input
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Orca log |
id |
input |
name |
Input file section |
pattern |
\s*=+\s*$\s+INPUT\sFILE\s*$\s*=+\s* |
endPattern |
.*\*\*\*\*END\sOF\sINPUT\*\*\*\*\s*$\s*=+\s* |
endOffset |
2 |
xml:base |
input.xml |
Comment
================================================================================
INPUT FILE
================================================================================
NAME = run.inp
| 1> %PAL NPROCS 1 END
| 2> ! HF def2-SVP TightSCF Opt
| 3>
| 4> %geom Constraints
| 5> { A 1 0 2 90.0 C}
| 6> end
| 7> end
| 8>
| 9> %basis basis SV
| 10> newGTO O "6-31G" end
| 11> end
| 12>
| 13> * xyzfile 0 1 h2o.xyz
| 14>
| 15>
| 16>
| 17>
| 18> ****END OF INPUT****
================================================================================
Input
================================================================================
INPUT FILE
================================================================================
NAME = ch2.inp
| 1> ! TZVPP TightSCF mrddci3
| 2> * xyz 0 3
| 3> C 0 0 0
| 4> H 0.7 0.5 0
| 5> H -0.7 0.5 0
| 6> *
| 7>
| 8> %CASSCF nel 2
| 9> norb 2
| 10> nevpt2 true
| 11> end
| 12>
| 13> $new_job
| 14> ! TZVPP TightSCF mrddci3
| 15> * xyz 0 1
| 16> C 0 0 0
| 17> H 0.7 0.5 0
| 18> H -0.7 0.5 0
| 19> *
| 20>
| 21> %CASSCF nel 2
| 22> norb 2
| 23> nevpt2 true
| 24> end
| 25>
| 26>
| 27>
| 28>
| 29> ****END OF INPUT****
================================================================================
Input
================================================================================
INPUT FILE
================================================================================
NAME = phen3.inp
| 1> ! OPBE opt def2-SV(P) def2-SVP/C TightSCF UNO
| 2>
| 3> %output
| 4> Print[ P_UNO_OccNum ] = 1
| 5> end
| 6>
| 7> * xyz 2 5
| 8> Fe -0.000094 -0.001538 0.015314 newgto "def2-TZVP" end
| 9> N -1.301044 0.998903 1.550485 newgto "def2-TZVP" end
| 10> N 1.302490 -1.000716 1.549739 newgto "def2-TZVP" end
| 11> N 0.877835 -1.039833 -1.732390 newgto "def2-TZVP" end
| 12> N 1.803903 1.327699 0.218253 newgto "def2-TZVP" end
| 13> N -1.805188 -1.328750 0.218929 newgto "def2-TZVP" end
| 14> N -0.878918 1.035806 -1.731790 newgto "def2-TZVP" end
| 15> C 2.460016 -0.340681 1.821585
| 16> C 2.730294 0.885483 1.110808
| 17> C -2.731299 -0.885256 1.111155 newgto "def2-TZVP" end
| 18> C -2.459525 0.340464 1.822082
| 19> C 0.463935 -0.550934 -2.934373
| 20> C -0.463690 0.548788 -2.934056
| 21> C 2.047074 2.465059 -0.433956
| 22> C 3.211011 3.231578 -0.247375
| 23> C 4.164130 2.791912 0.656265
| 24> C 3.941678 1.589394 1.369698
| 25> C 1.036911 -2.124723 2.215329
| 26> C 1.895435 -2.668035 3.186206
| 27> C 3.083317 -2.013737 3.467470
| 28> C 3.399856 -0.816922 2.781193
| 29> C -1.737566 2.058717 -1.726788
| 30> C -2.234269 2.657100 -2.895804
| 31> C -1.822954 2.170682 -4.126369
| 32> C -0.914116 1.087777 -4.174257
| 33> C 1.736446 -2.062746 -1.728012
| 34> C 2.234462 -2.659281 -2.897424
| 35> C 1.824624 -2.170848 -4.127684
| 36> C 0.915814 -1.087894 -4.174916
| 37> C -2.049804 -2.465681 -0.433491
| 38> C -1.034112 2.122536 2.216195
| 39> C -3.214997 -3.230418 -0.247505
| 40> C -4.167827 -2.789427 0.655794
| 41> C -3.943830 -1.587369 1.369496
| 42> C -1.892058 2.666935 3.186965
| 43> C -3.080905 2.014270 3.467939
| 44> C -3.398953 0.817967 2.781471
| 45> C 0.441990 -0.523293 -5.403715
| 46> C -0.438783 0.525214 -5.403400
| 47> C -4.872873 -1.070288 2.330471
| 48> C -4.608837 0.086400 3.014072
| 49> C 4.871150 1.073580 2.330935
| 50> C 4.608607 -0.083612 3.014264
| 51> H -1.285955 -2.794672 -1.148155
| 52> H -3.352130 -4.158501 -0.815074
| 53> H -5.089400 -3.361421 0.825026
| 54> H -5.802742 -1.622730 2.514855
| 55> H -5.324945 0.468973 3.752341
| 56> H -3.777935 2.414392 4.216304
| 57> H -1.615547 3.595972 3.699428
| 58> H -0.090529 2.626059 1.972774
| 59> H 2.196012 -2.613482 -5.060524
| 60> H 0.798347 -0.946694 -6.350950
| 61> H -0.793956 0.950214 -6.350365
| 62> H 2.937378 -3.498076 -2.821441
| 63> H 2.055069 -2.432675 -0.746963
| 64> H -2.193172 2.614891 -5.058925
| 65> H -2.937300 3.495753 -2.819270
| 66> H -2.057256 2.427150 -0.745533
| 67> H 0.093991 -2.629435 1.971734
| 68> H 1.620108 -3.597482 3.698555
| 69> H 3.780739 -2.412933 4.215961
| 70> H 5.325045 -0.465223 3.752708
| 71> H 5.800121 1.627401 2.515730
| 72> H 5.084749 3.365302 0.825979
| 73> H 3.346967 4.159951 -0.814756
| 74> H 1.283007 2.792984 -1.148873
| 75> *
| 76>
| 77>
| 78>
| 79> ****END OF INPUT****
================================================================================
Output text
1<comment class="example.output" id="input">
2 <module cmlx:templateRef="input">
3 <module cmlx:templateRef="job">
4 <molecule id="initial">
5 <atomArray>
6 <atom elementType="C" id="a1" x3="0.0000" y3="0.0000" z3="0.0000">
7 <scalar dataType="" dictRef="cc:basis" />
8 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
9 </atom>
10 <atom elementType="H" id="a2" x3="0.7000" y3="0.5000" z3="0.0000">
11 <scalar dataType="" dictRef="cc:basis" />
12 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
13 </atom>
14 <atom elementType="H" id="a3" x3="-0.7000" y3="0.5000" z3="0.0000">
15 <scalar dataType="" dictRef="cc:basis" />
16 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
17 </atom>
18 </atomArray>
19 <bondArray>
20 <bond atomRefs2="a1 a2" order="S" />
21 <bond atomRefs2="a1 a3" order="S" />
22 </bondArray>
23 <formula concise="C 1 H 2">
24 <atomArray count="1 2" elementType="C H" />
25 </formula>
26 <property dictRef="cml:molmass">
27 <scalar units="unit:dalton">12.0107</scalar>
28 </property>
29 </molecule>
30 <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
31 <scalar dataType="xsd:integer" dictRef="cc:multiplicity">3</scalar>
32 <array dataType="xsd:string" dictRef="cc:keywords" size="3">TZVPP TightSCF mrddci3</array>
33 <module cmlx:templateRef="block">
34 <scalar dataType="xsd:string" dictRef="o:type">CASSCF</scalar>
35 <scalar dataType="xsd:string" dictRef="o:parameters">nel 2</scalar>
36 <scalar dataType="xsd:string" dictRef="o:parameter">norb 2</scalar>
37 <scalar dataType="xsd:string" dictRef="o:parameter">nevpt2 true</scalar>
38 </module>
39 </module>
40 <module cmlx:templateRef="job">
41 <molecule id="initial">
42 <atomArray>
43 <atom elementType="C" id="a1" x3="0.0000" y3="0.0000" z3="0.0000">
44 <scalar dataType="" dictRef="cc:basis" />
45 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
46 </atom>
47 <atom elementType="H" id="a2" x3="0.7000" y3="0.5000" z3="0.0000">
48 <scalar dataType="" dictRef="cc:basis" />
49 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
50 </atom>
51 <atom elementType="H" id="a3" x3="-0.7000" y3="0.5000" z3="0.0000">
52 <scalar dataType="" dictRef="cc:basis" />
53 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
54 </atom>
55 </atomArray>
56 <bondArray>
57 <bond atomRefs2="a1 a2" order="S" />
58 <bond atomRefs2="a1 a3" order="S" />
59 </bondArray>
60 <formula concise="C 1 H 2">
61 <atomArray count="1 2" elementType="C H" />
62 </formula>
63 <property dictRef="cml:molmass">
64 <scalar units="unit:dalton">12.0107</scalar>
65 </property>
66 </molecule>
67 <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
68 <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
69 <array dataType="xsd:string" dictRef="cc:keywords" size="3">TZVPP TightSCF mrddci3</array>
70 <module cmlx:templateRef="block">
71 <scalar dataType="xsd:string" dictRef="o:type">CASSCF</scalar>
72 <scalar dataType="xsd:string" dictRef="o:parameters">nel 2</scalar>
73 <scalar dataType="xsd:string" dictRef="o:parameter">norb 2</scalar>
74 <scalar dataType="xsd:string" dictRef="o:parameter">nevpt2 true</scalar>
75 </module>
76 </module>
77 </module>
78 </comment>
Output text
1<comment class="example.output" id="input2">
2 <module cmlx:templateRef="input">
3 <module cmlx:templateRef="job">
4 <molecule id="initial">
5 <atomArray>
6 <atom elementType="Fe" id="a1" x3="-0.000094" y3="-0.001538" z3="0.015314">
7 <scalar dataType="xsd:string" dictRef="cc:basis">def2-TZVP</scalar>
8 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
9 </atom>
10 <atom elementType="N" id="a2" x3="-1.301044" y3="0.998903" z3="1.550485">
11 <scalar dataType="xsd:string" dictRef="cc:basis">def2-TZVP</scalar>
12 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
13 </atom>
14 <atom elementType="N" id="a3" x3="1.30249" y3="-1.000716" z3="1.549739">
15 <scalar dataType="xsd:string" dictRef="cc:basis">def2-TZVP</scalar>
16 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
17 </atom>
18 <atom elementType="N" id="a4" x3="0.877835" y3="-1.039833" z3="-1.73239">
19 <scalar dataType="xsd:string" dictRef="cc:basis">def2-TZVP</scalar>
20 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
21 </atom>
22 <atom elementType="N" id="a5" x3="1.803903" y3="1.327699" z3="0.218253">
23 <scalar dataType="xsd:string" dictRef="cc:basis">def2-TZVP</scalar>
24 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
25 </atom>
26 <atom elementType="N" id="a6" x3="-1.805188" y3="-1.32875" z3="0.218929">
27 <scalar dataType="xsd:string" dictRef="cc:basis">def2-TZVP</scalar>
28 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
29 </atom>
30 <atom elementType="N" id="a7" x3="-0.878918" y3="1.035806" z3="-1.73179">
31 <scalar dataType="xsd:string" dictRef="cc:basis">def2-TZVP</scalar>
32 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
33 </atom>
34 <atom elementType="C" id="a8" x3="2.460016" y3="-0.340681" z3="1.821585">
35 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
36 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
37 </atom>
38 <atom elementType="C" id="a9" x3="2.730294" y3="0.885483" z3="1.110808">
39 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
40 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
41 </atom>
42 <atom elementType="C" id="a10" x3="-2.731299" y3="-0.885256" z3="1.111155">
43 <scalar dataType="xsd:string" dictRef="cc:basis">def2-TZVP</scalar>
44 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
45 </atom>
46 <atom elementType="C" id="a11" x3="-2.459525" y3="0.340464" z3="1.822082">
47 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
48 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
49 </atom>
50 <atom elementType="C" id="a12" x3="0.463935" y3="-0.550934" z3="-2.934373">
51 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
52 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
53 </atom>
54 <atom elementType="C" id="a13" x3="-0.46369" y3="0.548788" z3="-2.934056">
55 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
56 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
57 </atom>
58 <atom elementType="C" id="a14" x3="2.047074" y3="2.465059" z3="-0.433956">
59 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
60 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
61 </atom>
62 <atom elementType="C" id="a15" x3="3.211011" y3="3.231578" z3="-0.247375">
63 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
64 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
65 </atom>
66 <atom elementType="C" id="a16" x3="4.16413" y3="2.791912" z3="0.656265">
67 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
68 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
69 </atom>
70 <atom elementType="C" id="a17" x3="3.941678" y3="1.589394" z3="1.369698">
71 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
72 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
73 </atom>
74 <atom elementType="C" id="a18" x3="1.036911" y3="-2.124723" z3="2.215329">
75 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
76 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
77 </atom>
78 <atom elementType="C" id="a19" x3="1.895435" y3="-2.668035" z3="3.186206">
79 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
80 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
81 </atom>
82 <atom elementType="C" id="a20" x3="3.083317" y3="-2.013737" z3="3.46747">
83 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
84 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
85 </atom>
86 <atom elementType="C" id="a21" x3="3.399856" y3="-0.816922" z3="2.781193">
87 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
88 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
89 </atom>
90 <atom elementType="C" id="a22" x3="-1.737566" y3="2.058717" z3="-1.726788">
91 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
92 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
93 </atom>
94 <atom elementType="C" id="a23" x3="-2.234269" y3="2.6571" z3="-2.895804">
95 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
96 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
97 </atom>
98 <atom elementType="C" id="a24" x3="-1.822954" y3="2.170682" z3="-4.126369">
99 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
100 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
101 </atom>
102 <atom elementType="C" id="a25" x3="-0.914116" y3="1.087777" z3="-4.174257">
103 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
104 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
105 </atom>
106 <atom elementType="C" id="a26" x3="1.736446" y3="-2.062746" z3="-1.728012">
107 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
108 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
109 </atom>
110 <atom elementType="C" id="a27" x3="2.234462" y3="-2.659281" z3="-2.897424">
111 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
112 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
113 </atom>
114 <atom elementType="C" id="a28" x3="1.824624" y3="-2.170848" z3="-4.127684">
115 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
116 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
117 </atom>
118 <atom elementType="C" id="a29" x3="0.915814" y3="-1.087894" z3="-4.174916">
119 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
120 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
121 </atom>
122 <atom elementType="C" id="a30" x3="-2.049804" y3="-2.465681" z3="-0.433491">
123 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
124 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
125 </atom>
126 <atom elementType="C" id="a31" x3="-1.034112" y3="2.122536" z3="2.216195">
127 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
128 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
129 </atom>
130 <atom elementType="C" id="a32" x3="-3.214997" y3="-3.230418" z3="-0.247505">
131 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
132 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
133 </atom>
134 <atom elementType="C" id="a33" x3="-4.167827" y3="-2.789427" z3="0.655794">
135 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
136 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
137 </atom>
138 <atom elementType="C" id="a34" x3="-3.94383" y3="-1.587369" z3="1.369496">
139 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
140 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
141 </atom>
142 <atom elementType="C" id="a35" x3="-1.892058" y3="2.666935" z3="3.186965">
143 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
144 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
145 </atom>
146 <atom elementType="C" id="a36" x3="-3.080905" y3="2.01427" z3="3.467939">
147 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
148 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
149 </atom>
150 <atom elementType="C" id="a37" x3="-3.398953" y3="0.817967" z3="2.781471">
151 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
152 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
153 </atom>
154 <atom elementType="C" id="a38" x3="0.44199" y3="-0.523293" z3="-5.403715">
155 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
156 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
157 </atom>
158 <atom elementType="C" id="a39" x3="-0.438783" y3="0.525214" z3="-5.4034">
159 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
160 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
161 </atom>
162 <atom elementType="C" id="a40" x3="-4.872873" y3="-1.070288" z3="2.330471">
163 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
164 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
165 </atom>
166 <atom elementType="C" id="a41" x3="-4.608837" y3="0.0864" z3="3.014072">
167 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
168 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
169 </atom>
170 <atom elementType="C" id="a42" x3="4.87115" y3="1.07358" z3="2.330935">
171 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
172 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
173 </atom>
174 <atom elementType="C" id="a43" x3="4.608607" y3="-0.083612" z3="3.014264">
175 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
176 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
177 </atom>
178 <atom elementType="H" id="a44" x3="-1.285955" y3="-2.794672" z3="-1.148155">
179 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
180 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
181 </atom>
182 <atom elementType="H" id="a45" x3="-3.35213" y3="-4.158501" z3="-0.815074">
183 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
184 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
185 </atom>
186 <atom elementType="H" id="a46" x3="-5.0894" y3="-3.361421" z3="0.825026">
187 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
188 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
189 </atom>
190 <atom elementType="H" id="a47" x3="-5.802742" y3="-1.62273" z3="2.514855">
191 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
192 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
193 </atom>
194 <atom elementType="H" id="a48" x3="-5.324945" y3="0.468973" z3="3.752341">
195 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
196 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
197 </atom>
198 <atom elementType="H" id="a49" x3="-3.777935" y3="2.414392" z3="4.216304">
199 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
200 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
201 </atom>
202 <atom elementType="H" id="a50" x3="-1.615547" y3="3.595972" z3="3.699428">
203 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
204 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
205 </atom>
206 <atom elementType="H" id="a51" x3="-0.090529" y3="2.626059" z3="1.972774">
207 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
208 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
209 </atom>
210 <atom elementType="H" id="a52" x3="2.196012" y3="-2.613482" z3="-5.060524">
211 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
212 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
213 </atom>
214 <atom elementType="H" id="a53" x3="0.798347" y3="-0.946694" z3="-6.35095">
215 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
216 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
217 </atom>
218 <atom elementType="H" id="a54" x3="-0.793956" y3="0.950214" z3="-6.350365">
219 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
220 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
221 </atom>
222 <atom elementType="H" id="a55" x3="2.937378" y3="-3.498076" z3="-2.821441">
223 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
224 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
225 </atom>
226 <atom elementType="H" id="a56" x3="2.055069" y3="-2.432675" z3="-0.746963">
227 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
228 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
229 </atom>
230 <atom elementType="H" id="a57" x3="-2.193172" y3="2.614891" z3="-5.058925">
231 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
232 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
233 </atom>
234 <atom elementType="H" id="a58" x3="-2.9373" y3="3.495753" z3="-2.81927">
235 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
236 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
237 </atom>
238 <atom elementType="H" id="a59" x3="-2.057256" y3="2.42715" z3="-0.745533">
239 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
240 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
241 </atom>
242 <atom elementType="H" id="a60" x3="0.093991" y3="-2.629435" z3="1.971734">
243 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
244 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
245 </atom>
246 <atom elementType="H" id="a61" x3="1.620108" y3="-3.597482" z3="3.698555">
247 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
248 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
249 </atom>
250 <atom elementType="H" id="a62" x3="3.780739" y3="-2.412933" z3="4.215961">
251 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
252 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
253 </atom>
254 <atom elementType="H" id="a63" x3="5.325045" y3="-0.465223" z3="3.752708">
255 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
256 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
257 </atom>
258 <atom elementType="H" id="a64" x3="5.800121" y3="1.627401" z3="2.51573">
259 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
260 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
261 </atom>
262 <atom elementType="H" id="a65" x3="5.084749" y3="3.365302" z3="0.825979">
263 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
264 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
265 </atom>
266 <atom elementType="H" id="a66" x3="3.346967" y3="4.159951" z3="-0.814756">
267 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
268 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
269 </atom>
270 <atom elementType="H" id="a67" x3="1.283007" y3="2.792984" z3="-1.148873">
271 <scalar dataType="xsd:string" dictRef="cc:basis">N/A</scalar>
272 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
273 </atom>
274 </atomArray>
275 <bondArray>
276 <bond atomRefs2="a2 a11" order="S" />
277 <bond atomRefs2="a2 a31" order="S" />
278 <bond atomRefs2="a3 a8" order="S" />
279 <bond atomRefs2="a3 a18" order="S" />
280 <bond atomRefs2="a4 a12" order="S" />
281 <bond atomRefs2="a4 a26" order="S" />
282 <bond atomRefs2="a5 a9" order="S" />
283 <bond atomRefs2="a5 a14" order="S" />
284 <bond atomRefs2="a6 a10" order="S" />
285 <bond atomRefs2="a6 a30" order="S" />
286 <bond atomRefs2="a7 a13" order="S" />
287 <bond atomRefs2="a7 a22" order="S" />
288 <bond atomRefs2="a8 a9" order="S" />
289 <bond atomRefs2="a8 a21" order="S" />
290 <bond atomRefs2="a9 a17" order="S" />
291 <bond atomRefs2="a10 a11" order="S" />
292 <bond atomRefs2="a10 a34" order="S" />
293 <bond atomRefs2="a11 a37" order="S" />
294 <bond atomRefs2="a12 a13" order="S" />
295 <bond atomRefs2="a12 a29" order="S" />
296 <bond atomRefs2="a13 a25" order="S" />
297 <bond atomRefs2="a14 a15" order="S" />
298 <bond atomRefs2="a14 a67" order="S" />
299 <bond atomRefs2="a15 a16" order="S" />
300 <bond atomRefs2="a15 a66" order="S" />
301 <bond atomRefs2="a16 a17" order="S" />
302 <bond atomRefs2="a16 a65" order="S" />
303 <bond atomRefs2="a17 a42" order="S" />
304 <bond atomRefs2="a18 a19" order="S" />
305 <bond atomRefs2="a18 a60" order="S" />
306 <bond atomRefs2="a19 a20" order="S" />
307 <bond atomRefs2="a19 a61" order="S" />
308 <bond atomRefs2="a20 a21" order="S" />
309 <bond atomRefs2="a20 a62" order="S" />
310 <bond atomRefs2="a21 a43" order="S" />
311 <bond atomRefs2="a22 a23" order="S" />
312 <bond atomRefs2="a22 a59" order="S" />
313 <bond atomRefs2="a23 a24" order="S" />
314 <bond atomRefs2="a23 a58" order="S" />
315 <bond atomRefs2="a24 a25" order="S" />
316 <bond atomRefs2="a24 a57" order="S" />
317 <bond atomRefs2="a25 a39" order="S" />
318 <bond atomRefs2="a26 a27" order="S" />
319 <bond atomRefs2="a26 a56" order="S" />
320 <bond atomRefs2="a27 a28" order="S" />
321 <bond atomRefs2="a27 a55" order="S" />
322 <bond atomRefs2="a28 a29" order="S" />
323 <bond atomRefs2="a28 a52" order="S" />
324 <bond atomRefs2="a29 a38" order="S" />
325 <bond atomRefs2="a30 a32" order="S" />
326 <bond atomRefs2="a30 a44" order="S" />
327 <bond atomRefs2="a31 a35" order="S" />
328 <bond atomRefs2="a31 a51" order="S" />
329 <bond atomRefs2="a32 a33" order="S" />
330 <bond atomRefs2="a32 a45" order="S" />
331 <bond atomRefs2="a33 a34" order="S" />
332 <bond atomRefs2="a33 a46" order="S" />
333 <bond atomRefs2="a34 a40" order="S" />
334 <bond atomRefs2="a35 a36" order="S" />
335 <bond atomRefs2="a35 a50" order="S" />
336 <bond atomRefs2="a36 a37" order="S" />
337 <bond atomRefs2="a36 a49" order="S" />
338 <bond atomRefs2="a37 a41" order="S" />
339 <bond atomRefs2="a38 a39" order="S" />
340 <bond atomRefs2="a38 a53" order="S" />
341 <bond atomRefs2="a39 a54" order="S" />
342 <bond atomRefs2="a40 a41" order="S" />
343 <bond atomRefs2="a40 a47" order="S" />
344 <bond atomRefs2="a41 a48" order="S" />
345 <bond atomRefs2="a42 a43" order="S" />
346 <bond atomRefs2="a42 a64" order="S" />
347 <bond atomRefs2="a43 a63" order="S" />
348 </bondArray>
349 <formula concise="C 36 H 24 Fe 1 N 6">
350 <atomArray count="36 24 1 6" elementType="C H Fe N" />
351 </formula>
352 <property dictRef="cml:molmass">
353 <scalar units="unit:dalton">572.2703999999998</scalar>
354 </property>
355 </molecule>
356 <scalar dataType="xsd:integer" dictRef="o:charge">2</scalar>
357 <scalar dataType="xsd:integer" dictRef="cc:multiplicity">5</scalar>
358 <array dataType="xsd:string" dictRef="cc:keywords" size="6">OPBE opt def2-SV(P) def2-SVP/C TightSCF UNO</array>
359 <module cmlx:templateRef="block">
360 <scalar dataType="xsd:string" dictRef="o:type">output</scalar>
361 <scalar dataType="xsd:string" dictRef="o:parameters" />
362 <scalar dataType="xsd:string" dictRef="o:parameter">Print[ P_UNO_OccNum ] = 1</scalar>
363 </module>
364 </module>
365 </module>
366 </comment>
Output text
1<comment class="example.output" id="input3">
2 <module cmlx:templateRef="input">
3 <module cmlx:templateRef="job">
4 <array dataType="xsd:string" dictRef="cc:keywords" size="4">HF def2-SVP TightSCF Opt</array>
5 <module cmlx:templateRef="block">
6 <scalar dataType="xsd:string" dictRef="o:type">PAL</scalar>
7 <scalar dataType="xsd:string" dictRef="o:parameters">NPROCS 1 END</scalar>
8 </module>
9 <module cmlx:templateRef="block">
10 <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
11 <scalar dataType="xsd:string" dictRef="o:parameters">Constraints</scalar>
12 <scalar dataType="xsd:string" dictRef="o:parameter">{ A 1 0 2 90.0 C}</scalar>
13 </module>
14 <module cmlx:templateRef="basis">
15 <array dataType="xsd:string" dictRef="o:basisparameter" size="3">%basis basis SV</array>
16 <array dataType="xsd:string" dictRef="o:basisparameter" size="4">newGTO O "6-31G" end</array>
17 <array dataType="xsd:string" dictRef="o:basisparameter" size="1">end</array>
18 </module>
19 <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
20 <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
21 </module>
22 </module>
23 </comment>
Template definition
1<templateList> <template id="job" pattern=".*" endPattern=".*[0-9]+>\s*\u0024new_job.*" endPattern2=".*[0-9]+>\s*%(?i)(base).*" endPattern3="~" endOffset="0" repeat="*"> <templateList> <template id="basis" pattern=".*[0-9]+>\s*%(?i)(basis).*" endPattern=".*[0-9]+>\s*end\s*" endPattern2="~" endOffset="1" repeat="*"> <record repeat="*">.*[0-9]+>{1_30A,o:basisparameter}</record> <transform process="pullup" xpath=".//cml:array" /> <transform process="delete" xpath=".//cml:list" />
2 </template> <template id="geometry" pattern=".*[0-9]+>\s*\*\s*(?i)(xyz(file)?|int).*" endPattern=".*[0-9]+>\s*\*\s*" endPattern2="~" endOffset="0" repeat="*"> <record>.*[0-9]+>\s*\*\s*(?i)(xyz(file)?|int){I,o:charge}{I,cc:multiplicity}.*</record> <template pattern="(.*[0-9]+>)?\s*[a-zA-Z].*" endPattern="~"> <templateList> <template id="atomNoBasis" name="atomNoBasis" repeat="*" pattern="(.*[0-9]+>)?(?!.*(?i)(newgto)).*" endPattern=".*" endPattern2="~" endOffset="0"> <record id="atom">(.*[0-9]+>)?{A,cc:elementType}{F,cc:x3}{F,cc:y3}{F,cc:z3}.*</record> <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:basis" value="N/A" />
3 </template> <template id="atomBasis" name="atomBasis" repeat="*" pattern="(.*[0-9]+>)?.*(?i)(newgto).*" endPattern=".*" endPattern2="~" endOffset="0"> <record id="atom">(.*[0-9]+>)?{A,cc:elementType}{F,cc:x3}{F,cc:y3}{F,cc:z3}\s*(?i)(newgto)\s*\"{X,cc:basis}\".*</record>
4 </template>
5 </templateList>
6 </template> <template pattern="(.*[0-9]+>)?\s*[0-9].*" endPattern="~"> <templateList> <template id="atomNoBasis" name="atomNoBasis" repeat="*" pattern="(.*[0-9]+>)?(?!.*(?i)(newgto)).*" endPattern=".*" endPattern2="~" endOffset="0"> <record id="atom">(.*[0-9]+>)?{I,cc:elementType}{F,cc:x3}{F,cc:y3}{F,cc:z3}.*</record> <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:basis" value="N/A" />
7 </template> <template id="atomBasis" name="atomBasis" repeat="*" pattern="(.*[0-9]+>)?.*(?i)(newgto).*" endPattern=".*" endPattern2="~" endOffset="0"> <record id="atom">(.*[0-9]+>)?{I,cc:elementType}{F,cc:x3}{F,cc:y3}{F,cc:z3}\s*(?i)(newgto)\s*\"{X,cc:basis}\".*</record>
8 </template>
9 </templateList>
10 </template> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:elementType']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:x3']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:y3']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:z3']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:basis']" /> <transform process="createMolecule" id="initial" xpath=".//cml:array" /> <transform process="pullup" xpath=".//cml:molecule" repeat="5" /> <transform process="pullup" xpath=".//cml:scalar[matches(@dictRef, '(o:charge|cc:multiplicity)')]" repeat="3" />
11 </template> <template id="keywords" pattern=".*[0-9]+>\s*!.*" endPattern=".*" endPattern2="~" repeat="*"> <record>.*[0-9]+>\s*!{1_30A,cc:keywords}</record> <transform process="pullup" xpath=".//cml:array" repeat="2" />
12 </template> <template id="block" pattern=".*[0-9]+>\s*%.*" endPattern=".*[0-9]+>\s*(?i)(end).*" endPattern2=".*[0-9]+>\s*" endPattern3="~" endOffset="1" repeat="*"> <record>.*[0-9]+>\s*%{A,o:type}{X,o:parameters}</record> <record repeat="*">.*[0-9]+>(?!.*(?i)(end)){X,o:parameter}</record> <transform process="move" xpath=".//cml:scalar" to="." /> <transform process="delete" xpath=".//cml:list" />
13 </template>
14
15 </templateList> <transform process="delete" xpath=".//cml:module[@cmlx:templateRef='keywords']" /> <transform process="delete" xpath=".//cml:module[@cmlx:templateRef='geometry']" />
16 </template>
17 </templateList>