source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_efcopt.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: 15.7 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n65
7 Start Time: Sun Jan 9 18:51:17 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17 WARNING: two unbound groups of atoms
18 consider using extra_bonds input
19
20 adding bond between 1 and 5
21 adding bond between 4 and 5
22
23 IntCoorGen: generated 31 coordinates.
24 Forming fixed optimization coordinates:
25 Forming optimization coordinates:
26 SymmMolecularCoor::form_variable_coordinates()
27 expected 18 coordinates
28 found 18 variable coordinates
29 found 0 constant coordinates
30 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
31
32 CLSCF::init: total charge = 0
33
34 docc = [ 12 ]
35 nbasis = 20
36
37 performing a transition state search
38
39
40 Molecular formula C2H5N
41
42 MPQC options:
43 matrixkit = <ReplSCMatrixKit>
44 filename = ckpt_efcopt
45 restart_file = ckpt_efcopt.ckpt
46 restart = no
47 checkpoint = no
48 savestate = no
49 do_energy = yes
50 do_gradient = no
51 optimize = yes
52 write_pdb = no
53 print_mole = yes
54 print_timings = yes
55
56 SCF::compute: energy accuracy = 1.0000000e-06
57
58 integral intermediate storage = 68970 bytes
59 integral cache = 15927670 bytes
60 Starting from core Hamiltonian guess
61
62 Using symmetric orthogonalization.
63 n(basis): 20
64 Maximum orthogonalization residual = 2.55696
65 Minimum orthogonalization residual = 0.223165
66 nuclear repulsion energy = 73.5549148755
67
68 26012 integrals
69 iter 1 energy = -130.6446624914 delta = 3.70716e-01
70 25833 integrals
71 iter 2 energy = -131.1835195130 delta = 1.03565e-01
72 26279 integrals
73 iter 3 energy = -131.2257555702 delta = 4.11323e-02
74 25987 integrals
75 iter 4 energy = -131.2326978492 delta = 1.50162e-02
76 25760 integrals
77 iter 5 energy = -131.2340678241 delta = 7.35886e-03
78 26325 integrals
79 iter 6 energy = -131.2342328480 delta = 2.12588e-03
80 26141 integrals
81 iter 7 energy = -131.2342823477 delta = 1.28980e-03
82 25961 integrals
83 iter 8 energy = -131.2342934408 delta = 6.27890e-04
84 25778 integrals
85 iter 9 energy = -131.2342954989 delta = 3.24430e-04
86 26578 integrals
87 iter 10 energy = -131.2342946913 delta = 4.97908e-05
88 25859 integrals
89 iter 11 energy = -131.2342946984 delta = 1.20198e-05
90 26717 integrals
91 iter 12 energy = -131.2342946947 delta = 3.34890e-06
92 26066 integrals
93 iter 13 energy = -131.2342946955 delta = 1.59165e-06
94
95 HOMO is 12 A = -0.270461
96 LUMO is 13 A = 0.307760
97
98 total scf energy = -131.2342946955
99
100 SCF::compute: gradient accuracy = 1.0000000e-04
101
102 Total Gradient:
103 1 N -0.0432715966 -0.0017416678 -0.0457530162
104 2 H 0.0322275210 -0.0081024476 0.0150617185
105 3 C 0.0097156324 -0.0289153650 0.0199521842
106 4 C -0.0264597371 0.0050510234 -0.0038630894
107 5 H 0.0170565304 0.0150299237 0.0105115051
108 6 H 0.0078793903 0.0081719426 0.0006772450
109 7 H -0.0101387386 0.0102676610 -0.0066418537
110 8 H 0.0129909981 0.0002389297 0.0100553066
111
112
113 following mode 0
114 lambda_p = 0.00040193
115 lambda_n = -0.011841
116
117 Max Gradient : 0.0457530162 0.0001000000 no
118 Max Displacement : 0.2021488766 0.0001000000 no
119 Gradient*Displace: 0.0112198344 0.0001000000 no
120
121 taking step of size 0.283760
122
123 CLHF: changing atomic coordinates:
124 Molecular formula: C2H5N
125 molecule<Molecule>: (
126 symmetry = c1
127 unit = "angstrom"
128 { n atoms geometry }={
129 1 N [ 0.5251591375 0.0487136247 -0.9235258393]
130 2 H [ -0.2737564956 0.2374574670 -1.5923756935]
131 3 C [ 0.0413545159 -0.6917512614 0.2544267847]
132 4 C [ -0.0420870079 0.7719461365 0.5821253848]
133 5 H [ 0.8511869099 1.0191151665 -0.2902163762]
134 6 H [ -0.8878003417 -1.2332560029 0.0749066407]
135 7 H [ 0.8181504689 -1.2947765776 0.7316503151]
136 8 H [ -1.0322071870 1.1425514672 0.2517129736]
137 }
138 )
139 Atomic Masses:
140 14.00307 1.00783 12.00000 12.00000 1.00783
141 1.00783 1.00783 1.00783
142
143 SCF::compute: energy accuracy = 1.2727487e-06
144
145 integral intermediate storage = 68970 bytes
146 integral cache = 15927670 bytes
147 nuclear repulsion energy = 74.3629800287
148
149 Using symmetric orthogonalization.
150 n(basis): 20
151 Maximum orthogonalization residual = 2.61531
152 Minimum orthogonalization residual = 0.223107
153 26128 integrals
154 iter 1 energy = -131.2300498168 delta = 3.90182e-01
155 26290 integrals
156 iter 2 energy = -131.2362786266 delta = 1.06997e-02
157 26067 integrals
158 iter 3 energy = -131.2371198769 delta = 4.52556e-03
159 25779 integrals
160 iter 4 energy = -131.2372444730 delta = 1.97474e-03
161 26364 integrals
162 iter 5 energy = -131.2372687814 delta = 7.63835e-04
163 26101 integrals
164 iter 6 energy = -131.2372728120 delta = 4.34006e-04
165 25684 integrals
166 iter 7 energy = -131.2372730380 delta = 1.02660e-04
167 26617 integrals
168 iter 8 energy = -131.2372732023 delta = 3.78736e-05
169 25798 integrals
170 iter 9 energy = -131.2372731981 delta = 1.03742e-05
171 25608 integrals
172 iter 10 energy = -131.2372731948 delta = 6.53456e-06
173 26734 integrals
174 iter 11 energy = -131.2372732070 delta = 1.90748e-06
175
176 HOMO is 12 A = -0.275727
177 LUMO is 13 A = 0.324182
178
179 total scf energy = -131.2372732070
180
181 SCF::compute: gradient accuracy = 1.2727487e-04
182
183 Total Gradient:
184 1 N 0.0038032964 0.0032339769 0.0317930937
185 2 H -0.0148970414 0.0041376563 -0.0134041019
186 3 C 0.0083678681 0.0096701330 -0.0045898733
187 4 C 0.0100009879 -0.0065436390 -0.0133966965
188 5 H -0.0025710831 -0.0104126393 0.0035108732
189 6 H -0.0046800224 -0.0005319503 -0.0024298241
190 7 H 0.0049803086 -0.0015264349 0.0019042859
191 8 H -0.0050043141 0.0019728972 -0.0033877570
192
193
194 following mode 0
195 lambda_p = 1.0908e-05
196 lambda_n = -0.0041882
197
198 Max Gradient : 0.0317930937 0.0001000000 no
199 Max Displacement : 0.0665718948 0.0001000000 no
200 Gradient*Displace: 0.0042408182 0.0001000000 no
201
202 taking step of size 0.207468
203
204 CLHF: changing atomic coordinates:
205 Molecular formula: C2H5N
206 molecule<Molecule>: (
207 symmetry = c1
208 unit = "angstrom"
209 { n atoms geometry }={
210 1 N [ 0.5530097723 0.0354774622 -0.9579529095]
211 2 H [ -0.2639793142 0.2377094012 -1.5571473613]
212 3 C [ 0.0397179540 -0.6867245552 0.2468935250]
213 4 C [ -0.0488969707 0.7788262096 0.5985526378]
214 5 H [ 0.8455173331 1.0287383731 -0.3173014392]
215 6 H [ -0.8844427375 -1.2278971671 0.0720563290]
216 7 H [ 0.7973418443 -1.2953340810 0.7368487036]
217 8 H [ -1.0382678815 1.1292043773 0.2667547046]
218 }
219 )
220 Atomic Masses:
221 14.00307 1.00783 12.00000 12.00000 1.00783
222 1.00783 1.00783 1.00783
223
224 SCF::compute: energy accuracy = 7.6422247e-07
225
226 integral intermediate storage = 68970 bytes
227 integral cache = 15927670 bytes
228 nuclear repulsion energy = 73.6706508643
229
230 Using symmetric orthogonalization.
231 n(basis): 20
232 Maximum orthogonalization residual = 2.59659
233 Minimum orthogonalization residual = 0.224245
234 26133 integrals
235 iter 1 energy = -131.2337830667 delta = 3.88802e-01
236 26290 integrals
237 iter 2 energy = -131.2385553481 delta = 9.40446e-03
238 26048 integrals
239 iter 3 energy = -131.2391897435 delta = 4.67426e-03
240 25609 integrals
241 iter 4 energy = -131.2392293799 delta = 1.19303e-03
242 26400 integrals
243 iter 5 energy = -131.2392339874 delta = 3.10553e-04
244 26036 integrals
245 iter 6 energy = -131.2392350845 delta = 1.58403e-04
246 25702 integrals
247 iter 7 energy = -131.2392352813 delta = 8.57019e-05
248 25544 integrals
249 iter 8 energy = -131.2392352967 delta = 3.68870e-05
250 26663 integrals
251 iter 9 energy = -131.2392353841 delta = 9.25517e-06
252 25913 integrals
253 iter 10 energy = -131.2392353816 delta = 3.10450e-06
254 26733 integrals
255 iter 11 energy = -131.2392353844 delta = 8.56318e-07
256
257 HOMO is 12 A = -0.277565
258 LUMO is 13 A = 0.298214
259
260 total scf energy = -131.2392353844
261
262 SCF::compute: gradient accuracy = 7.6422247e-05
263
264 Total Gradient:
265 1 N -0.0077511591 -0.0007834083 -0.0139443385
266 2 H 0.0047306346 -0.0021796280 0.0084235182
267 3 C 0.0017966659 -0.0022400359 0.0015306977
268 4 C -0.0019706892 0.0036388586 -0.0127193223
269 5 H 0.0015700697 0.0023876917 0.0127022545
270 6 H -0.0002217306 0.0012509918 0.0005633482
271 7 H 0.0002250581 -0.0007812125 0.0010860559
272 8 H 0.0016211507 -0.0012932574 0.0023577864
273
274
275 following mode 0
276 lambda_p = 0.00053332
277 lambda_n = -0.0017873
278
279 Max Gradient : 0.0139443385 0.0001000000 no
280 Max Displacement : 0.1284857450 0.0001000000 no
281 Gradient*Displace: 0.0011957307 0.0001000000 no
282
283 taking step of size 0.278911
284
285 CLHF: changing atomic coordinates:
286 Molecular formula: C2H5N
287 molecule<Molecule>: (
288 symmetry = c1
289 unit = "angstrom"
290 { n atoms geometry }={
291 1 N [ 0.5771360752 0.0226307610 -0.9527999540]
292 2 H [ -0.2303532411 0.1763077167 -1.6087311376]
293 3 C [ 0.0384051760 -0.6786978932 0.2433129158]
294 4 C [ -0.0239507826 0.7854630712 0.6155486948]
295 5 H [ 0.7862047822 1.0688072618 -0.3293358949]
296 6 H [ -0.8934146962 -1.2053288133 0.0545126826]
297 7 H [ 0.7805856486 -1.3068699819 0.7314504456]
298 8 H [ -1.0346129622 1.1376878977 0.3347464377]
299 }
300 )
301 Atomic Masses:
302 14.00307 1.00783 12.00000 12.00000 1.00783
303 1.00783 1.00783 1.00783
304 The optimization has NOT converged.
305
306 Function Parameters:
307 value_accuracy = 4.525505e-07 (7.642225e-07)
308 gradient_accuracy = 4.525505e-05 (7.642225e-05)
309 hessian_accuracy = 0.000000e+00 (1.000000e-04)
310
311 Molecular Coordinates:
312 IntMolecularCoor Parameters:
313 update_bmat = no
314 scale_bonds = 1
315 scale_bends = 1
316 scale_tors = 1
317 scale_outs = 1
318 symmetry_tolerance = 1.000000e-05
319 simple_tolerance = 1.000000e-03
320 coordinate_tolerance = 1.000000e-07
321 have_fixed_values = 0
322 max_update_steps = 100
323 max_update_disp = 0.500000
324 have_fixed_values = 0
325
326 Molecular formula: C2H5N
327 molecule<Molecule>: (
328 symmetry = c1
329 unit = "angstrom"
330 { n atoms geometry }={
331 1 N [ 0.5771360752 0.0226307610 -0.9527999540]
332 2 H [ -0.2303532411 0.1763077167 -1.6087311376]
333 3 C [ 0.0384051760 -0.6786978932 0.2433129158]
334 4 C [ -0.0239507826 0.7854630712 0.6155486948]
335 5 H [ 0.7862047822 1.0688072618 -0.3293358949]
336 6 H [ -0.8934146962 -1.2053288133 0.0545126826]
337 7 H [ 0.7805856486 -1.3068699819 0.7314504456]
338 8 H [ -1.0346129622 1.1376878977 0.3347464377]
339 }
340 )
341 Atomic Masses:
342 14.00307 1.00783 12.00000 12.00000 1.00783
343 1.00783 1.00783 1.00783
344
345 Bonds:
346 STRE s1 1.05162 1 2 N-H
347 STRE s2 1.48754 1 3 N-C
348 STRE s3 1.51202 3 4 C-C
349 STRE s4 1.23568 1 5 N-H
350 STRE s5 1.27650 4 5 C-H
351 STRE s6 1.08686 3 6 C-H
352 STRE s7 1.08798 3 7 C-H
353 STRE s8 1.10650 4 8 C-H
354 Bends:
355 BEND b1 106.99854 2 1 3 H-N-C
356 BEND b2 75.89762 1 3 4 N-C-C
357 BEND b3 94.48319 1 5 4 N-H-C
358 BEND b4 108.71734 2 1 5 H-N-H
359 BEND b5 93.13772 3 1 5 C-N-H
360 BEND b6 90.37474 3 4 5 C-C-H
361 BEND b7 113.53229 1 3 6 N-C-H
362 BEND b8 118.46432 4 3 6 C-C-H
363 BEND b9 112.70109 1 3 7 N-C-H
364 BEND b10 118.47497 4 3 7 C-C-H
365 BEND b11 112.52120 6 3 7 H-C-H
366 BEND b12 106.46555 3 4 8 C-C-H
367 BEND b13 108.73503 5 4 8 H-C-H
368 Torsions:
369 TORS t1 -93.18993 2 1 3 4 H-N-C-C
370 TORS t2 17.47005 5 1 3 4 H-N-C-C
371 TORS t3 -16.86863 1 3 4 5 N-C-C-H
372 TORS t4 92.81751 1 3 4 8 N-C-C-H
373 TORS t5 88.89058 2 1 5 4 H-N-H-C
374 TORS t6 -20.23919 3 1 5 4 C-N-H-C
375 TORS t7 19.86687 3 4 5 1 C-C-H-N
376 TORS t8 -87.68218 8 4 5 1 H-C-H-N
377 Out of Plane:
378 OUT o1 63.48435 2 1 3 5 H-N-C-H
379 OUT o2 -64.54715 8 4 3 5 H-C-C-H
380 Followed:
381 SUM -0.0771336771
382 1.0000000000 STRE 1.23568 1 5 N-H
383 -1.0000000000 STRE 1.27650 4 5 C-H
384
385 SymmMolecularCoor Parameters:
386 change_coordinates = no
387 transform_hessian = yes
388 max_kappa2 = 10.000000
389
390 GaussianBasisSet:
391 nbasis = 20
392 nshell = 11
393 nprim = 33
394 name = "STO-3G"
395 SCF Parameters:
396 maxiter = 40
397 density_reset_frequency = 10
398 level_shift = 0.000000
399
400 CLSCF Parameters:
401 charge = 0
402 ndocc = 12
403 docc = [ 12 ]
404
405 CPU Wall
406mpqc: 1.57 1.57
407 calc: 1.51 1.51
408 compute gradient: 1.00 0.99
409 nuc rep: 0.00 0.00
410 one electron gradient: 0.07 0.08
411 overlap gradient: 0.03 0.02
412 two electron gradient: 0.90 0.89
413 contribution: 0.82 0.81
414 start thread: 0.81 0.81
415 stop thread: 0.00 0.00
416 setup: 0.08 0.08
417 vector: 0.43 0.44
418 density: 0.00 0.00
419 evals: 0.01 0.01
420 extrap: 0.02 0.02
421 fock: 0.36 0.35
422 accum: 0.00 0.00
423 ao_gmat: 0.32 0.34
424 start thread: 0.32 0.34
425 stop thread: 0.00 0.00
426 init pmax: 0.00 0.00
427 local data: 0.00 0.00
428 setup: 0.00 0.00
429 sum: 0.00 0.00
430 symm: 0.02 0.01
431 input: 0.06 0.05
432
433 End Time: Sun Jan 9 18:51:19 2005
434
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