf/sym  111111 2222222222     Coeff  Weight
        254770  u00u02 2220000000  -0.37908 0.14370
        255037  0u0u02 2220000000   0.46520 0.21641
        255304  00uu02 2220000000   0.64557 0.41676
        255571  u000u2 2220000000  -0.21341 0.04554
        255838  0u00u2 2220000000  -0.19192 0.03683
        256105  00u0u2 2220000000   0.35174 0.12372
 
      printout of CI-coefficients larger than  0.05 for root  7
      energy=   -693.874404
      conf/sym  111111 2222222222     Coeff  Weight
        253969  uu0002 2220000000  -0.12981 0.01685
        254503  0uu002 2220000000   0.09884 0.00977
        254770  u00u02 2220000000  -0.24296 0.05903
        255037  0u0u02 2220000000   0.12522 0.01568
        255304  00uu02 2220000000   0.25374 0.06438
        255571  u000u2 2220000000   0.59479 0.35378
        255838  0u00u2 2220000000  -0.20529 0.04214
        256105  00u0u2 2220000000  -0.64854 0.42061
 
      printout of CI-coefficients larger than  0.05 for root  8
      energy=   -693.873980
      conf/sym  111111 2222222222     Coeff  Weight
        254236  u0u002 2220000000  -0.15953 0.02545
        254770  u00u02 2220000000  -0.46405 0.21534
        255037  0u0u02 2220000000  -0.38370 0.14723
        255304  00uu02 2220000000  -0.26156 0.06841
        255571  u000u2 2220000000  -0.28694 0.08233
        255838  0u00u2 2220000000  -0.66290 0.43944
        256105  00u0u2 2220000000  -0.05625 0.00316
 
      printout of CI-coefficients larger than  0.05 for root  9
      energy=   -693.873198
      conf/sym  111111 2222222222     Coeff  Weight
        253969  uu0002 2220000000   0.10271 0.01055
        254503  0uu002 2220000000   0.12606 0.01589
        254770  u00u02 2220000000   0.46518 0.21639
        255037  0u0u02 2220000000  -0.53409 0.28525
        255304  00uu02 2220000000   0.61503 0.37827
        255571  u000u2 2220000000  -0.16546 0.02738
        255838  0u00u2 2220000000  -0.17574 0.03088
        256105  00u0u2 2220000000  -0.13289 0.01766
 
      printout of CI-coefficients larger than  0.05 for root 10
      energy=   -693.782865
      conf/sym  111111 2222222222     Coeff  Weight
        256372  000uu2 2220000000   0.99160 0.98328
 
      printout of CI-coefficients larger than  0.05 for root 11
      energy=   -690.881757
      conf/sym  111111 2222222222     Coeff  Weight
         33340  2uu002 2200000000   0.08578 0.00736
         33343  2uu002 2020000000  -0.06809 0.00464
         33421  u2u002 2200000000   0.06529 0.00426
         33505  uu2002 2020000000   0.07675 0.00589
        164335  uu2002 u2d0000000  -0.05304 0.00281
        216856  u2u002 0220000000  -0.09782 0.00957
        240619  2u000u 2220000000  -0.34248 0.11729
        241153  20u00u 2220000000   0.40899 0.16728
        241420  udu00u 2220000000   0.40252 0.16203
        241687  02u00u 2220000000  -0.38988 0.15201
        241954  uud00u 2220000000   0.35914 0.12898
        242488  0u200u 2220000000  -0.34040 0.11587
        245959  2000uu 2220000000  -0.07731 0.00598
        246493  0200uu 2220000000  -0.08272 0.00684
        247294  0020uu 2220000000  -0.06279 0.00394
 
      printout of CI-coefficients larger than  0.05 for root 12
      energy=   -690.881640
      conf/sym  111111 2222222222     Coeff  Weight
         33340  2uu002 2200000000  -0.06321 0.00399
         33341  2uu002 2du0000000  -0.05578 0.00311
         33342  2uu002 2ud0000000  -0.06363 0.00405
         33343  2uu002 2020000000   0.05937 0.00352
         33421  u2u002 2200000000   0.08059 0.00650
         35124  0u20u2 2ud0000000   0.05020 0.00252
         93449  2uu002 du20000000   0.06087 0.00371
        163982  2uu002 ud20000000   0.05799 0.00336
        164336  uu2002 ud20000000   0.08004 0.00641
        164512  2u0u02 u2d0000000  -0.05295 0.00280
        216856  u2u002 0220000000  -0.06975 0.00487
        217123  uu2002 0220000000   0.06367 0.00405
        240619  2u000u 2220000000   0.50361 0.25362
        240886  u2000u 2220000000  -0.27120 0.07355
        241153  20u00u 2220000000   0.29302 0.08586
        241420  udu00u 2220000000   0.15568 0.02424
        241687  02u00u 2220000000  -0.29442 0.08669
        241954  uud00u 2220000000   0.10736 0.01153
        242221  u0200u 2220000000   0.27178 0.07387
        242488  0u200u 2220000000   0.48394 0.23420
        242755  200u0u 2220000000  -0.07992 0.00639
        243289  020u0u 2220000000  -0.06256 0.00391
        244090  002u0u 2220000000  -0.08087 0.00654
 
      printout of CI-coefficients larger than  0.05 for root 13
      energy=   -690.879835
      conf/sym  111111 2222222222     Coeff  Weight
         33340  2uu002 2200000000  -0.05852 0.00342
         33343  2uu002 2020000000  -0.06222 0.00387
         33502  uu2002 2200000000   0.06253 0.00391
         33829  uduu02 2020000000  -0.05866 0.00344
         34799  udu0u2 2du0000000   0.05882 0.00346
         34800  udu0u2 2ud0000000   0.07546 0.00569
         93626  u2u002 du20000000   0.05261 0.00277
         94510  uduu02 d2u0000000  -0.06746 0.00455
         96635  udu0u2 du20000000   0.05435 0.00295
        163981  2uu002 u2d0000000   0.06203 0.00385
        164159  u2u002 ud20000000   0.05814 0.00338
        165043  uduu02 u2d0000000  -0.07688 0.00591
        167168  udu0u2 ud20000000   0.05968 0.00356
        216589  2uu002 0220000000   0.14589 0.02128
        240886  u2000u 2220000000  -0.05991 0.00359
        241153  20u00u 2220000000  -0.19256 0.03708
        241420  udu00u 2220000000   0.76989 0.59274
        241687  02u00u 2220000000   0.19144 0.03665
        241954  uud00u 2220000000  -0.42057 0.17688
        248629  uu00du 2220000000  -0.05585 0.00312
 
      printout of CI-coefficients larger than  0.05 for root 14
      energy=   -690.879468
      conf/sym  111111 2222222222     Coeff  Weight
         33340  2uu002 2200000000   0.05128 0.00263
         33423  u2u002 2ud0000000   0.08093 0.00655
         33502  uu2002 2200000000   0.13479 0.01817
         34962  uud0u2 2ud0000000  -0.05433 0.00295
         93626  u2u002 du20000000  -0.06270 0.00393
        164159  u2u002 ud20000000  -0.08727 0.00762
        165397  uudu02 u2d0000000   0.06829 0.00466
        167522  uud0u2 ud20000000  -0.06113 0.00374
        217123  uu2002 0220000000  -0.06956 0.00484
        240619  2u000u 2220000000  -0.22190 0.04924
        240886  u2000u 2220000000  -0.36212 0.13113
        241153  20u00u 2220000000   0.20688 0.04280
        241420  udu00u 2220000000  -0.26172 0.06850
        241687  02u00u 2220000000  -0.20890 0.04364
        241954  uud00u 2220000000  -0.58331 0.34025
        242221  u0200u 2220000000   0.35904 0.12891
        242488  0u200u 2220000000  -0.21140 0.04469
        244891  0uud0u 2220000000  -0.05308 0.00282
 
      printout of CI-coefficients larger than  0.05 for root 15
      energy=   -690.879445
      conf/sym  111111 2222222222     Coeff  Weight
         33421  u2u002 2200000000  -0.06996 0.00489
         33424  u2u002 2020000000   0.10866 0.01181
         33503  uu2002 2du0000000   0.06289 0.00396
         33504  uu2002 2ud0000000   0.07574 0.00574
         33505  uu2002 2020000000  -0.05920 0.00351
        163982  2uu002 ud20000000   0.07030 0.00494
        164158  u2u002 u2d0000000  -0.05384 0.00290
        164336  uu2002 ud20000000  -0.07257 0.00527
        164689  u20u02 u2d0000000  -0.05421 0.00294
        165397  uudu02 u2d0000000   0.05105 0.00261
        165574  u02u02 u2d0000000   0.05580 0.00311
        240619  2u000u 2220000000   0.12257 0.01502
        240886  u2000u 2220000000   0.46627 0.21741
        241153  20u00u 2220000000   0.31849 0.10143
        241687  02u00u 2220000000  -0.30593 0.09359
        241954  uud00u 2220000000  -0.43586 0.18998
        242221  u0200u 2220000000  -0.46581 0.21698
        242488  0u200u 2220000000   0.12140 0.01474
 
      printout of CI-coefficients larger than  0.05 for root 16
      energy=   -690.870737
      conf/sym  111111 2222222222     Coeff  Weight
         33340  2uu002 2200000000   0.06652 0.00443
         33343  2uu002 2020000000   0.10264 0.01054
         33421  u2u002 2200000000   0.09001 0.00810
         33422  u2u002 2du0000000  -0.08021 0.00643
         33423  u2u002 2ud0000000  -0.11285 0.01273
         33502  uu2002 2200000000   0.17110 0.02927
         33503  uu2002 2du0000000   0.05057 0.00256
         33504  uu2002 2ud0000000   0.07156 0.00512
         33505  uu2002 2020000000  -0.13886 0.01928
         34234  uuud02 2020000000   0.06530 0.00426
         36176  uuu0d2 2du0000000  -0.05742 0.00330
         36177  uuu0d2 2ud0000000  -0.08105 0.00657
         93448  2uu002 d2u0000000  -0.06444 0.00415
         93626  u2u002 du20000000   0.09859 0.00972
         95395  uuud02 d2u0000000   0.06345 0.00403
         99644  uuu0d2 du20000000  -0.05177 0.00268
        163981  2uu002 u2d0000000  -0.09115 0.00831
        163982  2uu002 ud20000000  -0.06606 0.00436
        164159  u2u002 ud20000000   0.13943 0.01944
        165928  uuud02 u2d0000000   0.08955 0.00802
        170176  uuu0d2 u2d0000000   0.05341 0.00285
        170177  uuu0d2 ud20000000  -0.07318 0.00536
        216589  2uu002 0220000000  -0.16866 0.02845
        216856  u2u002 0220000000  -0.07479 0.00559
        251299  uuu00d 2220000000  -0.85781 0.73584
 
      printout of CI-coefficients larger than  0.05 for root 17
      energy=   -690.837178
      conf/sym  111111 2222222222     Coeff  Weight
         33340  2uu002 2200000000   0.10841 0.01175
         33343  2uu002 2020000000  -0.06760 0.00457
         35124  0u20u2 2ud0000000   0.06221 0.00387
        166637  2u00u2 ud20000000  -0.05988 0.00359
        216856  u2u002 0220000000   0.06425 0.00413
        217123  uu2002 0220000000   0.07904 0.00625
        240619  2u000u 2220000000  -0.43415 0.18849
        241153  20u00u 2220000000   0.38576 0.14881
        241687  02u00u 2220000000   0.39042 0.15243
        242488  0u200u 2220000000   0.45958 0.21122
        243022  ud0u0u 2220000000  -0.07830 0.00613
        243289  020u0u 2220000000   0.05033 0.00253
        244090  002u0u 2220000000  -0.08537 0.00729
        244357  uu0d0u 2220000000   0.14745 0.02174
        244891  0uud0u 2220000000   0.21072 0.04440
        245959  2000uu 2220000000  -0.13089 0.01713
        246226  ud00uu 2220000000  -0.06032 0.00364
        246493  0200uu 2220000000   0.06345 0.00403
        247027  0ud0uu 2220000000   0.09934 0.00987
        247294  0020uu 2220000000   0.06913 0.00478
        248629  uu00du 2220000000   0.05118 0.00262
        248896  u0u0du 2220000000  -0.16666 0.02777
 
      printout of CI-coefficients larger than  0.05 for root 18
      energy=   -690.836820
      conf/sym  111111 2222222222     Coeff  Weight
         33341  2uu002 2du0000000   0.05590 0.00313
         33342  2uu002 2ud0000000   0.07669 0.00588
         33421  u2u002 2200000000   0.05323 0.00283
         34881  02u0u2 2ud0000000  -0.05001 0.00250
         93449  2uu002 du20000000  -0.05723 0.00327
        163982  2uu002 ud20000000  -0.06950 0.00483
        164866  20uu02 u2d0000000   0.05772 0.00333
        216856  u2u002 0220000000  -0.07944 0.00631
        217123  uu2002 0220000000   0.07416 0.00550
        240619  2u000u 2220000000  -0.37532 0.14086
        240886  u2000u 2220000000  -0.13436 0.01805
        241153  20u00u 2220000000  -0.42900 0.18404
        241687  02u00u 2220000000  -0.44623 0.19912
        242221  u0200u 2220000000  -0.14555 0.02118
        242488  0u200u 2220000000   0.37363 0.13960
        242755  200u0u 2220000000   0.13238 0.01752
        243289  020u0u 2220000000  -0.07339 0.00539
        243556  u0du0u 2220000000   0.06860 0.00471
        243823  0udu0u 2220000000   0.11565 0.01337
        244090  002u0u 2220000000  -0.05829 0.00340
        244357  uu0d0u 2220000000   0.05321 0.00283
        244624  u0ud0u 2220000000  -0.11374 0.01294
        244891  0uud0u 2220000000  -0.07557 0.00571
        246226  ud00uu 2220000000   0.06683 0.00447
        246493  0200uu 2220000000  -0.06205 0.00385
        247294  0020uu 2220000000   0.05637 0.00318
        248629  uu00du 2220000000  -0.16100 0.02592
        249163  0uu0du 2220000000   0.21661 0.04692
 
      printout of CI-coefficients larger than  0.05 for root 19
      energy=   -690.835997
      conf/sym  111111 2222222222     Coeff  Weight
         33421  u2u002 2200000000  -0.08968 0.00804
         33424  u2u002 2020000000   0.08757 0.00767
         33504  uu2002 2ud0000000  -0.06238 0.00389
         93803  uu2002 du20000000   0.05509 0.00303
        164336  uu2002 ud20000000   0.09294 0.00864
        164689  u20u02 u2d0000000  -0.06307 0.00398
        165574  u02u02 u2d0000000  -0.07834 0.00614
        166814  u200u2 ud20000000   0.06893 0.00475
        167699  u020u2 ud20000000   0.06124 0.00375
        217657  u20u02 0220000000   0.05404 0.00292
        240619  2u000u 2220000000  -0.10390 0.01079
        240886  u2000u 2220000000   0.57515 0.33080
        241153  20u00u 2220000000  -0.09745 0.00950
        241687  02u00u 2220000000  -0.09431 0.00889
        242221  u0200u 2220000000   0.57568 0.33141
        242488  0u200u 2220000000   0.10459 0.01094
        243022  ud0u0u 2220000000  -0.06681 0.00446
        243289  020u0u 2220000000   0.06425 0.00413
        243556  u0du0u 2220000000  -0.05448 0.00297
        243823  0udu0u 2220000000  -0.05896 0.00348
        244090  002u0u 2220000000  -0.09589 0.00919
        244357  uu0d0u 2220000000  -0.13246 0.01754
        244624  u0ud0u 2220000000  -0.19051 0.03630
        246226  ud00uu 2220000000   0.09990 0.00998
        247027  0ud0uu 2220000000  -0.13469 0.01814
        248629  uu00du 2220000000   0.15678 0.02458
        248896  u0u0du 2220000000  -0.12448 0.01549
 
      printout of CI-coefficients larger than  0.05 for root 20
      energy=   -690.786905
      conf/sym  111111 2222222222     Coeff  Weight
         34234  uuud02 2020000000   0.05575 0.00311
         36175  uuu0d2 2200000000   0.10423 0.01086
         36178  uuu0d2 2020000000  -0.11319 0.01281
        170176  uuu0d2 u2d0000000   0.06137 0.00377
        170177  uuu0d2 ud20000000   0.05357 0.00287
        170353  uu0ud2 u2d0000000   0.05351 0.00286
        170885  uu0022 ud20000000  -0.05336 0.00285
        240886  u2000u 2220000000   0.15292 0.02338
        241153  20u00u 2220000000   0.07837 0.00614
        241687  02u00u 2220000000   0.06859 0.00470
        242221  u0200u 2220000000   0.14108 0.01990
        243022  ud0u0u 2220000000  -0.07980 0.00637
        243289  020u0u 2220000000   0.10691 0.01143
        243556  u0du0u 2220000000  -0.07415 0.00550
        243823  0udu0u 2220000000  -0.11516 0.01326
        244090  002u0u 2220000000  -0.06334 0.00401
        244357  uu0d0u 2220000000   0.34128 0.11647
        244624  u0ud0u 2220000000   0.16060 0.02579
        244891  0uud0u 2220000000  -0.12554 0.01576
        247027  0ud0uu 2220000000  -0.10212 0.01043
        248629  uu00du 2220000000  -0.53928 0.29082
        248896  u0u0du 2220000000   0.40912 0.16738
        249163  0uu0du 2220000000   0.33370 0.11136
        250231  u0002u 2220000000  -0.07706 0.00594
        250765  00u02u 2220000000   0.07095 0.00503
        252367  uu00ud 2220000000  -0.06983 0.00488
        252634  u0u0ud 2220000000   0.05075 0.00258
 
      printout of CI-coefficients larger than  0.05 for root 21
      energy=   -690.786693
      conf/sym  111111 2222222222     Coeff  Weight
         34233  uuud02 2ud0000000   0.07221 0.00521
         36177  uuu0d2 2ud0000000   0.05229 0.00273
         36178  uuu0d2 2020000000  -0.06938 0.00481
         36663  0uu022 2ud0000000   0.05383 0.00290
         95396  uuud02 du20000000  -0.06236 0.00389
        165929  uuud02 ud20000000  -0.08592 0.00738
        166282  u0u202 u2d0000000   0.05818 0.00338
        225934  uuu0d2 0220000000   0.10364 0.01074
        240619  2u000u 2220000000   0.10522 0.01107
        241153  20u00u 2220000000   0.10341 0.01069
        241687  02u00u 2220000000   0.10189 0.01038
        242221  u0200u 2220000000  -0.05882 0.00346
        242488  0u200u 2220000000  -0.12808 0.01641
        242755  200u0u 2220000000  -0.12547 0.01574
        243823  0udu0u 2220000000  -0.05917 0.00350
        244090  002u0u 2220000000   0.10120 0.01024
        244357  uu0d0u 2220000000  -0.14281 0.02039
        244624  u0ud0u 2220000000  -0.53061 0.28154
        244891  0uud0u 2220000000  -0.12938 0.01674
        245158  u0020u 2220000000   0.05133 0.00264
        246226  ud00uu 2220000000  -0.10681 0.01141
        246493  0200uu 2220000000   0.06789 0.00461
        247027  0ud0uu 2220000000   0.05030 0.00253
        247294  0020uu 2220000000  -0.08164 0.00666
        248629  uu00du 2220000000  -0.17481 0.03056
        248896  u0u0du 2220000000  -0.35740 0.12773
        249163  0uu0du 2220000000   0.50082 0.25082
        249697  0u0udu 2220000000   0.05491 0.00302
        250498  0u002u 2220000000   0.07250 0.00526
        251833  u0uu0d 2220000000  -0.06772 0.00459
        252901  0uu0ud 2220000000   0.06526 0.00426
 
      printout of CI-coefficients larger than  0.05 for root 22
      energy=   -690.786134
      conf/sym  111111 2222222222     Coeff  Weight
         34231  uuud02 2200000000  -0.11849 0.01404
         35853  0uudu2 2ud0000000   0.05596 0.00313
        165929  uuud02 ud20000000   0.06574 0.00432
        219526  uuud02 0220000000   0.10775 0.01161
        240619  2u000u 2220000000   0.12553 0.01576
        241153  20u00u 2220000000  -0.10004 0.01001
        241687  02u00u 2220000000  -0.11637 0.01354
        242221  u0200u 2220000000   0.05550 0.00308
        242488  0u200u 2220000000  -0.11233 0.01262
        243022  ud0u0u 2220000000   0.05265 0.00277
        244090  002u0u 2220000000   0.06248 0.00390
        244357  uu0d0u 2220000000   0.50959 0.25969
        244891  0uud0u 2220000000   0.57390 0.32936
        245158  u0020u 2220000000  -0.05536 0.00307
        245425  0u020u 2220000000   0.06296 0.00396
        245692  00u20u 2220000000  -0.07562 0.00572
        245959  2000uu 2220000000   0.13307 0.01771
        246226  ud00uu 2220000000   0.06929 0.00480
        246493  0200uu 2220000000  -0.06328 0.00400
        246760  u0d0uu 2220000000  -0.05333 0.00284
        247027  0ud0uu 2220000000  -0.12686 0.01609
        247294  0020uu 2220000000  -0.07036 0.00495
        248896  u0u0du 2220000000  -0.35787 0.12807
        249163  0uu0du 2220000000   0.06489 0.00421
        251566  uu0u0d 2220000000   0.06425 0.00413
        252100  0uuu0d 2220000000   0.07372 0.00543
 
      Natural orbitals and occupation numbers for root  1
      sym 1:   0.998888   0.998867   0.012289   0.008192   0.005460   1.998630
      sym 2:   1.992718   1.991726   1.990330   0.000386   0.000364   0.000302   0.000233   0.000111   0.000173   0.001330

 
      Natural orbitals and occupation numbers for root  2
      sym 1:   0.996602   0.014632   0.996641   0.005399   0.010397   1.998639
      sym 2:   1.991427   1.990471   1.992873   0.000312   0.000396   0.000349   0.000241   0.000165   0.000113   0.001341

 
      Natural orbitals and occupation numbers for root  3
      sym 1:   0.012857   0.998303   0.998267   0.008866   0.005373   1.998631
      sym 2:   1.990394   1.991701   1.992712   0.000348   0.000310   0.000380   0.000113   0.000245   0.000170   0.001329

 
      Natural orbitals and occupation numbers for root  4
      sym 1:   0.840099   0.170729   0.009193   0.167265   0.839252   1.998551
      sym 2:   1.991130   1.990126   1.991359   0.000129   0.000346   0.000352   0.000218   0.000191   0.000261   0.000799

 
      Natural orbitals and occupation numbers for root  5
      sym 1:   0.301645   0.709207   0.009176   0.707819   0.298689   1.998553
      sym 2:   1.991239   1.991339   1.990048   0.000338   0.000153   0.000249   0.000242   0.000186   0.000320   0.000797

 
      Natural orbitals and occupation numbers for root  6
      sym 1:   0.009178   0.142397   0.868442   0.867714   0.138783   1.998547
      sym 2:   1.990192   1.991202   1.991266   0.000122   0.000342   0.000347   0.000187   0.000279   0.000213   0.000790

 
      Natural orbitals and occupation numbers for root  7
      sym 1:   0.038622   0.038842   0.972517   0.005986   0.972182   1.997808
      sym 2:   1.988745   1.991439   1.991477   0.000402   0.000395   0.000221   0.000179   0.000134   0.000182   0.000869

 
      Natural orbitals and occupation numbers for root  8
      sym 1:   0.106042   0.905286   0.008720   0.103439   0.904678   1.997783
      sym 2:   1.991473   1.988945   1.991225   0.000202   0.000386   0.000233   0.000153   0.000374   0.000184   0.000876

 
      Natural orbitals and occupation numbers for root  9
      sym 1:   0.103079   0.908260   0.008711   0.907659   0.100454   1.997779
      sym 2:   1.988941   1.991247   1.991458   0.000375   0.000231   0.000385   0.000188   0.000212   0.000151   0.000870

 
      Natural orbitals and occupation numbers for root 10
      sym 1:   0.008958   0.008991   0.009023   1.001336   1.001332   1.998416
      sym 2:   1.990111   1.990095   1.990065   0.000172   0.000174   0.000169   0.000283   0.000296   0.000288   0.000289

 
      Natural orbitals and occupation numbers for root 11
      sym 1:   1.045003   0.975010   1.004017   0.035435   0.053247   1.124496
      sym 2:   1.899827   1.925029   1.922427   0.003096   0.002859   0.002719   0.000561   0.000576   0.000627   0.005072

 
      Natural orbitals and occupation numbers for root 12
      sym 1:   1.047633   0.990258   0.986146   0.053351   0.035416   1.124380
      sym 2:   1.906284   1.931378   1.909727   0.002648   0.003011   0.002916   0.000591   0.000626   0.000564   0.005072

 
      Natural orbitals and occupation numbers for root 13
      sym 1:   1.025815   1.008228   0.997977   0.038765   0.038499   1.130985
      sym 2:   1.894247   1.925344   1.924501   0.002527   0.002565   0.003016   0.000623   0.000685   0.000669   0.005556

 
      Natural orbitals and occupation numbers for root 14
      sym 1:   0.987009   1.018556   1.026559   0.038594   0.040007   1.129826
      sym 2:   1.926925   1.920929   1.895946   0.003049   0.002733   0.002351   0.000684   0.000632   0.000646   0.005551

 
      Natural orbitals and occupation numbers for root 15
      sym 1:   1.007942   0.990648   1.033115   0.038431   0.039634   1.130719
      sym 2:   1.927105   1.895369   1.921348   0.002662   0.003161   0.002343   0.000659   0.000692   0.000613   0.005559

 
      Natural orbitals and occupation numbers for root 16
      sym 1:   1.063846   1.064764   1.065727   0.029019   0.029007   1.256920
      sym 2:   1.828197   1.827119   1.825900   0.001656   0.001689   0.001585   0.000377   0.000386   0.000373   0.003435

 
      Natural orbitals and occupation numbers for root 17
      sym 1:   0.908591   0.963076   1.071070   0.075429   0.099758   1.126799
      sym 2:   1.905666   1.920180   1.913731   0.002676   0.003356   0.002569   0.000530   0.000663   0.000831   0.005076

 
      Natural orbitals and occupation numbers for root 18
      sym 1:   0.880681   1.087795   0.955965   0.115366   0.078031   1.126829
      sym 2:   1.904691   1.916804   1.918136   0.003314   0.002684   0.002601   0.000541   0.000821   0.000664   0.005077

 
      Natural orbitals and occupation numbers for root 19
      sym 1:   0.947048   0.982141   1.030366   0.073161   0.085438   1.126910
      sym 2:   1.921319   1.907348   1.910577   0.002684   0.002751   0.003141   0.000855   0.000613   0.000555   0.005092

 
      Natural orbitals and occupation numbers for root 20
      sym 1:   0.972111   0.913787   0.282462   0.195691   0.752899   1.121980
      sym 2:   1.936717   1.904659   1.907258   0.002752   0.002039   0.001622   0.000718   0.000668   0.000732   0.003904

 
      Natural orbitals and occupation numbers for root 21
      sym 1:   0.789902   0.289371   0.969636   0.438154   0.629766   1.121880
      sym 2:   1.908136   1.909186   1.931531   0.001632   0.002604   0.002071   0.000753   0.000770   0.000690   0.003918

 
      Natural orbitals and occupation numbers for root 22
      sym 1:   0.313000   0.827083   1.014771   0.716268   0.245977   1.122028
      sym 2:   1.903250   1.934379   1.910888   0.001650   0.001946   0.002703   0.000657   0.000793   0.000724   0.003883

      ************************************************************************************************************************
      *                                                                                                                      *	
	

Output text. 

<comment class="example.output" id="wave.printout">
         <module cmlx:templateRef="wave.printout">
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">1</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-694.009990</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="7">253969 254236 254503 254770 255037 255571 256105</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="7">uu0002 2220000000|u0u002 2220000000|0uu002 2220000000|u00u02 2220000000|0u0u02 2220000000|u000u2 2220000000|00u0u2 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="7">-0.93990 0.19611 -0.18716 0.05317 -0.08568 -0.10758 0.06019</array>
               <array dataType="xsd:double" dictRef="m:weight" size="7">0.88342 0.03846 0.03503 0.00283 0.00734 0.01157 0.00362</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">2</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-694.009798</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="9">253969 254236 254503 254770 255304 255838 554235 554236 554237</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="9">uu0002 2220000000|u0u002 2220000000|0uu002 2220000000|u00u02 2220000000|00uu02 2220000000|0u00u2 2220000000|u0u002 2220000000|u0u002 2220000000|u0u002 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="9">0.15714 0.00441 0.20213 -0.10303 -0.08898 -0.07620 0.00441 0.00441 0.00441</array>
               <array dataType="xsd:double" dictRef="m:weight" size="9">0.02469 0.00191 0.04086 0.01062 0.00792 0.00581 0.00191 0.11111 0.22222</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">3</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-694.009352</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="6">253969 254236 254503 255304 255838 256105</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="6">uu0002 2220000000|u0u002 2220000000|0uu002 2220000000|00uu02 2220000000|0u00u2 2220000000|00u0u2 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="6">-0.22149 -0.16396 0.93807 -0.08866 0.11060 0.07362</array>
               <array dataType="xsd:double" dictRef="m:weight" size="6">0.04906 0.02688 0.87997 0.00786 0.01223 0.00542</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">4</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-693.919360</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="6">254770 255037 255304 255571 255838 256105</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="6">u00u02 2220000000|0u0u02 2220000000|00uu02 2220000000|u000u2 2220000000|0u00u2 2220000000|00u0u2 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="6">-0.12238 -0.37688 0.06288 0.65916 -0.05344 0.62101</array>
               <array dataType="xsd:double" dictRef="m:weight" size="6">0.01498 0.14204 0.00395 0.43449 0.00286 0.38565</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">5</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-693.919007</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="6">254770 255037 255304 255571 255838 256105</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="6">u00u02 2220000000|0u0u02 2220000000|00uu02 2220000000|u000u2 2220000000|0u00u2 2220000000|00u0u2 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="6">-0.56634 -0.40877 0.18386 -0.16076 0.64282 -0.15208</array>
               <array dataType="xsd:double" dictRef="m:weight" size="6">0.32074 0.16709 0.03380 0.02584 0.41322 0.02313</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">6</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-693.918783</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="6">254770 255037 255304 255571 255838 256105</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="6">u00u02 2220000000|0u0u02 2220000000|00uu02 2220000000|u000u2 2220000000|0u00u2 2220000000|00u0u2 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="6">-0.37908 0.46520 0.64557 -0.21341 -0.19192 0.35174</array>
               <array dataType="xsd:double" dictRef="m:weight" size="6">0.14370 0.21641 0.41676 0.04554 0.03683 0.12372</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">7</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-693.874404</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="8">253969 254503 254770 255037 255304 255571 255838 256105</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="8">uu0002 2220000000|0uu002 2220000000|u00u02 2220000000|0u0u02 2220000000|00uu02 2220000000|u000u2 2220000000|0u00u2 2220000000|00u0u2 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="8">-0.12981 0.09884 -0.24296 0.12522 0.25374 0.59479 -0.20529 -0.64854</array>
               <array dataType="xsd:double" dictRef="m:weight" size="8">0.01685 0.00977 0.05903 0.01568 0.06438 0.35378 0.04214 0.42061</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">8</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-693.873980</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="7">254236 254770 255037 255304 255571 255838 256105</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="7">u0u002 2220000000|u00u02 2220000000|0u0u02 2220000000|00uu02 2220000000|u000u2 2220000000|0u00u2 2220000000|00u0u2 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="7">-0.15953 -0.46405 -0.38370 -0.26156 -0.28694 -0.66290 -0.05625</array>
               <array dataType="xsd:double" dictRef="m:weight" size="7">0.02545 0.21534 0.14723 0.06841 0.08233 0.43944 0.00316</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">9</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-693.873198</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="8">253969 254503 254770 255037 255304 255571 255838 256105</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="8">uu0002 2220000000|0uu002 2220000000|u00u02 2220000000|0u0u02 2220000000|00uu02 2220000000|u000u2 2220000000|0u00u2 2220000000|00u0u2 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="8">0.10271 0.12606 0.46518 -0.53409 0.61503 -0.16546 -0.17574 -0.13289</array>
               <array dataType="xsd:double" dictRef="m:weight" size="8">0.01055 0.01589 0.21639 0.28525 0.37827 0.02738 0.03088 0.01766</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">10</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-693.782865</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="1">256372</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="2">000uu2|2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="1">0.99160</array>
               <array dataType="xsd:double" dictRef="m:weight" size="1">0.98328</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">11</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.881757</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="15">33340 33343 33421 33505 164335 216856 240619 241153 241420 241687 241954 242488 245959 246493 247294</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="15">2uu002 2200000000|2uu002 2020000000|u2u002 2200000000|uu2002 2020000000|uu2002 u2d0000000|u2u002 0220000000|2u000u 2220000000|20u00u 2220000000|udu00u 2220000000|02u00u 2220000000|uud00u 2220000000|0u200u 2220000000|2000uu 2220000000|0200uu 2220000000|0020uu 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="15">0.08578 -0.06809 0.06529 0.07675 -0.05304 -0.09782 -0.34248 0.40899 0.40252 -0.38988 0.35914 -0.34040 -0.07731 -0.08272 -0.06279</array>
               <array dataType="xsd:double" dictRef="m:weight" size="15">0.00736 0.00464 0.00426 0.00589 0.00281 0.00957 0.11729 0.16728 0.16203 0.15201 0.12898 0.11587 0.00598 0.00684 0.00394</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">12</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.881640</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="23">33340 33341 33342 33343 33421 35124 93449 163982 164336 164512 216856 217123 240619 240886 241153 241420 241687 241954 242221 242488 242755 243289 244090</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="23">2uu002 2200000000|2uu002 2du0000000|2uu002 2ud0000000|2uu002 2020000000|u2u002 2200000000|0u20u2 2ud0000000|2uu002 du20000000|2uu002 ud20000000|uu2002 ud20000000|2u0u02 u2d0000000|u2u002 0220000000|uu2002 0220000000|2u000u 2220000000|u2000u 2220000000|20u00u 2220000000|udu00u 2220000000|02u00u 2220000000|uud00u 2220000000|u0200u 2220000000|0u200u 2220000000|200u0u 2220000000|020u0u 2220000000|002u0u 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="23">-0.06321 -0.05578 -0.06363 0.05937 0.08059 0.05020 0.06087 0.05799 0.08004 -0.05295 -0.06975 0.06367 0.50361 -0.27120 0.29302 0.15568 -0.29442 0.10736 0.27178 0.48394 -0.07992 -0.06256 -0.08087</array>
               <array dataType="xsd:double" dictRef="m:weight" size="23">0.00399 0.00311 0.00405 0.00352 0.00650 0.00252 0.00371 0.00336 0.00641 0.00280 0.00487 0.00405 0.25362 0.07355 0.08586 0.02424 0.08669 0.01153 0.07387 0.23420 0.00639 0.00391 0.00654</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">13</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.879835</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="20">33340 33343 33502 33829 34799 34800 93626 94510 96635 163981 164159 165043 167168 216589 240886 241153 241420 241687 241954 248629</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="20">2uu002 2200000000|2uu002 2020000000|uu2002 2200000000|uduu02 2020000000|udu0u2 2du0000000|udu0u2 2ud0000000|u2u002 du20000000|uduu02 d2u0000000|udu0u2 du20000000|2uu002 u2d0000000|u2u002 ud20000000|uduu02 u2d0000000|udu0u2 ud20000000|2uu002 0220000000|u2000u 2220000000|20u00u 2220000000|udu00u 2220000000|02u00u 2220000000|uud00u 2220000000|uu00du 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="20">-0.05852 -0.06222 0.06253 -0.05866 0.05882 0.07546 0.05261 -0.06746 0.05435 0.06203 0.05814 -0.07688 0.05968 0.14589 -0.05991 -0.19256 0.76989 0.19144 -0.42057 -0.05585</array>
               <array dataType="xsd:double" dictRef="m:weight" size="20">0.00342 0.00387 0.00391 0.00344 0.00346 0.00569 0.00277 0.00455 0.00295 0.00385 0.00338 0.00591 0.00356 0.02128 0.00359 0.03708 0.59274 0.03665 0.17688 0.00312</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">14</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.879468</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="18">33340 33423 33502 34962 93626 164159 165397 167522 217123 240619 240886 241153 241420 241687 241954 242221 242488 244891</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="18">2uu002 2200000000|u2u002 2ud0000000|uu2002 2200000000|uud0u2 2ud0000000|u2u002 du20000000|u2u002 ud20000000|uudu02 u2d0000000|uud0u2 ud20000000|uu2002 0220000000|2u000u 2220000000|u2000u 2220000000|20u00u 2220000000|udu00u 2220000000|02u00u 2220000000|uud00u 2220000000|u0200u 2220000000|0u200u 2220000000|0uud0u 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="18">0.05128 0.08093 0.13479 -0.05433 -0.06270 -0.08727 0.06829 -0.06113 -0.06956 -0.22190 -0.36212 0.20688 -0.26172 -0.20890 -0.58331 0.35904 -0.21140 -0.05308</array>
               <array dataType="xsd:double" dictRef="m:weight" size="18">0.00263 0.00655 0.01817 0.00295 0.00393 0.00762 0.00466 0.00374 0.00484 0.04924 0.13113 0.04280 0.06850 0.04364 0.34025 0.12891 0.04469 0.00282</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">15</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.879445</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="18">33421 33424 33503 33504 33505 163982 164158 164336 164689 165397 165574 240619 240886 241153 241687 241954 242221 242488</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="18">u2u002 2200000000|u2u002 2020000000|uu2002 2du0000000|uu2002 2ud0000000|uu2002 2020000000|2uu002 ud20000000|u2u002 u2d0000000|uu2002 ud20000000|u20u02 u2d0000000|uudu02 u2d0000000|u02u02 u2d0000000|2u000u 2220000000|u2000u 2220000000|20u00u 2220000000|02u00u 2220000000|uud00u 2220000000|u0200u 2220000000|0u200u 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="18">-0.06996 0.10866 0.06289 0.07574 -0.05920 0.07030 -0.05384 -0.07257 -0.05421 0.05105 0.05580 0.12257 0.46627 0.31849 -0.30593 -0.43586 -0.46581 0.12140</array>
               <array dataType="xsd:double" dictRef="m:weight" size="18">0.00489 0.01181 0.00396 0.00574 0.00351 0.00494 0.00290 0.00527 0.00294 0.00261 0.00311 0.01502 0.21741 0.10143 0.09359 0.18998 0.21698 0.01474</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">16</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.870737</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="25">33340 33343 33421 33422 33423 33502 33503 33504 33505 34234 36176 36177 93448 93626 95395 99644 163981 163982 164159 165928 170176 170177 216589 216856 251299</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="25">2uu002 2200000000|2uu002 2020000000|u2u002 2200000000|u2u002 2du0000000|u2u002 2ud0000000|uu2002 2200000000|uu2002 2du0000000|uu2002 2ud0000000|uu2002 2020000000|uuud02 2020000000|uuu0d2 2du0000000|uuu0d2 2ud0000000|2uu002 d2u0000000|u2u002 du20000000|uuud02 d2u0000000|uuu0d2 du20000000|2uu002 u2d0000000|2uu002 ud20000000|u2u002 ud20000000|uuud02 u2d0000000|uuu0d2 u2d0000000|uuu0d2 ud20000000|2uu002 0220000000|u2u002 0220000000|uuu00d 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="25">0.06652 0.10264 0.09001 -0.08021 -0.11285 0.17110 0.05057 0.07156 -0.13886 0.06530 -0.05742 -0.08105 -0.06444 0.09859 0.06345 -0.05177 -0.09115 -0.06606 0.13943 0.08955 0.05341 -0.07318 -0.16866 -0.07479 -0.85781</array>
               <array dataType="xsd:double" dictRef="m:weight" size="25">0.00443 0.01054 0.00810 0.00643 0.01273 0.02927 0.00256 0.00512 0.01928 0.00426 0.00330 0.00657 0.00415 0.00972 0.00403 0.00268 0.00831 0.00436 0.01944 0.00802 0.00285 0.00536 0.02845 0.00559 0.73584</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">17</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.837178</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="22">33340 33343 35124 166637 216856 217123 240619 241153 241687 242488 243022 243289 244090 244357 244891 245959 246226 246493 247027 247294 248629 248896</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="22">2uu002 2200000000|2uu002 2020000000|0u20u2 2ud0000000|2u00u2 ud20000000|u2u002 0220000000|uu2002 0220000000|2u000u 2220000000|20u00u 2220000000|02u00u 2220000000|0u200u 2220000000|ud0u0u 2220000000|020u0u 2220000000|002u0u 2220000000|uu0d0u 2220000000|0uud0u 2220000000|2000uu 2220000000|ud00uu 2220000000|0200uu 2220000000|0ud0uu 2220000000|0020uu 2220000000|uu00du 2220000000|u0u0du 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="22">0.10841 -0.06760 0.06221 -0.05988 0.06425 0.07904 -0.43415 0.38576 0.39042 0.45958 -0.07830 0.05033 -0.08537 0.14745 0.21072 -0.13089 -0.06032 0.06345 0.09934 0.06913 0.05118 -0.16666</array>
               <array dataType="xsd:double" dictRef="m:weight" size="22">0.01175 0.00457 0.00387 0.00359 0.00413 0.00625 0.18849 0.14881 0.15243 0.21122 0.00613 0.00253 0.00729 0.02174 0.04440 0.01713 0.00364 0.00403 0.00987 0.00478 0.00262 0.02777</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">18</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.836820</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="28">33341 33342 33421 34881 93449 163982 164866 216856 217123 240619 240886 241153 241687 242221 242488 242755 243289 243556 243823 244090 244357 244624 244891 246226 246493 247294 248629 249163</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="28">2uu002 2du0000000|2uu002 2ud0000000|u2u002 2200000000|02u0u2 2ud0000000|2uu002 du20000000|2uu002 ud20000000|20uu02 u2d0000000|u2u002 0220000000|uu2002 0220000000|2u000u 2220000000|u2000u 2220000000|20u00u 2220000000|02u00u 2220000000|u0200u 2220000000|0u200u 2220000000|200u0u 2220000000|020u0u 2220000000|u0du0u 2220000000|0udu0u 2220000000|002u0u 2220000000|uu0d0u 2220000000|u0ud0u 2220000000|0uud0u 2220000000|ud00uu 2220000000|0200uu 2220000000|0020uu 2220000000|uu00du 2220000000|0uu0du 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="28">0.05590 0.07669 0.05323 -0.05001 -0.05723 -0.06950 0.05772 -0.07944 0.07416 -0.37532 -0.13436 -0.42900 -0.44623 -0.14555 0.37363 0.13238 -0.07339 0.06860 0.11565 -0.05829 0.05321 -0.11374 -0.07557 0.06683 -0.06205 0.05637 -0.16100 0.21661</array>
               <array dataType="xsd:double" dictRef="m:weight" size="28">0.00313 0.00588 0.00283 0.00250 0.00327 0.00483 0.00333 0.00631 0.00550 0.14086 0.01805 0.18404 0.19912 0.02118 0.13960 0.01752 0.00539 0.00471 0.01337 0.00340 0.00283 0.01294 0.00571 0.00447 0.00385 0.00318 0.02592 0.04692</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">19</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.835997</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="27">33421 33424 33504 93803 164336 164689 165574 166814 167699 217657 240619 240886 241153 241687 242221 242488 243022 243289 243556 243823 244090 244357 244624 246226 247027 248629 248896</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="27">u2u002 2200000000|u2u002 2020000000|uu2002 2ud0000000|uu2002 du20000000|uu2002 ud20000000|u20u02 u2d0000000|u02u02 u2d0000000|u200u2 ud20000000|u020u2 ud20000000|u20u02 0220000000|2u000u 2220000000|u2000u 2220000000|20u00u 2220000000|02u00u 2220000000|u0200u 2220000000|0u200u 2220000000|ud0u0u 2220000000|020u0u 2220000000|u0du0u 2220000000|0udu0u 2220000000|002u0u 2220000000|uu0d0u 2220000000|u0ud0u 2220000000|ud00uu 2220000000|0ud0uu 2220000000|uu00du 2220000000|u0u0du 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="27">-0.08968 0.08757 -0.06238 0.05509 0.09294 -0.06307 -0.07834 0.06893 0.06124 0.05404 -0.10390 0.57515 -0.09745 -0.09431 0.57568 0.10459 -0.06681 0.06425 -0.05448 -0.05896 -0.09589 -0.13246 -0.19051 0.09990 -0.13469 0.15678 -0.12448</array>
               <array dataType="xsd:double" dictRef="m:weight" size="27">0.00804 0.00767 0.00389 0.00303 0.00864 0.00398 0.00614 0.00475 0.00375 0.00292 0.01079 0.33080 0.00950 0.00889 0.33141 0.01094 0.00446 0.00413 0.00297 0.00348 0.00919 0.01754 0.03630 0.00998 0.01814 0.02458 0.01549</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">20</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.786905</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="27">34234 36175 36178 170176 170177 170353 170885 240886 241153 241687 242221 243022 243289 243556 243823 244090 244357 244624 244891 247027 248629 248896 249163 250231 250765 252367 252634</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="27">uuud02 2020000000|uuu0d2 2200000000|uuu0d2 2020000000|uuu0d2 u2d0000000|uuu0d2 ud20000000|uu0ud2 u2d0000000|uu0022 ud20000000|u2000u 2220000000|20u00u 2220000000|02u00u 2220000000|u0200u 2220000000|ud0u0u 2220000000|020u0u 2220000000|u0du0u 2220000000|0udu0u 2220000000|002u0u 2220000000|uu0d0u 2220000000|u0ud0u 2220000000|0uud0u 2220000000|0ud0uu 2220000000|uu00du 2220000000|u0u0du 2220000000|0uu0du 2220000000|u0002u 2220000000|00u02u 2220000000|uu00ud 2220000000|u0u0ud 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="27">0.05575 0.10423 -0.11319 0.06137 0.05357 0.05351 -0.05336 0.15292 0.07837 0.06859 0.14108 -0.07980 0.10691 -0.07415 -0.11516 -0.06334 0.34128 0.16060 -0.12554 -0.10212 -0.53928 0.40912 0.33370 -0.07706 0.07095 -0.06983 0.05075</array>
               <array dataType="xsd:double" dictRef="m:weight" size="27">0.00311 0.01086 0.01281 0.00377 0.00287 0.00286 0.00285 0.02338 0.00614 0.00470 0.01990 0.00637 0.01143 0.00550 0.01326 0.00401 0.11647 0.02579 0.01576 0.01043 0.29082 0.16738 0.11136 0.00594 0.00503 0.00488 0.00258</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">21</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.786693</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="31">34233 36177 36178 36663 95396 165929 166282 225934 240619 241153 241687 242221 242488 242755 243823 244090 244357 244624 244891 245158 246226 246493 247027 247294 248629 248896 249163 249697 250498 251833 252901</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="31">uuud02 2ud0000000|uuu0d2 2ud0000000|uuu0d2 2020000000|0uu022 2ud0000000|uuud02 du20000000|uuud02 ud20000000|u0u202 u2d0000000|uuu0d2 0220000000|2u000u 2220000000|20u00u 2220000000|02u00u 2220000000|u0200u 2220000000|0u200u 2220000000|200u0u 2220000000|0udu0u 2220000000|002u0u 2220000000|uu0d0u 2220000000|u0ud0u 2220000000|0uud0u 2220000000|u0020u 2220000000|ud00uu 2220000000|0200uu 2220000000|0ud0uu 2220000000|0020uu 2220000000|uu00du 2220000000|u0u0du 2220000000|0uu0du 2220000000|0u0udu 2220000000|0u002u 2220000000|u0uu0d 2220000000|0uu0ud 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="31">0.07221 0.05229 -0.06938 0.05383 -0.06236 -0.08592 0.05818 0.10364 0.10522 0.10341 0.10189 -0.05882 -0.12808 -0.12547 -0.05917 0.10120 -0.14281 -0.53061 -0.12938 0.05133 -0.10681 0.06789 0.05030 -0.08164 -0.17481 -0.35740 0.50082 0.05491 0.07250 -0.06772 0.06526</array>
               <array dataType="xsd:double" dictRef="m:weight" size="31">0.00521 0.00273 0.00481 0.00290 0.00389 0.00738 0.00338 0.01074 0.01107 0.01069 0.01038 0.00346 0.01641 0.01574 0.00350 0.01024 0.02039 0.28154 0.01674 0.00264 0.01141 0.00461 0.00253 0.00666 0.03056 0.12773 0.25082 0.00302 0.00526 0.00459 0.00426</array>
            </module>
            <module cmlx:templateRef="ci.coefficients">
               <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">22</scalar>
               <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-690.786134</scalar>
               <scalar dataType="xsd:string" dictRef="m:symmetry">111111 2222222222</scalar>
               <array dataType="xsd:integer" dictRef="m:configuration" size="26">34231 35853 165929 219526 240619 241153 241687 242221 242488 243022 244090 244357 244891 245158 245425 245692 245959 246226 246493 246760 247027 247294 248896 249163 251566 252100</array>
               <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="26">uuud02 2200000000|0uudu2 2ud0000000|uuud02 ud20000000|uuud02 0220000000|2u000u 2220000000|20u00u 2220000000|02u00u 2220000000|u0200u 2220000000|0u200u 2220000000|ud0u0u 2220000000|002u0u 2220000000|uu0d0u 2220000000|0uud0u 2220000000|u0020u 2220000000|0u020u 2220000000|00u20u 2220000000|2000uu 2220000000|ud00uu 2220000000|0200uu 2220000000|u0d0uu 2220000000|0ud0uu 2220000000|0020uu 2220000000|u0u0du 2220000000|0uu0du 2220000000|uu0u0d 2220000000|0uuu0d 2220000000</array>
               <array dataType="xsd:double" dictRef="m:coeff" size="26">-0.11849 0.05596 0.06574 0.10775 0.12553 -0.10004 -0.11637 0.05550 -0.11233 0.05265 0.06248 0.50959 0.57390 -0.05536 0.06296 -0.07562 0.13307 0.06929 -0.06328 -0.05333 -0.12686 -0.07036 -0.35787 0.06489 0.06425 0.07372</array>
               <array dataType="xsd:double" dictRef="m:weight" size="26">0.01404 0.00313 0.00432 0.01161 0.01576 0.01001 0.01354 0.00308 0.01262 0.00277 0.00390 0.25969 0.32936 0.00307 0.00396 0.00572 0.01771 0.00480 0.00400 0.00284 0.01609 0.00495 0.12807 0.00421 0.00413 0.00543</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">1</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.998888 0.998867 0.012289 0.008192 0.005460 1.998630</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.992718 1.991726 1.990330 0.000386 0.000364 0.000302 0.000233 0.000111 0.000173 0.001330</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">2</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.996602 0.014632 0.996641 0.005399 0.010397 1.998639</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.991427 1.990471 1.992873 0.000312 0.000396 0.000349 0.000241 0.000165 0.000113 0.001341</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">3</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.012857 0.998303 0.998267 0.008866 0.005373 1.998631</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.990394 1.991701 1.992712 0.000348 0.000310 0.000380 0.000113 0.000245 0.000170 0.001329</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">4</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.840099 0.170729 0.009193 0.167265 0.839252 1.998551</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.991130 1.990126 1.991359 0.000129 0.000346 0.000352 0.000218 0.000191 0.000261 0.000799</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">5</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.301645 0.709207 0.009176 0.707819 0.298689 1.998553</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.991239 1.991339 1.990048 0.000338 0.000153 0.000249 0.000242 0.000186 0.000320 0.000797</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">6</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.009178 0.142397 0.868442 0.867714 0.138783 1.998547</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.990192 1.991202 1.991266 0.000122 0.000342 0.000347 0.000187 0.000279 0.000213 0.000790</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">7</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.038622 0.038842 0.972517 0.005986 0.972182 1.997808</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.988745 1.991439 1.991477 0.000402 0.000395 0.000221 0.000179 0.000134 0.000182 0.000869</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">8</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.106042 0.905286 0.008720 0.103439 0.904678 1.997783</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.991473 1.988945 1.991225 0.000202 0.000386 0.000233 0.000153 0.000374 0.000184 0.000876</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">9</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.103079 0.908260 0.008711 0.907659 0.100454 1.997779</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.988941 1.991247 1.991458 0.000375 0.000231 0.000385 0.000188 0.000212 0.000151 0.000870</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">10</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.008958 0.008991 0.009023 1.001336 1.001332 1.998416</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.990111 1.990095 1.990065 0.000172 0.000174 0.000169 0.000283 0.000296 0.000288 0.000289</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">11</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">1.045003 0.975010 1.004017 0.035435 0.053247 1.124496</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.899827 1.925029 1.922427 0.003096 0.002859 0.002719 0.000561 0.000576 0.000627 0.005072</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">12</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">1.047633 0.990258 0.986146 0.053351 0.035416 1.124380</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.906284 1.931378 1.909727 0.002648 0.003011 0.002916 0.000591 0.000626 0.000564 0.005072</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">13</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">1.025815 1.008228 0.997977 0.038765 0.038499 1.130985</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.894247 1.925344 1.924501 0.002527 0.002565 0.003016 0.000623 0.000685 0.000669 0.005556</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">14</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.987009 1.018556 1.026559 0.038594 0.040007 1.129826</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.926925 1.920929 1.895946 0.003049 0.002733 0.002351 0.000684 0.000632 0.000646 0.005551</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">15</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">1.007942 0.990648 1.033115 0.038431 0.039634 1.130719</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.927105 1.895369 1.921348 0.002662 0.003161 0.002343 0.000659 0.000692 0.000613 0.005559</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">16</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">1.063846 1.064764 1.065727 0.029019 0.029007 1.256920</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.828197 1.827119 1.825900 0.001656 0.001689 0.001585 0.000377 0.000386 0.000373 0.003435</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">17</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.908591 0.963076 1.071070 0.075429 0.099758 1.126799</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.905666 1.920180 1.913731 0.002676 0.003356 0.002569 0.000530 0.000663 0.000831 0.005076</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">18</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.880681 1.087795 0.955965 0.115366 0.078031 1.126829</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.904691 1.916804 1.918136 0.003314 0.002684 0.002601 0.000541 0.000821 0.000664 0.005077</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">19</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.947048 0.982141 1.030366 0.073161 0.085438 1.126910</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.921319 1.907348 1.910577 0.002684 0.002751 0.003141 0.000855 0.000613 0.000555 0.005092</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">20</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.972111 0.913787 0.282462 0.195691 0.752899 1.121980</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.936717 1.904659 1.907258 0.002752 0.002039 0.001622 0.000718 0.000668 0.000732 0.003904</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">21</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.789902 0.289371 0.969636 0.438154 0.629766 1.121880</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.908136 1.909186 1.931531 0.001632 0.002604 0.002071 0.000753 0.000770 0.000690 0.003918</array>
            </module>
            <module cmlx:templateRef="natural">
               <scalar dataType="xsd:integer" dictRef="m:rootnumber">22</scalar>
               <array dataType="xsd:integer" dictRef="m:symmetry" size="2">1 2</array>
               <array dataType="xsd:double" dictRef="m:occup" size="6">0.313000 0.827083 1.014771 0.716268 0.245977 1.122028</array>
               <array dataType="xsd:double" dictRef="m:occup" size="10">1.903250 1.934379 1.910888 0.001650 0.001946 0.002703 0.000657 0.000793 0.000724 0.003883</array>
            </module>
         </module>	
	</comment>