geometry
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
GronOR cml |
id |
geometry |
xml:base |
geometry.xml |
Input
OpenMolcas header from Seward (integral module)
(No title provided by user)
Integrals generated by Gateway/Seward, Wed Apr 28 15:27:59 2021
Atom x y z Znuc s p d f g h i
1 C1 1.31805374 -4.61433703 0.00000000 6.00 5 4 2 1 0 0 0
2 C2 -1.31805374 -4.61433703 0.00000000 6.00 5 4 2 1 0 0 0
3 C3 1.34559649 -0.33656778 0.00000000 6.00 5 4 2 1 0 0 0
4 C4 -1.34559649 -0.33656778 0.00000000 6.00 5 4 2 1 0 0 0
5 N1 2.68867587 -2.46206748 0.00000000 7.00 5 4 2 1 0 0 0
6 N2 -2.68867587 -2.46206748 0.00000000 7.00 5 4 2 1 0 0 0
7 N3 0.00000000 4.41598571 0.00000000 7.00 5 4 2 1 0 0 0
8 H1 2.38164640 -6.38284667 0.00000000 1.00 3 2 1 0 0 0 0
9 H2 -2.38164640 -6.38284667 0.00000000 1.00 3 2 1 0 0 0 0
10 S1 2.64782377 2.70477067 0.00000000 16.00 6 5 2 1 0 0 0
11 S2 -2.64782377 2.70477067 0.00000000 16.00 6 5 2 1 0 0 0
12 C5 6.98723211 -4.61433703 5.66917837 6.00 5 4 2 1 0 0 0
13 C6 4.35112464 -4.61433703 5.66917837 6.00 5 4 2 1 0 0 0
14 C7 7.01477487 -0.33656778 5.66917837 6.00 5 4 2 1 0 0 0
15 C8 4.32358188 -0.33656778 5.66917837 6.00 5 4 2 1 0 0 0
16 N4 8.35785425 -2.46206748 5.66917837 7.00 5 4 2 1 0 0 0
17 N5 2.98050250 -2.46206748 5.66917837 7.00 5 4 2 1 0 0 0
18 N6 5.66917837 4.41598571 5.66917837 7.00 5 4 2 1 0 0 0
19 H3 8.05082478 -6.38284667 5.66917837 1.00 3 2 1 0 0 0 0
20 H4 3.28753197 -6.38284667 5.66917837 1.00 3 2 1 0 0 0 0
21 S3 8.31700215 2.70477067 5.66917837 16.00 6 5 2 1 0 0 0
22 S4 3.02135460 2.70477067 5.66917837 16.00 6 5 2 1 0 0 0
Output text
1<comment class="example.output" id="geometry">
2 <molecule id="molgeom">
3 <atomArray>
4 <atom id="C1" elementType="C" x3="0.69748405" y3="-2.44180218" z3="0.00000000" />
5 <atom id="C2" elementType="C" x3="-0.69748405" y3="-2.44180218" z3="0.00000000" />
6 <atom id="C3" elementType="C" x3="0.71205905" y3="-0.17810401" z3="0.00000000" />
7 <atom id="C4" elementType="C" x3="-0.71205905" y3="-0.17810401" z3="0.00000000" />
8 <atom id="N1" elementType="N" x3="1.42278610" y3="-1.30287010" z3="0.00000000" />
9 <atom id="N2" elementType="N" x3="-1.42278610" y3="-1.30287010" z3="0.00000000" />
10 <atom id="N3" elementType="N" x3="0.00000000" y3="2.33683917" z3="0.00000000" />
11 <atom id="H1" elementType="H" x3="1.26031309" y3="-3.37765724" z3="0.00000000" />
12 <atom id="H2" elementType="H" x3="-1.26031309" y3="-3.37765724" z3="0.00000000" />
13 <atom id="S1" elementType="S" x3="1.40116810" y3="1.43130310" z3="0.00000000" />
14 <atom id="S2" elementType="S" x3="-1.40116810" y3="1.43130310" z3="0.00000000" />
15 <atom id="C5" elementType="C" x3="3.69748427" y3="-2.44180218" z3="3.00000021" />
16 <atom id="C6" elementType="C" x3="2.30251617" y3="-2.44180218" z3="3.00000021" />
17 <atom id="C7" elementType="C" x3="3.71205927" y3="-0.17810401" z3="3.00000021" />
18 <atom id="C8" elementType="C" x3="2.28794117" y3="-0.17810401" z3="3.00000021" />
19 <atom id="N4" elementType="N" x3="4.42278632" y3="-1.30287010" z3="3.00000021" />
20 <atom id="N5" elementType="N" x3="1.57721411" y3="-1.30287010" z3="3.00000021" />
21 <atom id="N6" elementType="N" x3="3.00000021" y3="2.33683917" z3="3.00000021" />
22 <atom id="H3" elementType="H" x3="4.26031331" y3="-3.37765724" z3="3.00000021" />
23 <atom id="H4" elementType="H" x3="1.73968712" y3="-3.37765724" z3="3.00000021" />
24 <atom id="S3" elementType="S" x3="4.40116832" y3="1.43130310" z3="3.00000021" />
25 <atom id="S4" elementType="S" x3="1.59883212" y3="1.43130310" z3="3.00000021" />
26 </atomArray>
27 <formula concise=" C 8 N 6 H 4 S 4">
28 <atomArray elementType=" C N H S " count=" 8.0 6.0 4.0 4.0" />
29 </formula>
30 <bondArray>
31 <bond atomRefs2="C1 C2" order="S" />
32 <bond atomRefs2="C1 N1" order="S" />
33 <bond atomRefs2="C1 H1" order="S" />
34 <bond atomRefs2="C2 N2" order="S" />
35 <bond atomRefs2="C2 H2" order="S" />
36 <bond atomRefs2="C3 C4" order="S" />
37 <bond atomRefs2="C3 N1" order="S" />
38 <bond atomRefs2="C3 S1" order="S" />
39 <bond atomRefs2="C4 N2" order="S" />
40 <bond atomRefs2="C4 S2" order="S" />
41 <bond atomRefs2="N3 S1" order="S" />
42 <bond atomRefs2="N3 S2" order="S" />
43 <bond atomRefs2="C5 C6" order="S" />
44 <bond atomRefs2="C5 N4" order="S" />
45 <bond atomRefs2="C5 H3" order="S" />
46 <bond atomRefs2="C6 N5" order="S" />
47 <bond atomRefs2="C6 H4" order="S" />
48 <bond atomRefs2="C7 C8" order="S" />
49 <bond atomRefs2="C7 N4" order="S" />
50 <bond atomRefs2="C7 S3" order="S" />
51 <bond atomRefs2="C8 N5" order="S" />
52 <bond atomRefs2="C8 S4" order="S" />
53 <bond atomRefs2="N6 S3" order="S" />
54 <bond atomRefs2="N6 S4" order="S" />
55 </bondArray>
56 </molecule>
57 <module dictRef="gr:atomicBasisSet">
58 <list dictRef="gr:contracted">
59 <scalar dataType="xsd:string" dictRef="gr:atomLabel">C1</scalar>
60 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
61 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">5 4 2 1</array>
62 </list>
63 <list dictRef="gr:contracted">
64 <scalar dataType="xsd:string" dictRef="gr:atomLabel">C2</scalar>
65 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
66 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">5 4 2 1</array>
67 </list>
68 <list dictRef="gr:contracted">
69 <scalar dataType="xsd:string" dictRef="gr:atomLabel">C3</scalar>
70 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
71 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">5 4 2 1</array>
72 </list>
73 <list dictRef="gr:contracted">
74 <scalar dataType="xsd:string" dictRef="gr:atomLabel">C4</scalar>
75 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
76 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">5 4 2 1</array>
77 </list>
78 <list dictRef="gr:contracted">
79 <scalar dataType="xsd:string" dictRef="gr:atomLabel">N1</scalar>
80 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
81 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">5 4 2 1</array>
82 </list>
83 <list dictRef="gr:contracted">
84 <scalar dataType="xsd:string" dictRef="gr:atomLabel">N2</scalar>
85 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
86 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">5 4 2 1</array>
87 </list>
88 <list dictRef="gr:contracted">
89 <scalar dataType="xsd:string" dictRef="gr:atomLabel">N3</scalar>
90 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
91 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">5 4 2 1</array>
92 </list>
93 <list dictRef="gr:contracted">
94 <scalar dataType="xsd:string" dictRef="gr:atomLabel">H1</scalar>
95 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="3">s|p|d</array>
96 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="3">3 2 1</array>
97 </list>
98 <list dictRef="gr:contracted">
99 <scalar dataType="xsd:string" dictRef="gr:atomLabel">H2</scalar>
100 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="3">s|p|d</array>
101 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="3">3 2 1</array>
102 </list>
103 <list dictRef="gr:contracted">
104 <scalar dataType="xsd:string" dictRef="gr:atomLabel">S1</scalar>
105 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
106 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">6 5 2 1</array>
107 </list>
108 <list dictRef="gr:contracted">
109 <scalar dataType="xsd:string" dictRef="gr:atomLabel">S2</scalar>
110 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
111 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">6 5 2 1</array>
112 </list>
113 <list dictRef="gr:contracted">
114 <scalar dataType="xsd:string" dictRef="gr:atomLabel">C5</scalar>
115 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
116 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">5 4 2 1</array>
117 </list>
118 <list dictRef="gr:contracted">
119 <scalar dataType="xsd:string" dictRef="gr:atomLabel">C6</scalar>
120 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
121 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">5 4 2 1</array>
122 </list>
123 <list dictRef="gr:contracted">
124 <scalar dataType="xsd:string" dictRef="gr:atomLabel">C7</scalar>
125 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
126 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">5 4 2 1</array>
127 </list>
128 <list dictRef="gr:contracted">
129 <scalar dataType="xsd:string" dictRef="gr:atomLabel">C8</scalar>
130 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
131 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">5 4 2 1</array>
132 </list>
133 <list dictRef="gr:contracted">
134 <scalar dataType="xsd:string" dictRef="gr:atomLabel">N4</scalar>
135 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
136 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">5 4 2 1</array>
137 </list>
138 <list dictRef="gr:contracted">
139 <scalar dataType="xsd:string" dictRef="gr:atomLabel">N5</scalar>
140 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
141 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">5 4 2 1</array>
142 </list>
143 <list dictRef="gr:contracted">
144 <scalar dataType="xsd:string" dictRef="gr:atomLabel">N6</scalar>
145 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
146 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">5 4 2 1</array>
147 </list>
148 <list dictRef="gr:contracted">
149 <scalar dataType="xsd:string" dictRef="gr:atomLabel">H3</scalar>
150 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="3">s|p|d</array>
151 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="3">3 2 1</array>
152 </list>
153 <list dictRef="gr:contracted">
154 <scalar dataType="xsd:string" dictRef="gr:atomLabel">H4</scalar>
155 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="3">s|p|d</array>
156 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="3">3 2 1</array>
157 </list>
158 <list dictRef="gr:contracted">
159 <scalar dataType="xsd:string" dictRef="gr:atomLabel">S3</scalar>
160 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
161 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">6 5 2 1</array>
162 </list>
163 <list dictRef="gr:contracted">
164 <scalar dataType="xsd:string" dictRef="gr:atomLabel">S4</scalar>
165 <array dataType="xsd:string" dictRef="gr:shells" delimiter="|" size="4">s|p|d|f</array>
166 <array dataType="xsd:integer" dictRef="gr:contractedFunctions" size="4">6 5 2 1</array>
167 </list>
168 </module>
169 </comment>