source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ccafe_h2oscfsto3g.out

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: 9.9 KB
Line 
1my rank: 0, my pid: 32375
2Type: BATCH
3
4
5
6
7
8Loaded Chemistry.Chemistry_MoleculeFactory NOW GLOBAL .
9
10Loaded MPQC.Chemistry_QC_ModelFactory NOW GLOBAL .
11
12Loaded MPQC.SimpleDriver NOW GLOBAL .
13
14
15molfactory of type Chemistry.Chemistry_MoleculeFactory
16successfully instantiated
17
18mpqcfactory of type MPQC.Chemistry_QC_ModelFactory
19successfully instantiated
20
21driver of type MPQC.SimpleDriver
22successfully instantiated
23
24
25driver))))ModelFactory---->ModelFactory((((mpqcfactory
26connection made successfully
27
28mpqcfactory))))MoleculeFactory---->MoleculeFactory((((molfactory
29connection made successfully
30
31
32------------------------------------
33Instance name: mpqcfactory
34Port name: configure
35------------------------------------
36New parameters:
37STO-3G
38------------------------------------
39updated parameter mpqcfactory configure basis
40
41------------------------------------
42Instance name: mpqcfactory
43Port name: configure
44------------------------------------
45New parameters:
46HF
47------------------------------------
48updated parameter mpqcfactory configure theory
49
50------------------------------------
51Instance name: mpqcfactory
52Port name: configure
53------------------------------------
54New parameters:
55/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref//ccafe_h2o.xyz
56------------------------------------
57updated parameter mpqcfactory configure molecule_filename
58
59------------------------------------
60Instance name: driver
61Port name: configure
62------------------------------------
63New parameters:
64false
65------------------------------------
66updated parameter driver configure do_gradient
67
68
69 Using ProcMessageGrp for message passing (number of nodes = 1).
70
71SIMPLE CHEMISTRY COMPONENT DRIVER
72----------------------------------
73SIMPLE DRIVER: getting model factory
74SIMPLE DRIVER: getting model
75 MoleculeFactory: reading /home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref//ccafe_h2o.xyz
76 units are bohr
77 model input:
78 molecule<Molecule>: (
79 symmetry = auto
80 unit = bohr
81 {n atoms geometry } = {
82 0 8 [ 0 0 0.123932 ]
83 1 1 [ 0 1.43052 -0.983447 ]
84 2 1 [ 0 -1.43052 -0.983447 ]
85 }
86 )
87 model<CLHF>:(
88 molecule=$:molecule
89 basis<GaussianBasisSet>:(
90 name = "STO-3G"
91 molecule = $..:molecule
92 )
93 )
94
95 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
96 Molecule: setting point group to c2v
97 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/sto-3g.kv.
98
99 CLSCF::init: total charge = 0
100
101 Starting from core Hamiltonian guess
102
103 Using symmetric orthogonalization.
104 n(basis): 4 0 1 2
105 Maximum orthogonalization residual = 1.93072
106 Minimum orthogonalization residual = 0.342284
107 docc = [ 3 0 1 1 ]
108 nbasis = 7
109 Molecular formula: H2O
110 molecule<Molecule>: (
111 symmetry = c2v
112 unit = "bohr"
113 { n atoms geometry }={
114 1 O [ 0.0000000000 0.0000000000 0.1239321808]
115 2 H [ -0.0000000000 1.4305200000 -0.9834468192]
116 3 H [ -0.0000000000 -1.4305200000 -0.9834468192]
117 }
118 )
119 Atomic Masses:
120 15.99491 1.00783 1.00783
121
122 CLHF: changing atomic coordinates:
123 Molecular formula: H2O
124 molecule<Molecule>: (
125 symmetry = c2v
126 unit = "bohr"
127 { n atoms geometry }={
128 1 O [ 0.0000000000 0.0000000000 0.1239321808]
129 2 H [ -0.0000000000 1.4305200000 -0.9834468192]
130 3 H [ -0.0000000000 -1.4305200000 -0.9834468192]
131 }
132 )
133 Atomic Masses:
134 15.99491 1.00783 1.00783
135SIMPLE DRIVER: getting molecule
136SIMPLE DRIVER: Evaluating energy
137
138 SCF::compute: energy accuracy = 1.0000000e-06
139
140 nuclear repulsion energy = 9.1939256843
141
142 integral intermediate storage = 15554 bytes
143 integral cache = 31983998 bytes
144 Using symmetric orthogonalization.
145 n(basis): 4 0 1 2
146 Maximum orthogonalization residual = 1.93072
147 Minimum orthogonalization residual = 0.342284
148 565 integrals
149 iter 1 energy = -74.6360043626 delta = 7.47911e-01
150 565 integrals
151 iter 2 energy = -74.9431457881 delta = 2.37053e-01
152 565 integrals
153 iter 3 energy = -74.9619473624 delta = 6.65205e-02
154 565 integrals
155 iter 4 energy = -74.9629005499 delta = 1.84783e-02
156 565 integrals
157 iter 5 energy = -74.9629461076 delta = 4.24909e-03
158 565 integrals
159 iter 6 energy = -74.9629464948 delta = 3.69725e-04
160 565 integrals
161 iter 7 energy = -74.9629464958 delta = 1.92828e-05
162
163 HOMO is 1 B1 = -0.391243
164 LUMO is 4 A1 = 0.605578
165
166 total scf energy = -74.9629464958
167##specific go command successful
168
169
170driver))))ModelFactory-\ \-ModelFactory((((mpqcfactory
171connection broken successfully
172
173mpqcfactory))))MoleculeFactory-\ \-MoleculeFactory((((molfactory
174connection broken successfully
175
176
177remove molfactory
178
179remove mpqcfactory
180
181remove driver
182
183
184molfactory of type Chemistry.Chemistry_MoleculeFactory
185successfully instantiated
186
187mpqcfactory of type MPQC.Chemistry_QC_ModelFactory
188successfully instantiated
189
190driver of type MPQC.SimpleDriver
191successfully instantiated
192
193
194driver))))ModelFactory---->ModelFactory((((mpqcfactory
195connection made successfully
196
197mpqcfactory))))MoleculeFactory---->MoleculeFactory((((molfactory
198connection made successfully
199
200
201------------------------------------
202Instance name: mpqcfactory
203Port name: configure
204------------------------------------
205New parameters:
206STO-3G
207------------------------------------
208updated parameter mpqcfactory configure basis
209
210------------------------------------
211Instance name: mpqcfactory
212Port name: configure
213------------------------------------
214New parameters:
215HF
216------------------------------------
217updated parameter mpqcfactory configure theory
218
219------------------------------------
220Instance name: mpqcfactory
221Port name: configure
222------------------------------------
223New parameters:
224/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref//ccafe_h2o.xyz
225------------------------------------
226updated parameter mpqcfactory configure molecule_filename
227
228------------------------------------
229Instance name: driver
230Port name: configure
231------------------------------------
232New parameters:
233false
234------------------------------------
235updated parameter driver configure do_gradient
236
237
238
239
240CCACHEM_RESULTS_DIR environment variable not found,
241 don't know where to log results
242
243 Using ProcMessageGrp for message passing (number of nodes = 1).
244
245SIMPLE CHEMISTRY COMPONENT DRIVER
246----------------------------------
247SIMPLE DRIVER: getting model factory
248SIMPLE DRIVER: getting model
249 MoleculeFactory: reading /home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref//ccafe_h2o.xyz
250 units are bohr
251 model input:
252 molecule<Molecule>: (
253 symmetry = auto
254 unit = bohr
255 {n atoms geometry } = {
256 0 8 [ 0 0 0.123932 ]
257 1 1 [ 0 1.43052 -0.983447 ]
258 2 1 [ 0 -1.43052 -0.983447 ]
259 }
260 )
261 model<CLHF>:(
262 molecule=$:molecule
263 basis<GaussianBasisSet>:(
264 name = "STO-3G"
265 molecule = $..:molecule
266 )
267 )
268
269 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
270 Molecule: setting point group to c2v
271 Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/sto-3g.kv.
272
273 CLSCF::init: total charge = 0
274
275 Starting from core Hamiltonian guess
276
277 Using symmetric orthogonalization.
278 n(basis): 4 0 1 2
279 Maximum orthogonalization residual = 1.93072
280 Minimum orthogonalization residual = 0.342284
281 docc = [ 3 0 1 1 ]
282 nbasis = 7
283 Molecular formula: H2O
284 molecule<Molecule>: (
285 symmetry = c2v
286 unit = "bohr"
287 { n atoms geometry }={
288 1 O [ 0.0000000000 0.0000000000 0.1239321808]
289 2 H [ -0.0000000000 1.4305200000 -0.9834468192]
290 3 H [ -0.0000000000 -1.4305200000 -0.9834468192]
291 }
292 )
293 Atomic Masses:
294 15.99491 1.00783 1.00783
295
296 CLHF: changing atomic coordinates:
297 Molecular formula: H2O
298 molecule<Molecule>: (
299 symmetry = c2v
300 unit = "bohr"
301 { n atoms geometry }={
302 1 O [ 0.0000000000 0.0000000000 0.1239321808]
303 2 H [ -0.0000000000 1.4305200000 -0.9834468192]
304 3 H [ -0.0000000000 -1.4305200000 -0.9834468192]
305 }
306 )
307 Atomic Masses:
308 15.99491 1.00783 1.00783
309SIMPLE DRIVER: getting molecule
310SIMPLE DRIVER: Evaluating energy
311
312 SCF::compute: energy accuracy = 1.0000000e-06
313
314 nuclear repulsion energy = 9.1939256843
315
316 integral intermediate storage = 15554 bytes
317 integral cache = 31983998 bytes
318 Using symmetric orthogonalization.
319 n(basis): 4 0 1 2
320 Maximum orthogonalization residual = 1.93072
321 Minimum orthogonalization residual = 0.342284
322 565 integrals
323 iter 1 energy = -74.6360043626 delta = 7.47911e-01
324 565 integrals
325 iter 2 energy = -74.9431457881 delta = 2.37053e-01
326 565 integrals
327 iter 3 energy = -74.9619473624 delta = 6.65205e-02
328 565 integrals
329 iter 4 energy = -74.9629005499 delta = 1.84783e-02
330 565 integrals
331 iter 5 energy = -74.9629461076 delta = 4.24909e-03
332 565 integrals
333 iter 6 energy = -74.9629464948 delta = 3.69725e-04
334 565 integrals
335 iter 7 energy = -74.9629464958 delta = 1.92828e-05
336
337 HOMO is 1 B1 = -0.391243
338 LUMO is 4 A1 = 0.605578
339
340 total scf energy = -74.9629464958
341##specific go command successful
342
343
344driver))))ModelFactory-\ \-ModelFactory((((mpqcfactory
345connection broken successfully
346
347mpqcfactory))))MoleculeFactory-\ \-MoleculeFactory((((molfactory
348connection broken successfully
349
350
351remove molfactory
352
353remove mpqcfactory
354
355remove driver
356
357
358
359bye!
360exit
361
362
363CCACHEM_RESULTS_DIR environment variable not found,
364 don't know where to log results
365
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