l601.popanal ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l601.popanal |
| name | Population analysis using the SCF density |
| repeat | * |
| pattern | \s*\*+\s*$\s*$\s*Population analysis using the SCF [Dd]ensity.* |
| endPattern | \sN\-N\=.* |
| endOffset | 1 |
| xml:base | l601/l601.popanal.xml |
Input ​
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.52168 -20.46630 -20.46585 -11.35040 -11.34946
Alpha occ. eigenvalues -- -11.22473 -11.22393 -11.22312 -11.22288 -11.20313
Alpha occ. eigenvalues -- -11.20278 -11.19492 -11.19453 -1.50186 -1.43500
Alpha occ. eigenvalues -- -1.38485 -1.18289 -1.11698 -1.05030 -1.04827
Alpha occ. eigenvalues -- -0.94032 -0.88084 -0.85110 -0.83643 -0.79764
Alpha occ. eigenvalues -- -0.73423 -0.69779 -0.69370 -0.68645 -0.65461
Alpha occ. eigenvalues -- -0.65387 -0.63349 -0.61812 -0.61790 -0.60770
Alpha occ. eigenvalues -- -0.57953 -0.57132 -0.55915 -0.53480 -0.51230
Alpha occ. eigenvalues -- -0.50145 -0.48347 -0.46607 -0.45949 -0.43659
Alpha occ. eigenvalues -- -0.36229 -0.32444
Alpha virt. eigenvalues -- 0.07339 0.09473 0.18748 0.22031 0.23633
Alpha virt. eigenvalues -- 0.26848 0.27712 0.28222 0.31404 0.32337
Alpha virt. eigenvalues -- 0.32823 0.32986 0.36296 0.36592 0.36870
Alpha virt. eigenvalues -- 0.38871 0.41148 0.41332 0.42258 0.45866
Alpha virt. eigenvalues -- 0.47903 0.48362 0.56226 0.57578 0.64963
Alpha virt. eigenvalues -- 0.66597 0.68659 0.70559 0.84615 0.86100
Alpha virt. eigenvalues -- 0.87238 0.92484 0.93682 0.94051 0.96626
Alpha virt. eigenvalues -- 0.96727 0.99866 1.00620 1.02604 1.03190
Alpha virt. eigenvalues -- 1.05230 1.09013 1.09030 1.10977 1.13454
Alpha virt. eigenvalues -- 1.15774 1.16331 1.17335 1.20259 1.23267
Alpha virt. eigenvalues -- 1.27396 1.27416 1.27708 1.29188 1.30509
Alpha virt. eigenvalues -- 1.31565 1.34021 1.35603 1.36657 1.38068
Alpha virt. eigenvalues -- 1.39617 1.41430 1.45460 1.49114 1.52618
Alpha virt. eigenvalues -- 1.59559 1.62071 1.69688 1.73433 1.77582
Alpha virt. eigenvalues -- 1.83154 1.87398 1.91085 1.91430 1.94422
Alpha virt. eigenvalues -- 1.94519 1.99512 2.03822 2.04686 2.09438
Alpha virt. eigenvalues -- 2.14140 2.16336 2.42483 2.46497 2.52192
Alpha virt. eigenvalues -- 2.61856 3.24406 3.57056 3.76549 3.94609
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 O 8.630499 0.189927 0.189927 -0.045233 -0.045233 -0.001001
2 C 0.189927 4.384290 -0.082749 0.576637 -0.001264 0.001847
3 C 0.189927 -0.082749 4.384290 -0.001264 0.576637 -0.016362
4 O -0.045233 0.576637 -0.001264 8.142091 -0.000001 0.000004
5 O -0.045233 -0.001264 0.576637 -0.000001 8.142091 -0.001874
6 C -0.001001 0.001847 -0.016362 0.000004 -0.001874 5.483548
7 H 0.000036 -0.000045 0.001457 0.000000 0.002110 0.395514
8 C 0.002775 0.002644 -0.021885 0.000119 -0.001947 0.439688
9 H -0.000208 0.000058 0.000659 0.000000 0.000295 -0.035671
10 C 0.002775 -0.021885 0.002644 -0.001947 0.000119 -0.108423
11 H -0.000208 0.000660 0.000058 0.000295 0.000000 0.002504
12 C -0.001001 -0.016362 0.001847 -0.001874 0.000004 -0.041215
13 H 0.000036 0.001457 -0.000045 0.002110 0.000000 0.000054
14 C -0.000012 -0.000004 0.000391 0.000000 0.000014 0.266977
15 H 0.000000 0.000002 -0.000021 0.000000 0.000000 -0.051855
16 H 0.000000 0.000000 0.000055 0.000000 0.000001 -0.046014
17 C -0.000012 0.000391 -0.000004 0.000014 0.000000 -0.062010
18 H 0.000000 0.000055 0.000000 0.000001 0.000000 0.002997
19 H 0.000000 -0.000021 0.000002 0.000000 0.000000 0.003450
20 C -0.106659 -0.071507 0.140744 0.003746 -0.083333 0.047623
21 H 0.001388 0.002091 -0.022232 -0.000002 -0.000965 -0.009067
22 C -0.106659 0.140744 -0.071507 -0.083333 0.003746 -0.020870
23 H 0.001388 -0.022232 0.002091 -0.000965 -0.000002 0.000755
7 8 9 10 11 12
1 O 0.000036 0.002775 -0.000208 0.002775 -0.000208 -0.001001
2 C -0.000045 0.002644 0.000058 -0.021885 0.000660 -0.016362
3 C 0.001457 -0.021885 0.000659 0.002644 0.000058 0.001847
4 O 0.000000 0.000119 0.000000 -0.001947 0.000295 -0.001874
5 O 0.002110 -0.001947 0.000295 0.000119 0.000000 0.000004
6 C 0.395514 0.439688 -0.035671 -0.108423 0.002504 -0.041215
7 H 0.412467 -0.037536 -0.001859 0.003349 -0.000031 0.000054
8 C -0.037536 5.309004 0.401369 0.407435 -0.032209 -0.108423
9 H -0.001859 0.401369 0.395674 -0.032209 -0.001395 0.002504
10 C 0.003349 0.407435 -0.032209 5.309004 0.401369 0.439688
11 H -0.000031 -0.032209 -0.001395 0.401369 0.395674 -0.035671
12 C 0.000054 -0.108423 0.002504 0.439688 -0.035671 5.483547
13 H 0.000001 0.003349 -0.000031 -0.037536 -0.001859 0.395514
14 C -0.031447 -0.103360 0.001770 0.010152 0.000025 -0.062010
15 H -0.001021 -0.001003 -0.000041 0.000043 -0.000005 0.003450
16 H -0.000993 0.003981 -0.000021 -0.000346 0.000001 0.002997
17 C 0.002133 0.010152 0.000025 -0.103359 0.001770 0.266977
18 H -0.000045 -0.000346 0.000001 0.003981 -0.000021 -0.046014
19 H -0.000017 0.000043 -0.000005 -0.001003 -0.000041 -0.051855
20 C -0.011987 -0.016670 0.000986 -0.030422 -0.000164 -0.020871
21 H -0.000103 0.000215 -0.000006 0.000050 0.000000 0.000755
22 C 0.000595 -0.030423 -0.000164 -0.016670 0.000986 0.047623
23 H -0.000008 0.000050 0.000000 0.000215 -0.000006 -0.009068
13 14 15 16 17 18
1 O 0.000036 -0.000012 0.000000 0.000000 -0.000012 0.000000
2 C 0.001457 -0.000004 0.000002 0.000000 0.000391 0.000055
3 C -0.000045 0.000391 -0.000021 0.000055 -0.000004 0.000000
4 O 0.002110 0.000000 0.000000 0.000000 0.000014 0.000001
5 O 0.000000 0.000014 0.000000 0.000001 0.000000 0.000000
6 C 0.000054 0.266977 -0.051855 -0.046014 -0.062010 0.002997
7 H 0.000001 -0.031447 -0.001021 -0.000993 0.002133 -0.000045
8 C 0.003349 -0.103360 -0.001003 0.003981 0.010152 -0.000346
9 H -0.000031 0.001770 -0.000041 -0.000021 0.000025 0.000001
10 C -0.037536 0.010152 0.000043 -0.000346 -0.103359 0.003981
11 H -0.001859 0.000025 -0.000005 0.000001 0.001770 -0.000021
12 C 0.395514 -0.062010 0.003450 0.002997 0.266977 -0.046014
13 H 0.412468 0.002133 -0.000017 -0.000045 -0.031447 -0.000993
14 C 0.002133 5.441406 0.396792 0.387071 0.231153 -0.037062
15 H -0.000017 0.396792 0.473368 -0.026083 -0.042566 0.002062
16 H -0.000045 0.387071 -0.026083 0.495890 -0.037061 -0.004335
17 C -0.031447 0.231153 -0.042566 -0.037061 5.441407 0.387070
18 H -0.000993 -0.037062 0.002062 -0.004335 0.387070 0.495891
19 H -0.001021 -0.042566 -0.005571 0.002062 0.396792 -0.026083
20 C 0.000595 -0.031966 0.001586 -0.003354 -0.005445 0.001098
21 H -0.000008 -0.001203 0.000019 0.002414 -0.000225 -0.000145
22 C -0.011987 -0.005444 0.000032 0.001098 -0.031967 -0.003354
23 H -0.000103 -0.000225 0.000008 -0.000145 -0.001204 0.002414
19 20 21 22 23
1 O 0.000000 -0.106659 0.001388 -0.106659 0.001388
2 C -0.000021 -0.071507 0.002091 0.140744 -0.022232
3 C 0.000002 0.140744 -0.022232 -0.071507 0.002091
4 O 0.000000 0.003746 -0.000002 -0.083333 -0.000965
5 O 0.000000 -0.083333 -0.000965 0.003746 -0.000002
6 C 0.003450 0.047623 -0.009067 -0.020870 0.000755
7 H -0.000017 -0.011987 -0.000103 0.000595 -0.000008
8 C 0.000043 -0.016670 0.000215 -0.030423 0.000050
9 H -0.000005 0.000986 -0.000006 -0.000164 0.000000
10 C -0.001003 -0.030422 0.000050 -0.016670 0.000215
11 H -0.000041 -0.000164 0.000000 0.000986 -0.000006
12 C -0.051855 -0.020871 0.000755 0.047623 -0.009068
13 H -0.001021 0.000595 -0.000008 -0.011987 -0.000103
14 C -0.042566 -0.031966 -0.001203 -0.005444 -0.000225
15 H -0.005571 0.001586 0.000019 0.000032 0.000008
16 H 0.002062 -0.003354 0.002414 0.001098 -0.000145
17 C 0.396792 -0.005445 -0.000225 -0.031967 -0.001204
18 H -0.026083 0.001098 -0.000145 -0.003354 0.002414
19 H 0.473367 0.000032 0.000008 0.001586 0.000019
20 C 0.000032 6.011532 0.388051 0.177473 -0.024396
21 H 0.000008 0.388051 0.374449 -0.024396 -0.000082
22 C 0.001586 0.177473 -0.024396 6.011532 0.388051
23 H 0.000019 -0.024396 -0.000082 0.388051 0.374448
Mulliken atomic charges:
1
1 O -0.712526
2 C 0.915269
3 C 0.915269
4 O -0.590397
5 O -0.590398
6 C -0.250598
7 H 0.267375
8 C -0.227024
9 H 0.268267
10 C -0.227024
11 H 0.268267
12 C -0.250597
13 H 0.267374
14 C -0.422585
15 H 0.250822
16 H 0.222828
17 C -0.422585
18 H 0.222828
19 H 0.250822
20 C -0.366690
21 H 0.288996
22 C -0.366690
23 H 0.288997
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 O -0.712526
2 C 0.915269
3 C 0.915269
4 O -0.590397
5 O -0.590398
6 C 0.016777
8 C 0.041243
10 C 0.041243
12 C 0.016777
14 C 0.051065
17 C 0.051065
20 C -0.077694
22 C -0.077693
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <'R**2>= 1863.5044
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -6.3214 Y= 0.0000 Z= -2.2649 Tot= 6.7149
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -85.1160 YY= -85.0873 ZZ= -71.4822
XY= 0.0000 XZ= -0.5001 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.5541 YY= -4.5255 ZZ= 9.0796
XY= 0.0000 XZ= -0.5001 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -15.1280 YYY= -0.0003 ZZZ= 0.4052 XYY= -31.8144
XXY= 0.0001 XXZ= -12.6514 XZZ= 9.4466 YZZ= 0.0000
YYZ= -2.8821 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1229.6298 YYYY= -860.8727 ZZZZ= -368.3533 XXXY= 0.0002
XXXZ= -4.7203 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 24.6913
ZZZY= -0.0001 XXYY= -394.5429 XXZZ= -276.8133 YYZZ= -179.7689
XXYZ= 0.0002 YYXZ= 2.3095 ZZXY= -0.0001
N-N= 8.247004252289D+02 E-N=-3.066552593713D+03 KE= 6.044489055531D+02
Output text ​
xml
<comment class="example.output" id="l601.popanal">
<module cmlx:templateRef="l601.popanal">
<module cmlx:lineCount="4" cmlx:templateRef="l4601.occupied">
<list cmlx:templateRef="occ">
<array dataType="xsd:string" dictRef="g:occorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
</list>
<list cmlx:templateRef="occ">
<array dataType="xsd:string" dictRef="g:occorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
<array dataType="xsd:string" dictRef="g:occorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
<array dataType="xsd:string" dictRef="g:occorbs" size="11">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
</list>
</module>
<module cmlx:lineCount="8" cmlx:templateRef="l4601.virtual">
<list cmlx:templateRef="virt">
<array dataType="xsd:string" dictRef="g:virtorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
</list>
<list cmlx:templateRef="virt">
<array dataType="xsd:string" dictRef="g:virtorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
<array dataType="xsd:string" dictRef="g:virtorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
<array dataType="xsd:string" dictRef="g:virtorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
<array dataType="xsd:string" dictRef="g:virtorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
<array dataType="xsd:string" dictRef="g:virtorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
<array dataType="xsd:string" dictRef="g:virtorbs" size="12">(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)</array>
<array dataType="xsd:string" dictRef="g:virtorbs" size="6">(A) (A) (A) (A) (A) (A)</array>
</list>
</module>
<module cmlx:lineCount="2" cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:lineCount="28" cmlx:templateRef="l601.alphabetaeigen">
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</module>
<module cmlx:lineCount="97" cmlx:templateRef="l601.condensed">
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<array dataType="xsd:double" dictRef="x:floatArr" size="23">0.189927 4.384290 -0.082749 0.576637 -0.001264 0.001847 -0.000045 0.002644 0.000058 -0.021885 0.000660 -0.016362 0.001457 -0.000004 0.000002 0.000000 0.000391 0.000055 -0.000021 -0.071507 0.002091 0.140744 -0.022232</array>
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<array dataType="xsd:double" dictRef="x:floatArr" size="23">-0.045233 0.576637 -0.001264 8.142091 -0.000001 0.000004 0.000000 0.000119 0.000000 -0.001947 0.000295 -0.001874 0.002110 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 0.003746 -0.000002 -0.083333 -0.000965</array>
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<array dataType="xsd:double" dictRef="x:floatArr" size="23">-0.001001 0.001847 -0.016362 0.000004 -0.001874 5.483548 0.395514 0.439688 -0.035671 -0.108423 0.002504 -0.041215 0.000054 0.266977 -0.051855 -0.046014 -0.062010 0.002997 0.003450 0.047623 -0.009067 -0.020870 0.000755</array>
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<array dataType="xsd:double" dictRef="x:floatArr" size="23">0.002775 0.002644 -0.021885 0.000119 -0.001947 0.439688 -0.037536 5.309004 0.401369 0.407435 -0.032209 -0.108423 0.003349 -0.103360 -0.001003 0.003981 0.010152 -0.000346 0.000043 -0.016670 0.000215 -0.030423 0.000050</array>
<array dataType="xsd:double" dictRef="x:floatArr" size="23">-0.000208 0.000058 0.000659 0.000000 0.000295 -0.035671 -0.001859 0.401369 0.395674 -0.032209 -0.001395 0.002504 -0.000031 0.001770 -0.000041 -0.000021 0.000025 0.000001 -0.000005 0.000986 -0.000006 -0.000164 0.000000</array>
<array dataType="xsd:double" dictRef="x:floatArr" size="23">0.002775 -0.021885 0.002644 -0.001947 0.000119 -0.108423 0.003349 0.407435 -0.032209 5.309004 0.401369 0.439688 -0.037536 0.010152 0.000043 -0.000346 -0.103359 0.003981 -0.001003 -0.030422 0.000050 -0.016670 0.000215</array>
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</module>
<module cmlx:lineCount="44" cmlx:templateRef="mulliken">
<module cmlx:lineCount="26" cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken atomic charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:lineCount="23" cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="23">O C C O O C H C H C H C H C H H C H H C H C H</array>
<array dataType="xsd:double" dictRef="x:charge" size="23">-0.712526 0.915269 0.915269 -0.590397 -0.590398 -0.250598 0.267375 -0.227024 0.268267 -0.227024 0.268267 -0.250597 0.267374 -0.422585 0.250822 0.222828 -0.422585 0.222828 0.250822 -0.366690 0.288996 -0.366690 0.288997</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
</module>
<module cmlx:lineCount="16" cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:lineCount="13" cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 8 10 12 14 17 20 22</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="13">O C C O O C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="13">-0.712526 0.915269 0.915269 -0.590397 -0.590398 0.016777 0.041243 0.041243 0.016777 0.051065 0.051065 -0.077694 -0.077693</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
</module>
<scalar dataType="xsd:double" dictRef="g:electextent2">1863.5044</scalar>
</module>
<module cmlx:lineCount="18" cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.3214 0.0000 -2.2649</array>
<scalar dataType="xsd:double" dictRef="x:dipole">6.7149</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.1160 -85.0873 -71.4822</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0000 -0.5001 0.0000</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.5541 -4.5255 9.0796 0.0000 -0.5001 0.0000</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.1280 -0.0003 0.4052 -31.8144 0.0001 -12.6514 9.4466 0.0000 -2.8821 0.0000</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1229.6298 -860.8727 -368.3533 0.0002 -4.7203 -0.0001 0.0001 24.6913 -0.0001 -394.5429 -276.8133 -179.7689 0.0002 2.3095 -0.0001</array>
</module>
</module>
</comment>Template definition ​
xml
<record repeat="5" />
<record repeat="2" />
<templateList> <xi:include href="l601/../l401/l4601.occupied.xml" /> <xi:include href="l601/../l401/l4601.virtual.xml" /> <xi:include href="l601/l601.alphabetaeigen.xml" /> <xi:include href="l601/l601.orbital.openshell.xml" /> <xi:include href="l601/l601.orbital.closedshell.xml" /> <xi:include href="l601/l601.condensed.xml" /> <xi:include href="l601/l601.mulliken.xml" /> <xi:include href="l601/l601.multipole.xml" /> <xi:include href="l601/l601.state.xml" /> <xi:include href="l601/l601.gross.orbital.pop.xml" />
</templateList>
<record repeat="*" id="popanal">{X,x:popanal}</record>
<transform process="createWrapper" xpath=".//cml:module/text()" elementName="UNPARSED" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />