opt
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
GRRM log |
id |
opt |
pattern |
OPTOPTOPT.* |
endPattern |
=====.* |
xml:base |
opt.xml |
Input
OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO
# ITR. 0
C 0.000000000000 0.000000000000 0.000000000000
O 1.200000000000 0.000000000000 0.000000000000
H -0.500000000000 1.000000000000 0.000000000000
H -0.500000000000 -1.000000000000 0.000000000000
Item Value Threshold
ENERGY -114.411340148425 ( 0.000000000000 : 0.000000000000)
Spin(**2) 0.000000000000
LAMDA -0.044086028537
TRUST RADII 0.100000000000
STEP RADII 0.099999772863
Maximum Force 0.060160801264 0.000060000000
RMS Force 0.027342505434 0.000040000000
Maximum Displacement 0.041995124706 0.000300000000
RMS Displacement 0.028867447891 0.000200000000
NORMAL MODE EIGENVALUE : N_MODE = 6
0.127182496 0.172800300 0.222172473 0.382188000 0.873986295
1.804155953
# ITR. 1
C 0.041995124706 -0.000000000000 0.000000000000
O 1.240611085149 -0.000000000000 0.000000000000
H -0.541303104928 0.960155233197 0.000000000000
H -0.541303104928 -0.960155233197 0.000000000000
Item Value Threshold
ENERGY -114.415281650643 ( 0.000000000000 : 0.000000000000)
Spin(**2) 0.000000000000
LAMDA -0.000438194998
TRUST RADII 0.299999318587
STEP RADII 0.030670409747
Maximum Force 0.014223663897 0.000060000000
RMS Force 0.005975118658 0.000040000000
Maximum Displacement 0.015360034330 0.000300000000
RMS Displacement 0.008853784662 0.000200000000
NORMAL MODE EIGENVALUE : N_MODE = 6
0.129460642 0.172928531 0.222530463 0.389774177 0.873454815
1.815713072
# ITR. 2
C 0.052372084277 -0.000000000000 -0.000000000000
O 1.251877081287 -0.000000000000 -0.000000000000
H -0.552124582782 0.944795198867 0.000000000000
H -0.552124582782 -0.944795198867 -0.000000000000
Item Value Threshold
ENERGY -114.415497750428 ( 0.000000000000 : 0.000000000000)
Spin(**2) 0.000000000000
LAMDA -0.000000942648
TRUST RADII 0.092011229241
STEP RADII 0.000763328126
Maximum Force 0.001085693332 0.000060000000
RMS Force 0.000579095912 0.000040000000
Maximum Displacement 0.000460488138 0.000300000000
RMS Displacement 0.000220353850 0.000200000000
NORMAL MODE EIGENVALUE : N_MODE = 6
0.131638656 0.172870054 0.222531346 0.396090889 0.872938732
1.819986160
# ITR. 3
C 0.051911596139 -0.000000000000 0.000000000000
O 1.251598064141 0.000000000000 -0.000000000000
H -0.551754830140 0.944696873126 -0.000000000000
H -0.551754830140 -0.944696873126 -0.000000000000
Item Value Threshold
ENERGY -114.415498155971 ( 0.000000000000 : 0.000000000000)
Spin(**2) 0.000000000000
LAMDA -0.000000317202
TRUST RADII 0.010000000000
STEP RADII 0.000010525342
Maximum Force 0.000038304881 0.000060000000
RMS Force 0.000015729923 0.000040000000
Maximum Displacement 0.000007220466 0.000469913999
RMS Displacement 0.000003038404 0.000313276000
NORMAL MODE EIGENVALUE : N_MODE = 6
0.132095091 0.172870422 0.222531963 0.394282898 0.872956860
1.851748547
=========================================================================
Output text
1<comment class="example.output" id="opt">
2 <module cmlx:templateRef="opt">
3 <module cmlx:templateRef="geometry.cycle">
4 <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">0</scalar>
5 <module cmlx:templateRef="molecule">
6 <molecule cmlx:templateRef="atom" id="molecule">
7 <atomArray>
8 <atom elementType="C" id="a1" x3="0.0000" y3="0.0000" z3="0.0000">
9 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
10 </atom>
11 <atom elementType="O" id="a2" x3="1.2000" y3="0.0000" z3="0.0000">
12 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
13 </atom>
14 <atom elementType="H" id="a3" x3="-0.5000" y3="1.0000" z3="0.0000">
15 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
16 </atom>
17 <atom elementType="H" id="a4" x3="-0.5000" y3="-1.0000" z3="0.0000">
18 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
19 </atom>
20 </atomArray>
21 <bondArray>
22 <bond atomRefs2="a1 a2" order="S" />
23 <bond atomRefs2="a1 a3" order="S" />
24 <bond atomRefs2="a1 a4" order="S" />
25 </bondArray>
26 <formula concise="CH2O">
27 <atomArray count="1 2 1" elementType="C H O" />
28 </formula>
29 <property dictRef="cml:molmass">
30 <scalar units="unit:dalton">28.0101</scalar>
31 </property>
32 </molecule>
33 </module>
34 <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-114.411340148425</scalar>
35 <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
36 <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
37 <array dataType="xsd:double" dictRef="g:value" size="4">0.060160801264 0.027342505434 0.041995124706 0.028867447891</array>
38 <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
39 <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="6">0.127182496 0.172800300 0.222172473 0.382188000 0.873986295 1.804155953</array>
40 </module>
41 <module cmlx:templateRef="geometry.cycle">
42 <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
43 <module cmlx:templateRef="molecule">
44 <molecule cmlx:templateRef="atom" id="molecule">
45 <atomArray>
46 <atom elementType="C" id="a1" x3="0.04199512" y3="-0.0000" z3="0.0000">
47 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
48 </atom>
49 <atom elementType="O" id="a2" x3="1.24061109" y3="-0.0000" z3="0.0000">
50 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
51 </atom>
52 <atom elementType="H" id="a3" x3="-0.5413031" y3="0.96015523" z3="0.0000">
53 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
54 </atom>
55 <atom elementType="H" id="a4" x3="-0.5413031" y3="-0.96015523" z3="0.0000">
56 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
57 </atom>
58 </atomArray>
59 <bondArray>
60 <bond atomRefs2="a1 a2" order="S" />
61 <bond atomRefs2="a1 a3" order="S" />
62 <bond atomRefs2="a1 a4" order="S" />
63 </bondArray>
64 <formula concise="CH2O">
65 <atomArray count="1 2 1" elementType="C H O" />
66 </formula>
67 <property dictRef="cml:molmass">
68 <scalar units="unit:dalton">28.0101</scalar>
69 </property>
70 </molecule>
71 </module>
72 <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-114.415281650643</scalar>
73 <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
74 <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
75 <array dataType="xsd:double" dictRef="g:value" size="4">0.014223663897 0.005975118658 0.015360034330 0.008853784662</array>
76 <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
77 <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="6">0.129460642 0.172928531 0.222530463 0.389774177 0.873454815 1.815713072</array>
78 </module>
79 <module cmlx:templateRef="geometry.cycle">
80 <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
81 <module cmlx:templateRef="molecule">
82 <molecule cmlx:templateRef="atom" id="molecule">
83 <atomArray>
84 <atom elementType="C" id="a1" x3="0.05237208" y3="-0.0000" z3="-0.0000">
85 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
86 </atom>
87 <atom elementType="O" id="a2" x3="1.25187708" y3="-0.0000" z3="-0.0000">
88 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
89 </atom>
90 <atom elementType="H" id="a3" x3="-0.55212458" y3="0.9447952" z3="0.0000">
91 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
92 </atom>
93 <atom elementType="H" id="a4" x3="-0.55212458" y3="-0.9447952" z3="-0.0000">
94 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
95 </atom>
96 </atomArray>
97 <bondArray>
98 <bond atomRefs2="a1 a2" order="S" />
99 <bond atomRefs2="a1 a3" order="S" />
100 <bond atomRefs2="a1 a4" order="S" />
101 </bondArray>
102 <formula concise="CH2O">
103 <atomArray count="1 2 1" elementType="C H O" />
104 </formula>
105 <property dictRef="cml:molmass">
106 <scalar units="unit:dalton">28.0101</scalar>
107 </property>
108 </molecule>
109 </module>
110 <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-114.415497750428</scalar>
111 <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
112 <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
113 <array dataType="xsd:double" dictRef="g:value" size="4">0.001085693332 0.000579095912 0.000460488138 0.000220353850</array>
114 <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
115 <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="6">0.131638656 0.172870054 0.222531346 0.396090889 0.872938732 1.819986160</array>
116 </module>
117 <module cmlx:templateRef="geometry.cycle">
118 <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
119 <module cmlx:templateRef="molecule">
120 <molecule cmlx:templateRef="atom" id="molecule">
121 <atomArray>
122 <atom elementType="C" id="a1" x3="0.0519116" y3="-0.0000" z3="0.0000">
123 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
124 </atom>
125 <atom elementType="O" id="a2" x3="1.25159806" y3="0.0000" z3="-0.0000">
126 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
127 </atom>
128 <atom elementType="H" id="a3" x3="-0.55175483" y3="0.94469687" z3="-0.0000">
129 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
130 </atom>
131 <atom elementType="H" id="a4" x3="-0.55175483" y3="-0.94469687" z3="-0.0000">
132 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
133 </atom>
134 </atomArray>
135 <bondArray>
136 <bond atomRefs2="a1 a2" order="S" />
137 <bond atomRefs2="a1 a3" order="S" />
138 <bond atomRefs2="a1 a4" order="S" />
139 </bondArray>
140 <formula concise="CH2O">
141 <atomArray count="1 2 1" elementType="C H O" />
142 </formula>
143 <property dictRef="cml:molmass">
144 <scalar units="unit:dalton">28.0101</scalar>
145 </property>
146 </molecule>
147 </module>
148 <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-114.415498155971</scalar>
149 <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
150 <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
151 <array dataType="xsd:double" dictRef="g:value" size="4">0.000038304881 0.000015729923 0.000007220466 0.000003038404</array>
152 <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000469913999 0.000313276000</array>
153 <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="6">0.132095091 0.172870422 0.222531963 0.394282898 0.872956860 1.851748547</array>
154 </module>
155 </module>
156 </comment>
Template definition
1<templateList> <template id="geometry.cycle" pattern="# ITR.*" endPattern="# ITR.*" endPattern2="==========.*" endPattern3="~" repeat="*"> <template id="iter" pattern=".*" endPattern=".*"> <record id="iter"># ITR.\s+{I,cc:cycleNumber}</record> <transform process="pullupSingleton" xpath="./cml:list" />
2 </template> <template id="molecule" pattern="[A-Za-z]{1,2}\s+.*" endPattern="\s+Item\s+Value\s+Threshold.*" repeat="*"> <record makeArray="true" repeat="*" id="atom">\s*{A,compchem:elementType}\s*{F,compchem:x3}\s*{F,compchem:y3}\s*{F,compchem:z3}\s*
3 </record> <transform process="createMolecule" xpath="./cml:list[@cmlx:templateRef='atom']/cml:array" id="molecule" /> <transform process="pullupSingleton" xpath="./cml:list" /> <record id="null" repeat="1" />
4 </template> <template id="energy" pattern="\s*ENERGY.*" endPattern=".*"> <record id="energy">\s+ENERGY\s+{F,cc:energy}\s+\(.*\)</record> <transform process="pullupSingleton" xpath="./cml:list" />
5 </template> <template id="spinsqr" pattern="\s*Spin\(\*\*2\).*" endPattern=".*"> <record id="spinsqr">\s*Spin\(\*\*2\)\s*{F,cc:s2}\s*</record> <transform process="pullupSingleton" xpath="./cml:list" />
6 </template> <template id="convergence" pattern="\s+Maximum\s+Force.*" endPattern="\s+RMS\s+Displacement.*" endOffset="1"> <record id="row" repeat="*" makeArray="true">\s*{X,g:item}\s+{F,g:value}{F,g:threshold}\s*
7 </record> <transform process="moveRelative" xpath="./cml:list/cml:array[@dictRef]" to="./ancestor::cml:module[@cmlx:templateRef='convergence']" /> <transform process="delete" xpath="(./cml:list[@cmlx:templateRef='row'])" /> <transform process="pullupSingleton" xpath="./cml:list" /> <transform process="setValue" xpath=".//cml:array[@dictRef='g:item']" value="$string(replace(replace(./text(), '^\||\|$', ''), '\s+', ' '))" />
8 </template> <template id="eigenvals" pattern="NORMAL MODE EIGENVALUE.*" offset="1" endPattern="~"> <record id="normal-mode-eigvals" makeArray="true" repeat="*">\s+{1_5F,cc:eigenval}</record> <transform process="pullupSingleton" xpath="./cml:list" />
9 </template> <transform process="pullup" xpath="./cml:module/cml:scalar" /> <transform process="pullup" xpath="./cml:module/cml:array" /> <transform process="delete" xpath="(//cml:list[@cmlx:templateRef='null'])" /> <transform process="delete" xpath=".//cml:module[count(*)=0]" /> <transform process="pullupSingleton" xpath="./cml:list" /> <transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:energy']" value="nonsi:hartree" />
10 </template>
11 </templateList>