l716.thermoprops¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l716.thermoprops |
| name | Thermochemistry properties |
| repeat | * |
| pattern | \s*E\s\(Thermal\).* |
| endPattern | \s* |
| endPattern2 | ~ |
| endOffset | 1 |
| xml:base | l716/thermochemistry/l716.thermoprops.xml |
Comment
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 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) 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) 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
Input
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 30.180 6.417 44.475
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 34.261
Rotational 0.889 2.981 10.138
Vibrational 28.402 0.455 0.076
Q Log10(Q) Ln(Q)
Total Bot 0.145771D-12 -12.836328 -29.556739
Total V=0 0.929180D+08 7.968100 18.347228
Vib (Bot) 0.157650D-20 -20.802307 -47.899081
Vib (V=0) 0.100490D+01 0.002122 0.004885
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.252295D+07 6.401908 14.740939
Rotational 0.366497D+02 1.564070 3.601404
Output text
<comment class="example.output" id="l716.thermoprops">
<module cmlx:templateRef="l716.thermoprops">
<list cmlx:templateRef="total">
<scalar dataType="xsd:double" dictRef="cc:ethermo.total">30.18</scalar>
<scalar dataType="xsd:double" dictRef="cc:cv.total">6.417</scalar>
<scalar dataType="xsd:double" dictRef="cc:s.total">44.475</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">0.0</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">34.261</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">10.138</scalar>
</list>
<list cmlx:templateRef="totalbot">
<scalar dataType="xsd:double" dictRef="cc:q.total">1.45771E-13</scalar>
<scalar dataType="xsd:double" dictRef="cc:logq.total">-12.836328</scalar>
<scalar dataType="xsd:double" dictRef="cc:lnq.total">-29.556739</scalar>
</list>
<list cmlx:templateRef="totalv0">
<scalar dataType="xsd:double" dictRef="cc:q.v0">9.2918E7</scalar>
<scalar dataType="xsd:double" dictRef="cc:logq.v0">7.9681</scalar>
<scalar dataType="xsd:double" dictRef="cc:lnq.v0">18.347228</scalar>
</list>
<list cmlx:templateRef="elect">
<scalar dataType="xsd:double" dictRef="cc:q.elect">1.0</scalar>
<scalar dataType="xsd:double" dictRef="cc:logq.elect">0.0</scalar>
<scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.0</scalar>
</list>
<list cmlx:templateRef="trans">
<scalar dataType="xsd:double" dictRef="cc:q.trans">2522950.0</scalar>
<scalar dataType="xsd:double" dictRef="cc:logq.trans">6.401908</scalar>
<scalar dataType="xsd:double" dictRef="cc:lnq.trans">14.740939</scalar>
</list>
<list cmlx:templateRef="rot">
<scalar dataType="xsd:double" dictRef="cc:q.rot">36.6497</scalar>
<scalar dataType="xsd:double" dictRef="cc:logq.rot">1.56407</scalar>
<scalar dataType="xsd:double" dictRef="cc:lnq.rot">3.601404</scalar>
</list>
</module>
</comment>
Template definition
<record repeat="2" id="xxx" />
<record id="total">\s*Total\s*{F,cc:ethermo.total}{F,cc:cv.total}{F,cc:s.total}</record>
<record id="elect">\s*Electronic\s*{F,cc:ethermo.elect}{F,cc:cv.elect}{F,cc:s.elect}</record>
<record id="trans">\s*Translational\s*{F,cc:ethermo.trans}{F,cc:cv.trans}{F,cc:s.trans}</record>
<record id="rot">\s*Rotational\s*{F,cc:ethermo.rot}{F,cc:cv.rot}{F,cc:s.rot}</record>
<record id="vib">\s*Vibrational\s*{F,cc:ethermo.vib}{F,cc:cv.vib}{F,cc:s.vob}</record>
<record id="vibn" repeat="*">\s*Vibration\s*{I,g:nvib}{F,cc:ethermo.vib}{F,cc:cv.vib}{F,cc:s.vob}</record>
<record />
<record id="totalbot">\s*Total\sBot\s*{E,cc:q.total}{F,cc:logq.total}{F,cc:lnq.total}</record>
<record id="totalv0">\s*Total\sV=0\s*{E,cc:q.v0}{F,cc:logq.v0}{F,cc:lnq.v0}</record>
<record id="vibbot">\s*Vib\s\(Bot\)\s*{E,cc:q.vibbot}{F,cc:logq.vibbot}{F,cc:lnq.vibbot}</record>
<record id="vibbot" repeat="*">\s*Vib \(Bot\){I,g:nvib}\s*{E,cc:q.vibbot}{F,cc:logq.vibbot}{F,cc:lnq.vibbot}</record>
<record id="vibv0">\s*Vib \(V=0\)\s*{E,cc:q.vibv0}{F,cc:logq.vibv0}{F,cc:lnq.vibv0}</record>
<record id="vibv0" repeat="*">\s*Vib \(V=0\){I,g:nvib}\s*{E,cc:q.vibv0}{F,cc:logq.vibv0}{F,cc:lnq.vibv0}</record>
<record id="elect">\s*Electronic\s*{E,cc:q.elect}{F,cc:logq.elect}{F,cc:lnq.elect}</record>
<record id="trans">\s*Translational\s*{E,cc:q.trans}{F,cc:logq.trans}{F,cc:lnq.trans}</record>
<record id="rot">\s*Rotational\s*{E,cc:q.rot}{F,cc:logq.rot}{F,cc:lnq.rot}</record>
<transform process="pullupSingleton" xpath="./cml:list" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />