wave.printout ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
Template attributes ​
| Attribute | Value |
|---|---|
| source | MOLCAS log |
| id | wave.printout |
| name | Wave function printout |
| pattern | \s*\*+\s*$\s*Wave\sfunction\sprintout:.* |
| endPattern | \s*\*+\s*$\s*\*+.* |
| xml:base | modules/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 ​
xml
<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>Template definition ​
xml
<templateList> <template id="ci.coefficients" pattern="\s*printout\sof\sCI-coefficients\slarger\sthan.*" endPattern="\s*printout.*" endPattern2="\s*" repeat="*"> <record>\s*printout\sof\sCI\-coefficients\slarger\sthan{F,x:threshold}for\sroot{I,m:rootnumber}</record> <record>\s*energy={F,m:orbitalenergy}</record> <record>\s*conf/sym{X,m:symmetry}\s+Coeff\s+Weight\s*</record> <record repeat="*">{I,m:configuration}\s+{X,x:value}\s+{F,m:coeff}\s+{F,m:weight}</record> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:configuration']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:value']" delimiter="|" splitter="~" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:coeff']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:weight']" /> <transform process="pullup" xpath="./cml:list/cml:list/cml:scalar" repeat="2" /> <transform process="pullup" xpath="./cml:list/cml:scalar" /> <transform process="pullup" xpath=".//cml:array" repeat="2" /> <transform process="delete" xpath=".//cml:list" />
</template> <template id="natural" pattern="\s*Natural\sorbitals\sand\soccupation\snumbers.*" endPattern="\s*Natural\sorbitals\sand\soccupation\snumbers.*" endPattern2="\s*" endPattern3="~" repeat="*"> <record>\s*Natural\sorbitals\sand\soccupation\snumbers\sfor\sroot{I,m:rootnumber}</record> <record repeat="*">\s*sym{I,m:symmetry}:{1_20F,m:occup}</record> <transform process="pullup" xpath="./cml:list/cml:scalar" /> <transform process="pullup" xpath="./cml:list/cml:list/*" repeat="2" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:symmetry']" /> <transform process="delete" xpath=".//cml:list[count(*) = 0]" /> <transform process="delete" xpath=".//cml:list[count(*) = 0]" />
</template>
</templateList>