l716


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l716
name Forces and thermochemistry
repeat *
pattern \s*(Enter.*l716.*
endPattern \sCartesian Forces:s*Max.*RMS.*
endOffset 1
keep firstandlast
xml:base l716.xml

Comment.

(Enter /usr/local/Gaussian/g03/l716.exe)
Dipole        = 8.09131563D-01 1.51014612D-04 1.05648415D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center     Atomic                   Forces (Hartrees/Bohr)
Number     Number              X              Y              Z
-------------------------------------------------------------------
   1          6          -0.002228379    0.000335282   -0.001227689
   2          6          -0.002107848   -0.000101683    0.000897388
  13         17          -0.000052752   -0.000027864   -0.000030081
-------------------------------------------------------------------
Cartesian Forces:  Max     0.002768267 RMS     0.000976866

Input.

(Enter /usr/local/Gaussian/g03/l716.exe)
Dipole        = 8.10731309D-01 1.24950664D-04 1.05916263D+00
Polarizability= 1.80172759D+02 9.64366159D-02 8.96067492D+01
                1.42853847D+01 2.32604318D-02 8.23087172D+01
Full mass-weighted force constant matrix:
Low frequencies ---    0.0018    0.0024    0.0026    6.3218    7.5564   17.5412
Low frequencies ---   55.1764   72.8335  137.6925
Diagonal vibrational polarizability:
      26.5910881       4.6882388       9.8373439
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
                    1                      2                      3
                    A                      A                      A
Frequencies --    55.1630                72.8261               137.6920
Red. masses --    18.1478                 5.0229                13.6980
Frc consts  --     0.0325                 0.0157                 0.1530
IR Inten    --     2.0482                 0.8181                 0.0187
Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
  1   6     0.06   0.00  -0.26     0.00   0.17   0.00     0.13   0.00   0.17
  2   6     0.07   0.00  -0.26     0.13   0.13   0.17     0.14  -0.01   0.22
  3   6     0.11   0.00  -0.15     0.13   0.07   0.18     0.16  -0.01   0.27
  4   6     0.15   0.00  -0.06     0.00   0.03   0.00     0.14   0.00   0.20
  5   6     0.11   0.00  -0.15    -0.13   0.07  -0.18     0.17   0.01   0.27
  6   6     0.07   0.00  -0.26    -0.13   0.13  -0.17     0.14   0.01   0.22
  7   1     0.09   0.00  -0.21     0.00   0.19   0.00     0.00   0.00  -0.06
  8   1     0.05   0.00  -0.30     0.23   0.16   0.30     0.14  -0.01   0.21
  9   1     0.13   0.00  -0.11     0.24   0.04   0.33     0.16   0.00   0.27
 10  17     0.28   0.00   0.25     0.00  -0.04   0.00     0.00   0.00  -0.16
 11   1     0.13   0.00  -0.11    -0.24   0.04  -0.33     0.16   0.00   0.27
 12   1     0.05   0.00  -0.30    -0.23   0.16  -0.30     0.14   0.01   0.21
 13  17    -0.49   0.00   0.17     0.00  -0.18   0.00    -0.32   0.00  -0.32
                   31                     32                     33
                    A                      A                      A
Frequencies --  3208.5029              3209.2965              3220.1871
Red. masses --     1.0935                 1.0954                 1.0956
Frc consts  --     6.6327                 6.6474                 6.6938
IR Inten    --     0.0967                 1.3255                 6.8401
Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
  1   6    -0.03   0.00   0.02     0.00   0.00   0.00    -0.07   0.00   0.04
  2   6     0.01  -0.02  -0.01    -0.02   0.03   0.01    -0.01   0.03   0.00
  3   6    -0.03  -0.05   0.01     0.03   0.04  -0.01     0.01   0.01   0.00
  4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
  5   6    -0.03   0.05   0.01    -0.03   0.04   0.01     0.01  -0.01   0.00
  6   6     0.01   0.02  -0.01     0.02   0.03  -0.01    -0.01  -0.03   0.00
  7   1     0.34   0.00  -0.19     0.00   0.00   0.00     0.76   0.00  -0.41
  8   1    -0.12   0.21   0.05     0.18  -0.34  -0.07     0.14  -0.27  -0.06
  9   1     0.29   0.52  -0.12    -0.28  -0.50   0.11    -0.07  -0.13   0.03
 10  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
 11   1     0.28  -0.51  -0.12     0.28  -0.51  -0.11    -0.07   0.13   0.03
 12   1    -0.11  -0.20   0.05    -0.19  -0.34   0.07     0.14   0.27  -0.06
 13  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

-------------------
- Thermochemistry -
-------------------
Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
Atom  1 has atomic number  6 and mass  12.00000
Atom  2 has atomic number  6 and mass  12.00000
Atom 13 has atomic number 17 and mass  34.96885
Molecular mass:   146.97683 amu.
Principal axes and moments of inertia in atomic units:
                          1         2         3
    EIGENVALUES --   621.711322597.891062620.41387
          X            0.99993   0.00000  -0.01211
          Y            0.00000   1.00000  -0.00020
          Z            0.01211   0.00020   0.99993
This molecule is an asymmetric top.
Rotational symmetry number  1.
Warning -- assumption of classical behavior for rotation
          may cause significant error
Rotational temperatures (Kelvin)      0.13932     0.03334     0.03305
Rotational constants (GHZ):           2.90286     0.69469     0.68872
Zero-point vibrational energy     239538.5 (Joules/Mol)
                                  57.25107 (Kcal/Mol)
Warning -- explicit consideration of   9 degrees of freedom as
          vibrations may cause significant error
Vibrational temperatures:     79.37   104.78   198.11   316.19   433.23
         (Kelvin)            579.00   598.41   670.87   884.75  1001.14
                            1021.11  1123.39  1188.72  1335.78  1418.80
                            1425.27  1450.92  1475.74  1573.30  1576.04
                            1702.51  1726.89  1890.42  1948.65  2130.25
                            2142.13  2250.51  2315.74  4593.02  4597.71
                            4616.31  4617.46  4633.13

Zero-point correction=                           0.091235 (Hartree/Particle)
Thermal correction to Energy=                    0.098993
Thermal correction to Enthalpy=                  0.099937
Thermal correction to Gibbs Free Energy=         0.056309
Sum of electronic and zero-point Energies=          -1152.025536
Sum of electronic and thermal Energies=             -1152.017779
Sum of electronic and thermal Enthalpies=           -1152.016835
Sum of electronic and thermal Free Energies=        -1152.060463

                    E (Thermal)             CV                S
                     KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
Total                   62.119             26.952             91.823
Electronic               0.000              0.000              1.377
Translational            0.889              2.981             40.866
Rotational               0.889              2.981             29.827
Vibrational             60.342             20.991             19.753
Vibration  1             0.596              1.976              4.623
Vibration  2             0.599              1.967              4.075
Vibration  3             0.614              1.916              2.836
Vibration  4             0.647              1.811              1.961
Vibration  5             0.693              1.672              1.411
Vibration  6             0.768              1.465              0.954
Vibration  7             0.779              1.436              0.906
Vibration  8             0.824              1.325              0.748
Vibration  9             0.974              1.000              0.425
                      Q            Log10(Q)             Ln(Q)
Total Bot       0.125789D-25        -25.900357        -59.637776
Total V=0       0.116124D+17         16.064923         36.990851
Vib (Bot)       0.121941D-39        -39.913852        -91.905040
Vib (Bot)  1    0.374552D+01          0.573512          1.320560
Vib (Bot)  2    0.283089D+01          0.451922          1.040590
Vib (Bot)  3    0.147766D+01          0.169573          0.390456
Vib (Bot)  4    0.900154D+00         -0.045683         -0.105190
Vib (Bot)  5    0.631193D+00         -0.199838         -0.460144
Vib (Bot)  6    0.442116D+00         -0.354463         -0.816182
Vib (Bot)  7    0.423491D+00         -0.373156         -0.859222
Vib (Bot)  8    0.362877D+00         -0.440241         -1.013691
Vib (Bot)  9    0.239087D+00         -0.621444         -1.430927
Vib (V=0)       0.112571D+03          2.051428          4.723587
Vib (V=0)  1    0.427875D+01          0.631316          1.453660
Vib (V=0)  2    0.337470D+01          0.528235          1.216307
Vib (V=0)  3    0.205996D+01          0.313858          0.722685
Vib (V=0)  4    0.152970D+01          0.184606          0.425070
Vib (V=0)  5    0.130524D+01          0.115689          0.266383
Vib (V=0)  6    0.116743D+01          0.067232          0.154807
Vib (V=0)  7    0.115524D+01          0.062674          0.144312
Vib (V=0)  8    0.111780D+01          0.048365          0.111365
Vib (V=0)  9    0.105422D+01          0.022932          0.052804
Electronic      0.200000D+01          0.301030          0.693147
Translational   0.700372D+08          7.845328         18.064536
Rotational      0.736438D+06          5.867136         13.509580

                                                     chlorobz/cl complex basis
                                                            IR Spectrum

  33333                                                             1 1 11    1 1   11 11 11
  22211                                                             6 5 44    3 3   21 00 0099 9   8 7 76  6     4 44   3  2  1
  20099                                                             1 6 88    5 1   08 99 2098 2   2 8 19  1     6 10   0  2  3 75
  09962                                                             0 4 91    4 4   03 54 6816 8   6 1 06  5     6 62   1  0  8 35

  XXXXX                                                             X X XX    X X   XX XX XXXX X   X X XX  X     X X    X  X    XX
                                                                    X   X              X    X        X             X
                                                                    X   X              X             X
                                                                    X   X              X             X
                                                                    X   X              X             X
                                                                    X                  X             X
                                                                    X                  X
                                                                    X                  X
                                                                    X                  X
                                                                    X                  X
                                                                    X
                                                                    X
                                                                    X
                                                                    X
                                                                    X
                                                                    X
                                                                    X
                                                                    X
                                                                    X
                                                                    X

***** Axes restored to original set *****
-------------------------------------------------------------------
Center     Atomic                   Forces (Hartrees/Bohr)
Number     Number              X              Y              Z
-------------------------------------------------------------------
   1          6          -0.000023985    0.000196130    0.000000048
   2          6           0.000221899    0.000014148    0.000079947
  13         17          -0.000016936   -0.000125855   -0.000007891
-------------------------------------------------------------------
Cartesian Forces:  Max     0.000316775 RMS     0.000090617

Output text.

<comment class="example.output" id="l716">
<module cmlx:templateRef="l716"> (Enter /usr/local/Gaussian/g03/l716.exe) Dipole = 8.10731309D-01 1.24950664D-04 1.05916263D+00 Polarizability= 1.80172759D+02 9.64366159D-02 8.96067492D+01 1.42853847D+01 2.32604318D-02 8.23087172D+01
  <module cmlx:lineCount="50" cmlx:templateRef="l716.forcematrix">
    <module cmlx:lineCount="2" cmlx:templateRef="lowfreq">
      <array dataType="xsd:double" size="9" dictRef="g:1716.lowfreq" cmlx:templateRef="lowfreq">0.0018 0.0024 0.0026 6.3218 7.5564 17.5412 55.1764 72.8335 137.6925</array>
    </module>
    <module cmlx:lineCount="3" cmlx:templateRef="l716.diagvib">
      <array dataType="xsd:double" size="3" dictRef="cc:diagvib" cmlx:templateRef="diagvib">26.5910881 4.6882388 9.8373439</array> Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
    </module> activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.1630 72.8261 137.6920 Red. masses -- 18.1478 5.0229 13.6980 Frc consts -- 0.0325 0.0157 0.1530 IR Inten -- 2.0482 0.8181 0.0187 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.26 0.00 0.17 0.00 0.13 0.00 0.17 2 6 0.07 0.00 -0.26 0.13 0.13 0.17 0.14 -0.01 0.22 3 6 0.11 0.00 -0.15 0.13 0.07 0.18 0.16 -0.01 0.27 4 6 0.15 0.00 -0.06 0.00 0.03 0.00 0.14 0.00 0.20 5 6 0.11 0.00 -0.15 -0.13 0.07 -0.18 0.17 0.01 0.27 6 6 0.07 0.00 -0.26 -0.13 0.13 -0.17 0.14 0.01 0.22 7 1 0.09 0.00 -0.21 0.00 0.19 0.00 0.00 0.00 -0.06 8 1 0.05 0.00 -0.30 0.23 0.16 0.30 0.14 -0.01 0.21 9 1 0.13 0.00 -0.11 0.24 0.04 0.33 0.16 0.00 0.27 10 17 0.28 0.00 0.25 0.00 -0.04 0.00 0.00 0.00 -0.16 11 1 0.13 0.00 -0.11 -0.24 0.04 -0.33 0.16 0.00 0.27 12 1 0.05 0.00 -0.30 -0.23 0.16 -0.30 0.14 0.01 0.21 13 17 -0.49 0.00 0.17 0.00 -0.18 0.00 -0.32 0.00 -0.32 31 32 33 A A A Frequencies -- 3208.5029 3209.2965 3220.1871 Red. masses -- 1.0935 1.0954 1.0956 Frc consts -- 6.6327 6.6474 6.6938 IR Inten -- 0.0967 1.3255 6.8401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.00 0.00 0.00 -0.07 0.00 0.04 2 6 0.01 -0.02 -0.01 -0.02 0.03 0.01 -0.01 0.03 0.00 3 6 -0.03 -0.05 0.01 0.03 0.04 -0.01 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.05 0.01 -0.03 0.04 0.01 0.01 -0.01 0.00 6 6 0.01 0.02 -0.01 0.02 0.03 -0.01 -0.01 -0.03 0.00 7 1 0.34 0.00 -0.19 0.00 0.00 0.00 0.76 0.00 -0.41 8 1 -0.12 0.21 0.05 0.18 -0.34 -0.07 0.14 -0.27 -0.06 9 1 0.29 0.52 -0.12 -0.28 -0.50 0.11 -0.07 -0.13 0.03 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.28 -0.51 -0.12 0.28 -0.51 -0.11 -0.07 0.13 0.03 12 1 -0.11 -0.20 0.05 -0.19 -0.34 0.07 0.14 0.27 -0.06 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
  </module>
  <module cmlx:lineCount="32" cmlx:templateRef="l716.thermochemistry">
    <scalar dataType="xsd:double" dictRef="cc:temp">298.15</scalar>
    <scalar dataType="xsd:double" dictRef="cc:press">1.0</scalar>
    <list cmlx:lineCount="3" cmlx:templateRef="mass">
      <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 13</array>
      <array dataType="xsd:integer" dictRef="x:elementType" size="3">6 6 17</array>
      <array dataType="xsd:double" dictRef="cc:atomicmass" size="3">12.0 12.0 34.96885</array>
    </list>
    <scalar dataType="xsd:double" dictRef="cc:molmass" cmlx:templateRef="molmass">146.97683</scalar>
    <matrix rows="3" columns="3" dataType="xsd:double" dictRef="cc:moi.eigenvectors">0.99993 0.0 -0.01211 0.0 1.0 -2.0E-4 0.01211 2.0E-4 0.99993</matrix>
    <array dataType="xsd:double" size="3" dictRef="cc:moi" cmlx:templateRef="eigen">621.71132 2597.89106 2620.41387</array>
    <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar> Warning -- assumption of classical behavior for rotation may cause significant error
    <array dataType="xsd:double" size="3" dictRef="cc:rottemp" cmlx:templateRef="rottemp">0.13932 0.03334 0.03305</array>
    <array dataType="xsd:double" size="3" dictRef="cc:rotconst" cmlx:templateRef="rotconst">2.90286 0.69469 0.68872</array>
    <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">239538.5</scalar> Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error
    <array dataType="xsd:double" size="10" dictRef="cc:vibtemp">79.37 104.78 198.11 316.19 433.23 579.0 598.41 670.87 884.75 1001.14</array>
  </module>
  <module cmlx:lineCount="9" cmlx:templateRef="l716.zeropoint">
    <scalar dataType="xsd:string" dictRef="cc:zpe.correction">0.091235</scalar>
    <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrener">0.098993</scalar>
    <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrenthalpy">0.099937</scalar>
    <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrgfe">0.056309</scalar>
    <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectzpe">-1152.025536</scalar>
    <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermal">-1152.017779</scalar>
    <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermal">-1152.016835</scalar>
    <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalfe">-1152.060463</scalar>
  </module>
  <module cmlx:lineCount="43" cmlx:templateRef="l716.thermoprops">
    <list cmlx:templateRef="total">
      <scalar dataType="xsd:double" dictRef="cc:ethermo.total">62.119</scalar>
      <scalar dataType="xsd:double" dictRef="cc:cv.total">26.952</scalar>
      <scalar dataType="xsd:double" dictRef="cc:s.total">91.823</scalar>
    </list>
    <list cmlx:templateRef="elect">
      <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.0</scalar>
      <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.0</scalar>
      <scalar dataType="xsd:double" dictRef="cc:s.elect">1.377</scalar>
    </list>
    <list cmlx:templateRef="trans">
      <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
      <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
      <scalar dataType="xsd:double" dictRef="cc:s.trans">40.866</scalar>
    </list>
    <list cmlx:templateRef="rot">
      <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
      <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
      <scalar dataType="xsd:double" dictRef="cc:s.rot">29.827</scalar>
    </list>
    <list cmlx:templateRef="vib">
      <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">60.342</scalar>
      <scalar dataType="xsd:double" dictRef="cc:cv.vib">20.991</scalar>
      <scalar dataType="xsd:double" dictRef="cc:s.vob">19.753</scalar>
    </list>
    <list cmlx:templateRef="vibn">
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">4.623</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">4.075</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.916</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">2.836</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.811</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">1.961</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.693</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.672</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">1.411</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.465</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">0.954</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.779</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.436</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">0.906</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.824</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.325</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">0.748</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.974</scalar>
        <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.0</scalar>
        <scalar dataType="xsd:double" dictRef="cc:s.vob">0.425</scalar>
      </list>
    </list>
    <list cmlx:templateRef="totalbot">
      <scalar dataType="xsd:double" dictRef="cc:q.total">1.25789E-26</scalar>
      <scalar dataType="xsd:double" dictRef="cc:logq.total">-25.900357</scalar>
      <scalar dataType="xsd:double" dictRef="cc:lnq.total">-59.637776</scalar>
    </list>
    <list cmlx:templateRef="totalv0">
      <scalar dataType="xsd:double" dictRef="cc:q.v0">1.16124E16</scalar>
      <scalar dataType="xsd:double" dictRef="cc:logq.v0">16.064923</scalar>
      <scalar dataType="xsd:double" dictRef="cc:lnq.v0">36.990851</scalar>
    </list>
    <list cmlx:templateRef="vibbot">
      <scalar dataType="xsd:double" dictRef="cc:q.vibbot">1.21941E-40</scalar>
      <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-39.913852</scalar>
      <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-91.90504</scalar>
    </list>
    <list cmlx:templateRef="vibbot">
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">3.74552</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.573512</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.32056</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">2.83089</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.451922</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.04059</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">1.47766</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.169573</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.390456</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.900154</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.045683</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.10519</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.631193</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.199838</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.460144</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.442116</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.354463</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.816182</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.423491</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.373156</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.859222</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.362877</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.440241</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.013691</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.239087</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.621444</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.430927</scalar>
      </list>
    </list>
    <list cmlx:templateRef="vibv0">
      <scalar dataType="xsd:double" dictRef="cc:q.vibv0">112.571</scalar>
      <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">2.051428</scalar>
      <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">4.723587</scalar>
    </list>
    <list cmlx:templateRef="vibv0">
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">4.27875</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.631316</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.45366</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">3.3747</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.528235</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.216307</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">2.05996</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.313858</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.722685</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.5297</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.184606</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.42507</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.30524</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.115689</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.266383</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.16743</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.067232</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.154807</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.15524</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.062674</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.144312</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.1178</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.048365</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.111365</scalar>
      </list>
      <list>
        <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">1.05422</scalar>
        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.022932</scalar>
        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.052804</scalar>
      </list>
    </list>
    <list cmlx:templateRef="elect">
      <scalar dataType="xsd:double" dictRef="cc:q.elect">2.0</scalar>
      <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.30103</scalar>
      <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.693147</scalar>
    </list>
    <list cmlx:templateRef="trans">
      <scalar dataType="xsd:double" dictRef="cc:q.trans">7.00372E7</scalar>
      <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.845328</scalar>
      <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.064536</scalar>
    </list>
    <list cmlx:templateRef="rot">
      <scalar dataType="xsd:double" dictRef="cc:q.rot">736438.0</scalar>
      <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.867136</scalar>
      <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.50958</scalar>
    </list>
  </module>
  <module cmlx:lineCount="28" cmlx:templateRef="l716.irspectrum">
    <scalar dataType="xsd:string" dictRef="g:irspectrum" cmlx:templateRef="discard">chlorobz/cl complex basis</scalar>
  </module>
  <list cmlx:templateRef="l716">
    <scalar dataType="xsd:string" dictRef="g:l716" />
    <scalar dataType="xsd:string" dictRef="g:l716">***** Axes restored to original set *****</scalar>
  </list>
  <module cmlx:lineCount="9" cmlx:templateRef="l716.forces">
    <list cmlx:lineCount="3" cmlx:templateRef="force">
      <array dataType="xsd:integer" dictRef="x:serial" size="3">1 2 13</array>
      <array dataType="xsd:integer" dictRef="x:elementType" size="3">6 6 17</array>
      <list>
        <array dataType="xsd:double" size="3" dictRef="cc:force">-2.3985E-5 1.9613E-4 4.8E-8</array>
        <array dataType="xsd:double" size="3" dictRef="cc:force">2.21899E-4 1.4148E-5 7.9947E-5</array>
        <array dataType="xsd:double" size="3" dictRef="cc:force">-1.6936E-5 -1.25855E-4 -7.891E-6</array>
      </list>
    </list>
    <list cmlx:templateRef="cartesianforce">
      <scalar dataType="xsd:double" dictRef="cc:maxforce">3.16775E-4</scalar>
      <scalar dataType="xsd:double" dictRef="cc:rmsforce">9.0617E-5</scalar>
    </list>
  </module>
</module>
 </comment>

Template definition.

<templateList>  <xi:include href="l716/l716.dipole.xml" />  <xi:include href="l716/l716.polarizability.xml" />  <xi:include href="l716/l716.secondderiv.xml" />  <xi:include href="l716/l716.forceconstants.xml" />  <xi:include href="l716/l716.forcematrix.xml" />  <xi:include href="l716/l716.forces.xml" />  <xi:include href="l716/l716.zeropoint.xml" />  <xi:include href="l716/l716.freq.chunk.xml" />  <xi:include href="l716/thermochemistry/l716.thermochemistry.xml" />  <xi:include href="l716/thermochemistry/l716.thermoprops.xml" />  <xi:include href="l716/l716.irspectrum.xml" />
  </templateList>
<record repeat="*" id="l716">{X,g:l716}</record>