l601.popanal


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
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 density.*
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.

<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">
         <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-20.52168 -20.46630 -20.46585 -11.35040 -11.34946 -11.22473 -11.22393 -11.22312 -11.22288 -11.20313 -11.20278 -11.19492 -11.19453 -1.50186 -1.43500 -1.38485 -1.18289 -1.11698 -1.05030 -1.04827 -0.94032 -0.88084 -0.85110 -0.83643 -0.79764 -0.73423 -0.69779 -0.69370 -0.68645 -0.65461 -0.65387 -0.63349 -0.61812 -0.61790 -0.60770 -0.57953 -0.57132 -0.55915 -0.53480 -0.51230 -0.50145 -0.48347 -0.46607 -0.45949 -0.43659 -0.36229 -0.32444</array>
         <array dataType="xsd:double" dictRef="g:alphavirt" size="90">0.07339 0.09473 0.18748 0.22031 0.23633 0.26848 0.27712 0.28222 0.31404 0.32337 0.32823 0.32986 0.36296 0.36592 0.36870 0.38871 0.41148 0.41332 0.42258 0.45866 0.47903 0.48362 0.56226 0.57578 0.64963 0.66597 0.68659 0.70559 0.84615 0.86100 0.87238 0.92484 0.93682 0.94051 0.96626 0.96727 0.99866 1.00620 1.02604 1.03190 1.05230 1.09013 1.09030 1.10977 1.13454 1.15774 1.16331 1.17335 1.20259 1.23267 1.27396 1.27416 1.27708 1.29188 1.30509 1.31565 1.34021 1.35603 1.36657 1.38068 1.39617 1.41430 1.45460 1.49114 1.52618 1.59559 1.62071 1.69688 1.73433 1.77582 1.83154 1.87398 1.91085 1.91430 1.94422 1.94519 1.99512 2.03822 2.04686 2.09438 2.14140 2.16336 2.42483 2.46497 2.52192 2.61856 3.24406 3.57056 3.76549 3.94609</array>
      </module>
      <module cmlx:lineCount="97" cmlx:templateRef="l601.condensed">
         <array dataType="xsd:double" dictRef="x:floatArr" size="23">8.630499 0.189927 0.189927 -0.045233 -0.045233 -0.001001 0.000036 0.002775 -0.000208 0.002775 -0.000208 -0.001001 0.000036 -0.000012 0.000000 0.000000 -0.000012 0.000000 0.000000 -0.106659 0.001388 -0.106659 0.001388</array>
         <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>
         <array dataType="xsd:double" dictRef="x:floatArr" size="23">0.189927 -0.082749 4.384290 -0.001264 0.576637 -0.016362 0.001457 -0.021885 0.000659 0.002644 0.000058 0.001847 -0.000045 0.000391 -0.000021 0.000055 -0.000004 0.000000 0.000002 0.140744 -0.022232 -0.071507 0.002091</array>
         <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>
         <array dataType="xsd:double" dictRef="x:floatArr" size="23">0.000036 -0.000045 0.001457 0.000000 0.002110 0.395514 0.412467 -0.037536 -0.001859 0.003349 -0.000031 0.000054 0.000001 -0.031447 -0.001021 -0.000993 0.002133 -0.000045 -0.000017 -0.011987 -0.000103 0.000595 -0.000008</array>
         <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>
         <array dataType="xsd:double" dictRef="x:floatArr" size="23">-0.000208 0.000660 0.000058 0.000295 0.000000 0.002504 -0.000031 -0.032209 -0.001395 0.401369 0.395674 -0.035671 -0.001859 0.000025 -0.000005 0.000001 0.001770 -0.000021 -0.000041 -0.000164 0.000000 0.000986 -0.000006</array>
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         <array dataType="xsd:double" dictRef="x:floatArr" size="23">-0.000012 -0.000004 0.000391 0.000000 0.000014 0.266977 -0.031447 -0.103360 0.001770 0.010152 0.000025 -0.062010 0.002133 5.441406 0.396792 0.387071 0.231153 -0.037062 -0.042566 -0.031966 -0.001203 -0.005444 -0.000225</array>
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         <array dataType="xsd:double" dictRef="x:floatArr" size="23">-0.000012 0.000391 -0.000004 0.000014 0.000000 -0.062010 0.002133 0.010152 0.000025 -0.103359 0.001770 0.266977 -0.031447 0.231153 -0.042566 -0.037061 5.441407 0.387070 0.396792 -0.005445 -0.000225 -0.031967 -0.001204</array>
         <array dataType="xsd:double" dictRef="x:floatArr" size="23">0.000000 0.000055 0.000000 0.000001 0.000000 0.002997 -0.000045 -0.000346 0.000001 0.003981 -0.000021 -0.046014 -0.000993 -0.037062 0.002062 -0.004335 0.387070 0.495891 -0.026083 0.001098 -0.000145 -0.003354 0.002414</array>
         <array dataType="xsd:double" dictRef="x:floatArr" size="23">0.000000 -0.000021 0.000002 0.000000 0.000000 0.003450 -0.000017 0.000043 -0.000005 -0.001003 -0.000041 -0.051855 -0.001021 -0.042566 -0.005571 0.002062 0.396792 -0.026083 0.473367 0.000032 0.000008 0.001586 0.000019</array>
         <array dataType="xsd:double" dictRef="x:floatArr" size="23">-0.106659 -0.071507 0.140744 0.003746 -0.083333 0.047623 -0.011987 -0.016670 0.000986 -0.030422 -0.000164 -0.020871 0.000595 -0.031966 0.001586 -0.003354 -0.005445 0.001098 0.000032 6.011532 0.388051 0.177473 -0.024396</array>
         <array dataType="xsd:double" dictRef="x:floatArr" size="23">0.001388 0.002091 -0.022232 -0.000002 -0.000965 -0.009067 -0.000103 0.000215 -0.000006 0.000050 0.000000 0.000755 -0.000008 -0.001203 0.000019 0.002414 -0.000225 -0.000145 0.000008 0.388051 0.374449 -0.024396 -0.000082</array>
         <array dataType="xsd:double" dictRef="x:floatArr" size="23">-0.106659 0.140744 -0.071507 -0.083333 0.003746 -0.020870 0.000595 -0.030423 -0.000164 -0.016670 0.000986 0.047623 -0.011987 -0.005444 0.000032 0.001098 -0.031967 -0.003354 0.001586 0.177473 -0.024396 6.011532 0.388051</array>
         <array dataType="xsd:double" dictRef="x:floatArr" size="23">0.001388 -0.022232 0.002091 -0.000965 -0.000002 0.000755 -0.000008 0.000050 0.000000 0.000215 -0.000006 -0.009068 -0.000103 -0.000225 0.000008 -0.000145 -0.001204 0.002414 0.000019 -0.024396 -0.000082 0.388051 0.374448</array>
      </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.

<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]" />