source: ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/hfh2oopt.out@ 1ca493a

Candidate_v1.7.0 stable
Last change on this file since 1ca493a was 398fcd, checked in by Frederik Heber <heber@…>, 9 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 13.0 KB
RevLine 
[398fcd]1 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
2
3 MPQC: Massively Parallel Quantum Chemistry
4 Version 2.1.0-alpha-gcc3
5
6 Machine: i686-pc-linux-gnu
7 User: cljanss@aros.ca.sandia.gov
8 Start Time: Sat Apr 6 14:00:28 2002
9
10 Using ProcMessageGrp for message passing (number of nodes = 1).
11 Using PthreadThreadGrp for threading (number of threads = 2).
12 Using ProcMemoryGrp for distributed shared memory.
13 Total number of processors = 2
14 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
15 Molecule: setting point group to c2v
16
17 IntCoorGen: generated 3 coordinates.
18 Forming optimization coordinates:
19 SymmMolecularCoor::form_variable_coordinates()
20 expected 3 coordinates
21 found 2 variable coordinates
22 found 0 constant coordinates
23 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
24 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
25
26 CLSCF::init: total charge = 0
27
28 Starting from core Hamiltonian guess
29
30 Using symmetric orthogonalization.
31 n(SO): 4 0 1 2
32 Maximum orthogonalization residual = 1.94039
33 Minimum orthogonalization residual = 0.335627
34 docc = [ 3 0 1 1 ]
35 nbasis = 7
36
37 CLSCF::init: total charge = 0
38
39 Projecting guess wavefunction into the present basis set
40
41 SCF::compute: energy accuracy = 1.0000000e-06
42
43 integral intermediate storage = 31876 bytes
44 integral cache = 7967676 bytes
45 nuclear repulsion energy = 9.2914265473
46
47 565 integrals
48 iter 1 energy = -74.6442059283 delta = 7.46913e-01
49 565 integrals
50 iter 2 energy = -74.9411785471 delta = 2.32701e-01
51 565 integrals
52 iter 3 energy = -74.9598835707 delta = 6.74768e-02
53 565 integrals
54 iter 4 energy = -74.9608017389 delta = 1.82839e-02
55 565 integrals
56 iter 5 energy = -74.9608457808 delta = 4.27179e-03
57 565 integrals
58 iter 6 energy = -74.9608460189 delta = 2.87494e-04
59 565 integrals
60 iter 7 energy = -74.9608460194 delta = 1.50392e-05
61
62 HOMO is 1 B1 = -0.391179
63 LUMO is 4 A1 = 0.614055
64
65 total scf energy = -74.9608460194
66
67 Projecting the guess density.
68
69 The number of electrons in the guess density = 10
70 Using symmetric orthogonalization.
71 n(SO): 10 1 3 5
72 Maximum orthogonalization residual = 4.69613
73 Minimum orthogonalization residual = 0.0219193
74 The number of electrons in the projected density = 9.95801
75
76 docc = [ 3 0 1 1 ]
77 nbasis = 19
78
79 Molecular formula H2O
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = input_hfh2oopt
84 restart_file = input_hfh2oopt.ckpt
85 restart = no
86 checkpoint = no
87 savestate = no
88 do_energy = yes
89 do_gradient = no
90 optimize = yes
91 write_pdb = no
92 print_mole = yes
93 print_timings = yes
94
95 SCF::compute: energy accuracy = 1.0000000e-06
96
97 integral intermediate storage = 236328 bytes
98 integral cache = 7760632 bytes
99 nuclear repulsion energy = 9.2914265473
100
101 19108 integrals
102 iter 1 energy = -75.8313984939 delta = 2.12979e-01
103 19108 integrals
104 iter 2 energy = -75.9893342668 delta = 5.77199e-02
105 19108 integrals
106 iter 3 energy = -76.0061172655 delta = 1.48537e-02
107 19108 integrals
108 iter 4 energy = -76.0104307742 delta = 6.83190e-03
109 19108 integrals
110 iter 5 energy = -76.0107349333 delta = 2.29768e-03
111 19108 integrals
112 iter 6 energy = -76.0107461220 delta = 5.11193e-04
113 19108 integrals
114 iter 7 energy = -76.0107462842 delta = 5.25319e-05
115 19108 integrals
116 iter 8 energy = -76.0107462976 delta = 1.68043e-05
117 19108 integrals
118 iter 9 energy = -76.0107462983 delta = 4.02927e-06
119 19108 integrals
120 iter 10 energy = -76.0107462984 delta = 1.15008e-06
121
122 HOMO is 1 B1 = -0.498217
123 LUMO is 4 A1 = 0.213089
124
125 total scf energy = -76.0107462984
126
127 SCF::compute: gradient accuracy = 1.0000000e-04
128
129 Total Gradient:
130 1 O 0.0004691585 0.0000000000 0.0000000000
131 2 H -0.0002345793 -0.0000000000 -0.0002321292
132 3 H -0.0002345793 -0.0000000000 0.0002321292
133
134 Max Gradient : 0.0004691585 0.0001000000 no
135 Max Displacement : 0.0005251506 0.0001000000 no
136 Gradient*Displace: 0.0000005904 0.0001000000 yes
137
138 taking step of size 0.001260
139
140 CLHF: changing atomic coordinates:
141 Molecular formula: H2O
142 molecule<Molecule>: (
143 symmetry = c2v
144 symmetry_frame = [
145 [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
146 [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
147 [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
148 unit = "angstrom"
149 { n atoms geometry }={
150 1 O [ -0.0643878496 0.0000000000 0.0000000000]
151 2 H [ 0.5090030909 -0.0000000000 0.7542778978]
152 3 H [ 0.5090030909 -0.0000000000 -0.7542778978]
153 }
154 )
155 Atomic Masses:
156 15.99491 1.00783 1.00783
157
158 SCF::compute: energy accuracy = 4.1073160e-09
159
160 integral intermediate storage = 236328 bytes
161 integral cache = 7760632 bytes
162 nuclear repulsion energy = 9.2869773137
163
164 Using symmetric orthogonalization.
165 n(SO): 10 1 3 5
166 Maximum orthogonalization residual = 4.69512
167 Minimum orthogonalization residual = 0.0219359
168 19108 integrals
169 iter 1 energy = -76.0107459308 delta = 2.09882e-01
170 19108 integrals
171 iter 2 energy = -76.0107464003 delta = 1.07198e-04
172 19108 integrals
173 iter 3 energy = -76.0107464321 delta = 2.51663e-05
174 19108 integrals
175 iter 4 energy = -76.0107464399 delta = 1.00106e-05
176 19108 integrals
177 iter 5 energy = -76.0107464408 delta = 3.50122e-06
178 19108 integrals
179 iter 6 energy = -76.0107464409 delta = 1.79585e-06
180 19108 integrals
181 iter 7 energy = -76.0107464409 delta = 1.59204e-07
182 19108 integrals
183 iter 8 energy = -76.0107464409 delta = 3.21166e-08
184
185 HOMO is 1 B1 = -0.498191
186 LUMO is 4 A1 = 0.212989
187
188 total scf energy = -76.0107464409
189
190 SCF::compute: gradient accuracy = 4.1073160e-07
191
192 Total Gradient:
193 1 O -0.0001629227 0.0000000000 -0.0000000000
194 2 H 0.0000814614 -0.0000000000 0.0001757011
195 3 H 0.0000814614 -0.0000000000 -0.0001757011
196
197 Max Gradient : 0.0001757011 0.0001000000 no
198 Max Displacement : 0.0003394746 0.0001000000 no
199 Gradient*Displace: 0.0000001265 0.0001000000 yes
200
201 taking step of size 0.000461
202
203 CLHF: changing atomic coordinates:
204 Molecular formula: H2O
205 molecule<Molecule>: (
206 symmetry = c2v
207 symmetry_frame = [
208 [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
209 [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
210 [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
211 unit = "angstrom"
212 { n atoms geometry }={
213 1 O [ -0.0643722169 0.0000000000 0.0000000000]
214 2 H [ 0.5089952746 -0.0000000000 0.7540982555]
215 3 H [ 0.5089952746 -0.0000000000 -0.7540982555]
216 }
217 )
218 Atomic Masses:
219 15.99491 1.00783 1.00783
220
221 SCF::compute: energy accuracy = 2.2646775e-09
222
223 integral intermediate storage = 236328 bytes
224 integral cache = 7760632 bytes
225 nuclear repulsion energy = 9.2885437487
226
227 Using symmetric orthogonalization.
228 n(SO): 10 1 3 5
229 Maximum orthogonalization residual = 4.69553
230 Minimum orthogonalization residual = 0.0219301
231 19108 integrals
232 iter 1 energy = -76.0107464455 delta = 2.09899e-01
233 19108 integrals
234 iter 2 energy = -76.0107465038 delta = 3.11946e-05
235 19108 integrals
236 iter 3 energy = -76.0107465066 delta = 7.31582e-06
237 19108 integrals
238 iter 4 energy = -76.0107465073 delta = 2.77883e-06
239 19108 integrals
240 iter 5 energy = -76.0107465073 delta = 7.57987e-07
241 19108 integrals
242 iter 6 energy = -76.0107465073 delta = 3.28992e-07
243 19108 integrals
244 iter 7 energy = -76.0107465073 delta = 3.76425e-08
245 19108 integrals
246 iter 8 energy = -76.0107465073 delta = 9.08826e-09
247
248 HOMO is 1 B1 = -0.498207
249 LUMO is 4 A1 = 0.213021
250
251 total scf energy = -76.0107465073
252
253 SCF::compute: gradient accuracy = 2.2646775e-07
254
255 Total Gradient:
256 1 O 0.0000139976 0.0000000000 -0.0000000000
257 2 H -0.0000069988 -0.0000000000 0.0000101516
258 3 H -0.0000069988 -0.0000000000 -0.0000101516
259
260 Max Gradient : 0.0000139976 0.0001000000 yes
261 Max Displacement : 0.0000501800 0.0001000000 yes
262 Gradient*Displace: 0.0000000018 0.0001000000 yes
263
264 All convergence criteria have been met.
265 The optimization has converged.
266
267 Value of the MolecularEnergy: -76.0107465073
268
269 Function Parameters:
270 value_accuracy = 1.997497e-09 (2.264677e-09) (computed)
271 gradient_accuracy = 1.997497e-07 (2.264677e-07) (computed)
272 hessian_accuracy = 0.000000e+00 (1.000000e-04)
273
274 Molecular Coordinates:
275 IntMolecularCoor Parameters:
276 update_bmat = no
277 scale_bonds = 1
278 scale_bends = 1
279 scale_tors = 1
280 scale_outs = 1
281 symmetry_tolerance = 1.000000e-05
282 simple_tolerance = 1.000000e-03
283 coordinate_tolerance = 1.000000e-07
284 have_fixed_values = 0
285 max_update_steps = 100
286 max_update_disp = 0.500000
287 have_fixed_values = 0
288
289 Molecular formula: H2O
290 molecule<Molecule>: (
291 symmetry = c2v
292 symmetry_frame = [
293 [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
294 [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
295 [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
296 unit = "angstrom"
297 { n atoms geometry }={
298 1 O [ -0.0643722169 0.0000000000 0.0000000000]
299 2 H [ 0.5089952746 -0.0000000000 0.7540982555]
300 3 H [ 0.5089952746 -0.0000000000 -0.7540982555]
301 }
302 )
303 Atomic Masses:
304 15.99491 1.00783 1.00783
305
306 Bonds:
307 STRE s1 0.94732 1 2 O-H
308 STRE s2 0.94732 1 3 O-H
309 Bends:
310 BEND b1 105.50598 2 1 3 H-O-H
311
312 SymmMolecularCoor Parameters:
313 change_coordinates = no
314 transform_hessian = yes
315 max_kappa2 = 10.000000
316
317 GaussianBasisSet:
318 nbasis = 19
319 nshell = 8
320 nprim = 19
321 name = "6-31G*"
322 Natural Population Analysis:
323 n atom charge ne(S) ne(P) ne(D)
324 1 O -0.954781 3.748694 5.194840 0.011247
325 2 H 0.477391 0.522609
326 3 H 0.477391 0.522609
327
328 SCF Parameters:
329 maxiter = 40
330 density_reset_frequency = 10
331 level_shift = 0.000000
332
333 CLSCF Parameters:
334 charge = 0
335 ndocc = 5
336 docc = [ 3 0 1 1 ]
337
338 CPU Wall
339mpqc: 0.89 0.92
340 NAO: 0.02 0.02
341 calc: 0.69 0.71
342 compute gradient: 0.32 0.33
343 nuc rep: 0.00 0.00
344 one electron gradient: 0.04 0.04
345 overlap gradient: 0.01 0.02
346 two electron gradient: 0.27 0.28
347 contribution: 0.06 0.07
348 start thread: 0.06 0.05
349 stop thread: 0.00 0.01
350 setup: 0.21 0.21
351 vector: 0.36 0.37
352 density: 0.00 0.01
353 evals: 0.03 0.02
354 extrap: 0.05 0.03
355 fock: 0.20 0.23
356 accum: 0.00 0.00
357 ao_gmat: 0.07 0.09
358 start thread: 0.07 0.08
359 stop thread: 0.00 0.01
360 init pmax: 0.00 0.00
361 local data: 0.00 0.00
362 setup: 0.03 0.06
363 sum: 0.00 0.00
364 symm: 0.10 0.07
365 input: 0.18 0.19
366 vector: 0.04 0.04
367 density: 0.00 0.00
368 evals: 0.00 0.00
369 extrap: 0.00 0.01
370 fock: 0.03 0.02
371 accum: 0.00 0.00
372 ao_gmat: 0.00 0.01
373 start thread: 0.00 0.00
374 stop thread: 0.00 0.00
375 init pmax: 0.00 0.00
376 local data: 0.00 0.00
377 setup: 0.02 0.01
378 sum: 0.00 0.00
379 symm: 0.00 0.01
380
381 End Time: Sat Apr 6 14:00:29 2002
382
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