source: ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/rhfch2opt.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: 14.5 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 14:01:02 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 HSOSSCF::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 = 1.94235
33 Minimum orthogonalization residual = 0.275215
34 docc = [ 2 0 0 1 ]
35 socc = [ 1 0 1 0 ]
36
37 HSOSSCF::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 nuclear repulsion energy = 6.0605491858
44
45 iter 1 energy = -38.1820699187 delta = 5.64824e-01
46 iter 2 energy = -38.4083575544 delta = 1.45984e-01
47 iter 3 energy = -38.4168336215 delta = 3.56591e-02
48 iter 4 energy = -38.4175716540 delta = 1.01929e-02
49 iter 5 energy = -38.4176486511 delta = 4.37691e-03
50 iter 6 energy = -38.4176552372 delta = 6.66000e-04
51 iter 7 energy = -38.4176560606 delta = 2.30956e-04
52 iter 8 energy = -38.4176560751 delta = 4.38489e-05
53 iter 9 energy = -38.4176560764 delta = 1.13693e-05
54 iter 10 energy = -38.4176560765 delta = 3.21030e-06
55
56 HOMO is 1 B1 = 0.003112
57 LUMO is 2 B2 = 0.704260
58
59 total scf energy = -38.4176560765
60
61 Projecting the guess density.
62
63 The number of electrons in the guess density = 8
64 Using symmetric orthogonalization.
65 n(SO): 10 1 3 5
66 Maximum orthogonalization residual = 4.63968
67 Minimum orthogonalization residual = 0.0296946
68 The number of electrons in the projected density = 7.9909
69
70 docc = [ 2 0 0 1 ]
71 socc = [ 1 0 1 0 ]
72
73 Molecular formula CH2
74
75 MPQC options:
76 matrixkit = <ReplSCMatrixKit>
77 filename = input_rhfch2opt
78 restart_file = input_rhfch2opt.ckpt
79 restart = no
80 checkpoint = no
81 savestate = no
82 do_energy = yes
83 do_gradient = no
84 optimize = yes
85 write_pdb = no
86 print_mole = yes
87 print_timings = yes
88
89 SCF::compute: energy accuracy = 1.0000000e-06
90
91 nuclear repulsion energy = 6.0605491858
92
93 iter 1 energy = -38.8355220823 delta = 1.79777e-01
94 iter 2 energy = -38.8951868245 delta = 2.71836e-02
95 iter 3 energy = -38.8993815408 delta = 5.61708e-03
96 iter 4 energy = -38.9001033746 delta = 2.78189e-03
97 iter 5 energy = -38.9002102224 delta = 1.29839e-03
98 iter 6 energy = -38.9002153055 delta = 3.34688e-04
99 iter 7 energy = -38.9002155880 delta = 9.47632e-05
100 iter 8 energy = -38.9002156092 delta = 2.69195e-05
101 iter 9 energy = -38.9002156113 delta = 7.44356e-06
102 iter 10 energy = -38.9002156117 delta = 2.94032e-06
103 iter 11 energy = -38.9002156117 delta = 1.00427e-06
104
105 HOMO is 1 B1 = -0.100853
106 LUMO is 4 A1 = 0.279000
107
108 total scf energy = -38.9002156117
109
110 SCF::compute: gradient accuracy = 1.0000000e-04
111
112 Total Gradient:
113 1 C 0.0000000000 -0.0000000000 -0.0720580006
114 2 H -0.0000000000 -0.0095603194 0.0360290003
115 3 H -0.0000000000 0.0095603194 0.0360290003
116
117 Max Gradient : 0.0720580006 0.0001000000 no
118 Max Displacement : 0.1620066092 0.0001000000 no
119 Gradient*Displace: 0.0196876449 0.0001000000 no
120
121 taking step of size 0.265114
122
123 HSOSHF: changing atomic coordinates:
124 Molecular formula: CH2
125 molecule<Molecule>: (
126 symmetry = c2v
127 unit = "angstrom"
128 { n atoms geometry }={
129 1 C [ 0.0000000000 0.0000000000 -0.0143644998]
130 2 H [ -0.0000000000 0.9172454917 0.5530401825]
131 3 H [ -0.0000000000 -0.9172454917 0.5530401825]
132 }
133 )
134 Atomic Masses:
135 12.00000 1.00783 1.00783
136
137 SCF::compute: energy accuracy = 5.3968843e-07
138
139 nuclear repulsion energy = 6.1760682320
140
141 Using symmetric orthogonalization.
142 n(SO): 10 1 3 5
143 Maximum orthogonalization residual = 4.64492
144 Minimum orthogonalization residual = 0.031516
145 iter 1 energy = -38.9080202933 delta = 1.76886e-01
146 iter 2 energy = -38.9133276944 delta = 9.01131e-03
147 iter 3 energy = -38.9136366775 delta = 1.52789e-03
148 iter 4 energy = -38.9136756963 delta = 5.29801e-04
149 iter 5 energy = -38.9136798935 delta = 2.37305e-04
150 iter 6 energy = -38.9136801403 delta = 8.09872e-05
151 iter 7 energy = -38.9136801710 delta = 2.12493e-05
152 iter 8 energy = -38.9136801738 delta = 9.81396e-06
153 iter 9 energy = -38.9136801741 delta = 2.53524e-06
154 iter 10 energy = -38.9136801741 delta = 8.17308e-07
155
156 HOMO is 1 B1 = -0.098929
157 LUMO is 4 A1 = 0.280903
158
159 total scf energy = -38.9136801741
160
161 SCF::compute: gradient accuracy = 5.3968843e-05
162
163 Total Gradient:
164 1 C 0.0000000000 0.0000000000 -0.0263312302
165 2 H -0.0000000000 -0.0054731622 0.0131656151
166 3 H -0.0000000000 0.0054731622 0.0131656151
167
168 Max Gradient : 0.0263312302 0.0001000000 no
169 Max Displacement : 0.1053906270 0.0001000000 no
170 Gradient*Displace: 0.0049798854 0.0001000000 no
171
172 taking step of size 0.172570
173
174 HSOSHF: changing atomic coordinates:
175 Molecular formula: CH2
176 molecule<Molecule>: (
177 symmetry = c2v
178 unit = "angstrom"
179 { n atoms geometry }={
180 1 C [ 0.0000000000 0.0000000000 0.0414058223]
181 2 H [ -0.0000000000 0.9567555809 0.5251550215]
182 3 H [ -0.0000000000 -0.9567555809 0.5251550215]
183 }
184 )
185 Atomic Masses:
186 12.00000 1.00783 1.00783
187
188 SCF::compute: energy accuracy = 2.3313881e-07
189
190 nuclear repulsion energy = 6.1996311673
191
192 Using symmetric orthogonalization.
193 n(SO): 10 1 3 5
194 Maximum orthogonalization residual = 4.63302
195 Minimum orthogonalization residual = 0.0339208
196 iter 1 energy = -38.9139183213 delta = 1.76222e-01
197 iter 2 energy = -38.9163445085 delta = 4.84289e-03
198 iter 3 energy = -38.9164798748 delta = 1.18116e-03
199 iter 4 energy = -38.9164955692 delta = 3.83493e-04
200 iter 5 energy = -38.9164968313 delta = 1.48385e-04
201 iter 6 energy = -38.9164969497 delta = 7.05173e-05
202 iter 7 energy = -38.9164969694 delta = 1.57359e-05
203 iter 8 energy = -38.9164969706 delta = 7.35453e-06
204 iter 9 energy = -38.9164969708 delta = 2.20066e-06
205 iter 10 energy = -38.9164969708 delta = 4.58123e-07
206 iter 11 energy = -38.9164969708 delta = 2.80049e-07
207
208 HOMO is 1 B1 = -0.097938
209 LUMO is 4 A1 = 0.276716
210
211 total scf energy = -38.9164969708
212
213 SCF::compute: gradient accuracy = 2.3313881e-05
214
215 Total Gradient:
216 1 C 0.0000000000 0.0000000000 -0.0039579013
217 2 H -0.0000000000 -0.0009883195 0.0019789506
218 3 H -0.0000000000 0.0009883195 0.0019789506
219
220 Max Gradient : 0.0039579013 0.0001000000 no
221 Max Displacement : 0.0194159967 0.0001000000 no
222 Gradient*Displace: 0.0001416226 0.0001000000 no
223
224 taking step of size 0.031644
225
226 HSOSHF: changing atomic coordinates:
227 Molecular formula: CH2
228 molecule<Molecule>: (
229 symmetry = c2v
230 unit = "angstrom"
231 { n atoms geometry }={
232 1 C [ 0.0000000000 0.0000000000 0.0516803260]
233 2 H [ -0.0000000000 0.9638106007 0.5200177696]
234 3 H [ -0.0000000000 -0.9638106007 0.5200177696]
235 }
236 )
237 Atomic Masses:
238 12.00000 1.00783 1.00783
239
240 SCF::compute: energy accuracy = 3.8831096e-08
241
242 nuclear repulsion energy = 6.2005043053
243
244 Using symmetric orthogonalization.
245 n(SO): 10 1 3 5
246 Maximum orthogonalization residual = 4.63
247 Minimum orthogonalization residual = 0.0344012
248 iter 1 energy = -38.9164811442 delta = 1.75686e-01
249 iter 2 energy = -38.9165690339 delta = 8.63726e-04
250 iter 3 energy = -38.9165741136 delta = 2.43258e-04
251 iter 4 energy = -38.9165747133 delta = 8.21640e-05
252 iter 5 energy = -38.9165747531 delta = 2.95731e-05
253 iter 6 energy = -38.9165747597 delta = 1.73598e-05
254 iter 7 energy = -38.9165747606 delta = 2.39406e-06
255 iter 8 energy = -38.9165747606 delta = 8.23911e-07
256 iter 9 energy = -38.9165747607 delta = 3.27858e-07
257 iter 10 energy = -38.9165747607 delta = 9.92597e-08
258
259 HOMO is 1 B1 = -0.097766
260 LUMO is 4 A1 = 0.275487
261
262 total scf energy = -38.9165747607
263
264 SCF::compute: gradient accuracy = 3.8831096e-06
265
266 Total Gradient:
267 1 C 0.0000000000 -0.0000000000 -0.0004642508
268 2 H -0.0000000000 -0.0000439828 0.0002321254
269 3 H -0.0000000000 0.0000439828 0.0002321254
270
271 Max Gradient : 0.0004642508 0.0001000000 no
272 Max Displacement : 0.0023233826 0.0001000000 no
273 Gradient*Displace: 0.0000017348 0.0001000000 yes
274
275 taking step of size 0.003699
276
277 HSOSHF: changing atomic coordinates:
278 Molecular formula: CH2
279 molecule<Molecule>: (
280 symmetry = c2v
281 unit = "angstrom"
282 { n atoms geometry }={
283 1 C [ 0.0000000000 0.0000000000 0.0529098072]
284 2 H [ -0.0000000000 0.9645133738 0.5194030290]
285 3 H [ -0.0000000000 -0.9645133738 0.5194030290]
286 }
287 )
288 Atomic Masses:
289 12.00000 1.00783 1.00783
290
291 SCF::compute: energy accuracy = 3.5742105e-09
292
293 nuclear repulsion energy = 6.2012563150
294
295 Using symmetric orthogonalization.
296 n(SO): 10 1 3 5
297 Maximum orthogonalization residual = 4.62989
298 Minimum orthogonalization residual = 0.034447
299 iter 1 energy = -38.9165727929 delta = 1.75590e-01
300 iter 2 energy = -38.9165755574 delta = 1.11576e-04
301 iter 3 energy = -38.9165756317 delta = 2.94174e-05
302 iter 4 energy = -38.9165756413 delta = 1.00014e-05
303 iter 5 energy = -38.9165756421 delta = 3.89049e-06
304 iter 6 energy = -38.9165756422 delta = 2.11879e-06
305 iter 7 energy = -38.9165756422 delta = 3.62798e-07
306 iter 8 energy = -38.9165756422 delta = 1.57420e-07
307 iter 9 energy = -38.9165756422 delta = 5.03765e-08
308 iter 10 energy = -38.9165756422 delta = 1.56545e-08
309 iter 11 energy = -38.9165756422 delta = 4.11360e-09
310
311 HOMO is 1 B1 = -0.097745
312 LUMO is 4 A1 = 0.275372
313
314 total scf energy = -38.9165756422
315
316 SCF::compute: gradient accuracy = 3.5742105e-07
317
318 Total Gradient:
319 1 C 0.0000000000 0.0000000000 0.0000060431
320 2 H -0.0000000000 -0.0000191829 -0.0000030216
321 3 H -0.0000000000 0.0000191829 -0.0000030216
322
323 Max Gradient : 0.0000191829 0.0001000000 yes
324 Max Displacement : 0.0000875632 0.0001000000 yes
325 Gradient*Displace: 0.0000000030 0.0001000000 yes
326
327 All convergence criteria have been met.
328 The optimization has converged.
329
330 Value of the MolecularEnergy: -38.9165756422
331
332 Function Parameters:
333 value_accuracy = 1.703794e-09 (3.574211e-09) (computed)
334 gradient_accuracy = 1.703794e-07 (3.574211e-07) (computed)
335 hessian_accuracy = 0.000000e+00 (1.000000e-04)
336
337 Molecular Coordinates:
338 IntMolecularCoor Parameters:
339 update_bmat = no
340 scale_bonds = 1
341 scale_bends = 1
342 scale_tors = 1
343 scale_outs = 1
344 symmetry_tolerance = 1.000000e-05
345 simple_tolerance = 1.000000e-03
346 coordinate_tolerance = 1.000000e-07
347 have_fixed_values = 0
348 max_update_steps = 100
349 max_update_disp = 0.500000
350 have_fixed_values = 0
351
352 Molecular formula: CH2
353 molecule<Molecule>: (
354 symmetry = c2v
355 unit = "angstrom"
356 { n atoms geometry }={
357 1 C [ 0.0000000000 0.0000000000 0.0529098072]
358 2 H [ -0.0000000000 0.9645133738 0.5194030290]
359 3 H [ -0.0000000000 -0.9645133738 0.5194030290]
360 }
361 )
362 Atomic Masses:
363 12.00000 1.00783 1.00783
364
365 Bonds:
366 STRE s1 1.07140 1 2 C-H
367 STRE s2 1.07140 1 3 C-H
368 Bends:
369 BEND b1 128.37793 2 1 3 H-C-H
370
371 SymmMolecularCoor Parameters:
372 change_coordinates = no
373 transform_hessian = yes
374 max_kappa2 = 10.000000
375
376 GaussianBasisSet:
377 nbasis = 19
378 nshell = 8
379 nprim = 19
380 name = "6-31G*"
381 Natural Population Analysis:
382 n atom charge ne(S) ne(P) ne(D)
383 1 C -0.219149 3.267183 2.946690 0.005275
384 2 H 0.109574 0.890426
385 3 H 0.109574 0.890426
386
387 SCF Parameters:
388 maxiter = 100
389 density_reset_frequency = 10
390 level_shift = 0.250000
391
392 HSOSSCF Parameters:
393 charge = 0
394 ndocc = 3
395 nsocc = 2
396 docc = [ 2 0 0 1 ]
397 socc = [ 1 0 1 0 ]
398
399 CPU Wall
400mpqc: 1.93 1.92
401 NAO: 0.02 0.02
402 calc: 1.68 1.67
403 compute gradient: 0.53 0.57
404 nuc rep: 0.00 0.00
405 one electron gradient: 0.06 0.08
406 overlap gradient: 0.04 0.03
407 two electron gradient: 0.43 0.46
408 vector: 1.11 1.07
409 density: 0.06 0.03
410 evals: 0.04 0.06
411 extrap: 0.08 0.10
412 fock: 0.77 0.75
413 start thread: 0.15 0.15
414 stop thread: 0.00 0.01
415 input: 0.23 0.23
416 vector: 0.09 0.09
417 density: 0.00 0.00
418 evals: 0.02 0.01
419 extrap: 0.00 0.01
420 fock: 0.06 0.06
421 start thread: 0.00 0.00
422 stop thread: 0.00 0.00
423
424 End Time: Sat Apr 6 14:01:03 2002
425
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