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symm3_c2h4_c2v_scfsto3gauto.qci

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Candidate_v1.7.1 stable v1.7.1

Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago
Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
Property mode set to `100644`
File size: 7.5 KB

Line
1	h2ostack_c1_:
2	O 0.00000000 0.7 0.36937294
3	H 0.78397590 0.7 -0.18468647
4	H -0.78397590 0.7 -0.18468647
5	O 0.00000000 -0.7 0.36937294
6	H 0.78397590 -0.7 -0.18468647
7	H -0.78397590 -0.70010 -0.18468647
8
9	ch4_c2v_:
10	C 0.0000000000 0.0000000000 0.0000000000
11	H -0.0000000000 0.8978879892 0.6346005682
12	H 0.8978879892 0.0000000000 -0.6346005682
13	H -0.0000000000 -0.8978879892 0.6346005682
14	H -0.8978879892 -0.0000000000 -0.6346005682
15
16	hcn_c2v_:
17	H 0.0000000000 0.0000000000 -0.0206369322
18	C 0.0000000000 0.0000000000 1.0582603897
19	N 0.0000000000 0.0000000000 2.2403465425
20
21	test_molecule_multiplicity:
22	1 1 1 1 1 1
23	1 1 3
24	1 1 1
25	1 1 1
26	1 1 1
27	1
28
29	frequencies:
30	no
31	test_molecule_symmetry:
32	auto auto auto auto auto auto
33	auto auto auto
34	auto auto auto
35	auto auto auto
36	auto auto auto
37	auto
38
39	gradient:
40	yes
41	socc:
42	auto
43	optimize:
44	no
45	docc:
46	auto
47	c2h2_c2h_:
48	C 0.1000000000 0.0000000000 0.5838473500
49	C -0.1000000000 0.0000000000 -0.5838473500
50	H -0.1000000000 0.0000000000 1.6481778250
51	H 0.1000000000 0.0000000000 -1.6481778250
52
53	fzc:
54
55	grid:
56	default
57	test_molecule:
58	he_d2h_ h2o_c2v_ h2orot_c2v_ h2ostack_c2v_ h2ostack_c1_ az_c2_
59	c2h4_d2h_ c2h4_d2_ c2h4_c2v_
60	c2h2_d2h_ ch4_c2v_ hno_cs_
61	nh3_cs_ c2h6_c2h_ c2h4f2_c2h_
62	c2h2cl2f2_ci_ ch2nh_cs_ hcn_c2v_
63	c2h2_c2h_
64
65	c2h2_d2h_:
66	C 0.0000000000 0.0000000000 0.5838473500
67	C 0.0000000000 0.0000000000 -0.5838473500
68	H 0.0000000000 0.0000000000 1.6481778250
69	H 0.0000000000 0.0000000000 -1.6481778250
70
71	hno_cs_:
72	H 0.0006818551 0.0049963947 0.0000000000
73	N 1.0649376841 -0.0108821445 0.0000000000
74	O 1.4469604608 1.1545857497 0.0000000000
75
76	c2h2cl2f2_ci_:
77	C -0.7649739588 -0.0000000251 -0.0000000000
78	C 0.7649739588 0.0000000251 0.0000000000
79	H -1.1648059741 1.0275867189 -0.0000000000
80	Cl -1.1648059586 -0.5137883349 -0.8899130700
81	F -1.1648059586 -0.5137883349 0.8899130700
82	H 1.1648059741 -1.0275867189 0.0000000000
83	Cl 1.1648059586 0.5137883349 0.8899130700
84	F 1.1648059586 0.5137883349 -0.8899130700
85
86	he_d2h_:
87	He 0.78397590 0.00000000 -0.18468647
88
89	c2h4f2_c2h_:
90	C -0.7649739588 -0.0000000000 -0.0000000000
91	C 0.7649739588 0.0000000000 0.0000000000
92	H -1.1648059741 1.0275867189 -0.0000000000
93	H -1.1648059586 -0.5137883349 -0.8899130700
94	F -1.1648059586 -0.5137883349 0.8899130700
95	H 1.1648059741 -1.0275867189 0.0000000000
96	H 1.1648059586 0.5137883349 0.8899130700
97	F 1.1648059586 0.5137883349 -0.8899130700
98
99	basis:
100	STO-3G
101	restart:
102	no
103	test_basis:
104	STO-3G
105	az_c2_:
106	N 0.0000000000 0.0000000000 -0.7814182104
107	H 0.0000000000 0.0000000000 -1.7823843977
108	C -0.1305239413 -1.0256877124 0.0677647705
109	C 0.1305239413 1.0256877124 0.0677647705
110	H 0.9573953321 1.7135654218 -0.0065552280
111	H -0.9573953321 -1.7135654218 -0.0065552280
112	H 0.6519242803 -1.2285756006 0.7650438540
113	H -0.6519242803 1.2285756006 0.7650438540
114
115	c2h4_d2h_:
116	C -0.0000000000 0.0000000000 0.6754260312
117	C -0.0000000000 -0.0000000000 -0.6754260312
118	H 0.0000000000 0.9349720000 1.2491900312
119	H -0.0000000000 0.9349720000 -1.2491900312
120	H 0.0000000000 -0.9349720000 1.2491900312
121	H 0.0000000000 -0.9349720000 -1.2491900312
122
123	h2ostack_c2v_:
124	O 0.00000000 0.70000000 0.36937294
125	H 0.78397590 0.70000000 -0.18468647
126	H -0.78397590 0.70000000 -0.18468647
127	O 0.00000000 -0.70000000 0.36937294
128	H 0.78397590 -0.70000000 -0.18468647
129	H -0.78397590 -0.70000000 -0.18468647
130
131	method:
132	scf
133	followed:
134
135	fzv:
136
137	fixed:
138
139	test_method:
140	scf
141	c2h4_d2_:
142	C -0.0000000000 0.0000000000 0.6754260312
143	C -0.0000000000 -0.0000000000 -0.6754260312
144	H 0.1000000000 0.9349720000 1.2491900312
145	H -0.1000000000 -0.9349720000 1.2491900312
146	H 0.1000000000 -0.9349720000 -1.2491900312
147	H -0.1000000000 0.9349720000 -1.2491900312
148
149	c2h6_c2h_:
150	C -0.7649739588 -0.0000000251 -0.0000000000
151	C 0.7649739588 0.0000000251 0.0000000000
152	H -1.1648059741 1.0275867189 -0.0000000000
153	H -1.1648059586 -0.5137883349 -0.8899130700
154	H -1.1648059586 -0.5137883349 0.8899130700
155	H 1.1648059741 -1.0275867189 0.0000000000
156	H 1.1648059586 0.5137883349 0.8899130700
157	H 1.1648059586 0.5137883349 -0.8899130700
158
159	label:
160	symmetry test series 3
161	h2orot_c2v_:
162	O 0.0 0.0 0.36937294
163	H 0.5 -0.5 -0.18468647
164	H -0.5 0.5 -0.18468647
165
166	nh3_cs_:
167	N 0.0000000 0.1009222754 0.0000000000
168	H 0.9306492374 -0.3249332948 0.0000000000
169	H -0.4653246187 -0.3249331830 -0.8059658816
170	H -0.4653246187 -0.3249331830 0.8059658816
171
172	state:
173	3
174	molecule:
175	C -0.0000000000 0.0000000000 0.6754260312
176	C -0.0000000000 -0.0000000000 -0.6754260312
177	H 0.0000000000 0.9349720000 1.2491900312
178	H 0.0000000000 -0.9349720000 1.2491900312
179	H 0.9349720000 -0.0000000000 -1.2491900312
180	H -0.9349720000 0.0000000000 -1.2491900312
181
182	h2o_c2v_:
183	O 0.00000000 0.00000000 0.36937294
184	H 0.78397590 0.00000000 -0.18468647
185	H -0.78397590 0.00000000 -0.18468647
186
187	c2h4_c2v_:
188	C -0.0000000000 0.0000000000 0.6754260312
189	C -0.0000000000 -0.0000000000 -0.6754260312
190	H 0.0000000000 0.9349720000 1.2491900312
191	H 0.0000000000 -0.9349720000 1.2491900312
192	H 0.9349720000 -0.0000000000 -1.2491900312
193	H -0.9349720000 0.0000000000 -1.2491900312
194
195	ch2nh_cs_:
196	C 0.0052528981 -0.0034481158 0.0000000000
197	N 1.2911616648 -0.0104742704 0.0000000000
198	H -0.6303987559 0.9005568554 0.0000000000
199	H 1.6202353303 0.9675208104 0.0000000000
200	H -0.5232511373 -0.9688452795 0.0000000000
201
202	checkpoint:
203	no
204	symmetry:
205	auto

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