1
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
3
MPQC: Massively Parallel Quantum Chemistry
4
Version 2.1.0-alpha-gcc3
6
Machine: i686-pc-linux-gnu
7
User: cljanss@aros.ca.sandia.gov
8
Start Time: Sat Apr 6 14:01:37 2002
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.
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Molecule: setting point group to c2v
17
IntCoorGen: generated 3 coordinates.
18
Forming optimization coordinates:
19
SymmMolecularCoor::form_variable_coordinates()
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expected 3 coordinates
21
found 2 variable coordinates
22
found 0 constant coordinates
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
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USCF::init: total charge = 0
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Starting from core Hamiltonian guess
30
Using symmetric orthogonalization.
32
Maximum orthogonalization residual = 1.94235
33
Minimum orthogonalization residual = 0.275215
37
USCF::init: total charge = 0
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Projecting guess wavefunction into the present basis set
41
SCF::compute: energy accuracy = 1.0000000e-06
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nuclear repulsion energy = 6.0605491858
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iter 1 energy = -38.1820699187 delta = 5.64824e-01
46
iter 2 energy = -38.4003011385 delta = 1.24674e-01
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iter 3 energy = -38.4180544451 delta = 4.28738e-02
48
iter 4 energy = -38.4207818964 delta = 1.77645e-02
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iter 5 energy = -38.4210039537 delta = 4.15403e-03
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iter 6 energy = -38.4210309242 delta = 1.17802e-03
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iter 7 energy = -38.4210325834 delta = 2.78023e-04
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iter 8 energy = -38.4210326590 delta = 6.34829e-05
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iter 9 energy = -38.4210326633 delta = 1.34588e-05
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iter 10 energy = -38.4210326648 delta = 5.94892e-06
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iter 11 energy = -38.4210326652 delta = 3.49557e-06
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total scf energy = -38.4210326652
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Projecting the guess density.
64
The number of electrons in the guess density = 5
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 4.63968
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Minimum orthogonalization residual = 0.0296946
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The number of electrons in the projected density = 4.99258
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Projecting the guess density.
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The number of electrons in the guess density = 3
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The number of electrons in the projected density = 2.99826
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matrixkit = <ReplSCMatrixKit>
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filename = input_uhfch2opt
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restart_file = input_uhfch2opt.ckpt
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SCF::compute: energy accuracy = 1.0000000e-06
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nuclear repulsion energy = 6.0605491858
99
iter 1 energy = -38.8387714381 delta = 1.79613e-01
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iter 2 energy = -38.8954139167 delta = 2.21068e-02
101
iter 3 energy = -38.9018480424 delta = 6.51394e-03
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iter 4 energy = -38.9035861149 delta = 3.97300e-03
103
iter 5 energy = -38.9039210072 delta = 2.09664e-03
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iter 6 energy = -38.9039523984 delta = 6.11878e-04
105
iter 7 energy = -38.9039568932 delta = 1.73667e-04
106
iter 8 energy = -38.9039583618 delta = 6.25609e-05
107
iter 9 energy = -38.9039588835 delta = 3.09399e-05
108
iter 10 energy = -38.9039590343 delta = 2.30625e-05
109
iter 11 energy = -38.9039588074 delta = 1.16592e-05
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iter 12 energy = -38.9039588082 delta = 1.98563e-06
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<S^2>exact = 2.000000
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total scf energy = -38.9039588082
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SCF::compute: gradient accuracy = 1.0000000e-04
120
1 C 0.0000000000 0.0000000000 -0.0723437546
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2 H -0.0000000000 -0.0098596415 0.0361718773
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3 H -0.0000000000 0.0098596415 0.0361718773
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Max Gradient : 0.0723437546 0.0001000000 no
125
Max Displacement : 0.1631551167 0.0001000000 no
126
Gradient*Displace: 0.0199812367 0.0001000000 no
128
taking step of size 0.267137
130
UHF: changing atomic coordinates:
131
Molecular formula: CH2
132
molecule<Molecule>: (
135
{ n atoms geometry }={
136
1 C [ 0.0000000000 0.0000000000 -0.0137567358]
137
2 H [ -0.0000000000 0.9180872040 0.5527363005]
138
3 H [ -0.0000000000 -0.9180872040 0.5527363005]
142
12.00000 1.00783 1.00783
144
SCF::compute: energy accuracy = 5.4104318e-07
146
nuclear repulsion energy = 6.1745107878
148
Using symmetric orthogonalization.
150
Maximum orthogonalization residual = 4.64406
151
Minimum orthogonalization residual = 0.0315744
152
iter 1 energy = -38.9118588251 delta = 1.76426e-01
153
iter 2 energy = -38.9170880649 delta = 6.33353e-03
154
iter 3 energy = -38.9176772290 delta = 2.45920e-03
155
iter 4 energy = -38.9178222790 delta = 1.20300e-03
156
iter 5 energy = -38.9178640234 delta = 6.58936e-04
157
iter 6 energy = -38.9178719888 delta = 3.15406e-04
158
iter 7 energy = -38.9178725731 delta = 1.02172e-04
159
iter 8 energy = -38.9178726042 delta = 2.96979e-05
160
iter 9 energy = -38.9178726066 delta = 7.77832e-06
161
iter 10 energy = -38.9178726069 delta = 2.02350e-06
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<S^2>exact = 2.000000
166
total scf energy = -38.9178726069
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SCF::compute: gradient accuracy = 5.4104318e-05
171
1 C 0.0000000000 -0.0000000000 -0.0281975700
172
2 H -0.0000000000 -0.0059669031 0.0140987850
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3 H -0.0000000000 0.0059669031 0.0140987850
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Max Gradient : 0.0281975700 0.0001000000 no
176
Max Displacement : 0.1186744440 0.0001000000 no
177
Gradient*Displace: 0.0060138230 0.0001000000 no
179
taking step of size 0.193980
181
UHF: changing atomic coordinates:
182
Molecular formula: CH2
183
molecule<Molecule>: (
186
{ n atoms geometry }={
187
1 C [ 0.0000000000 0.0000000000 0.0490430801]
188
2 H [ -0.0000000000 0.9621783344 0.5213363926]
189
3 H [ -0.0000000000 -0.9621783344 0.5213363926]
193
12.00000 1.00783 1.00783
195
SCF::compute: energy accuracy = 2.5150530e-07
197
nuclear repulsion energy = 6.1994809536
199
Using symmetric orthogonalization.
201
Maximum orthogonalization residual = 4.63046
202
Minimum orthogonalization residual = 0.0342926
203
iter 1 energy = -38.9178860785 delta = 1.75832e-01
204
iter 2 energy = -38.9208696990 delta = 3.92458e-03
205
iter 3 energy = -38.9212177640 delta = 1.74511e-03
206
iter 4 energy = -38.9213136287 delta = 9.88672e-04
207
iter 5 energy = -38.9213425432 delta = 6.25049e-04
208
iter 6 energy = -38.9213463996 delta = 2.73717e-04
209
iter 7 energy = -38.9213466611 delta = 1.00625e-04
210
iter 8 energy = -38.9213467090 delta = 2.82291e-05
211
iter 9 energy = -38.9213467192 delta = 7.50091e-06
212
iter 10 energy = -38.9213467203 delta = 1.49340e-06
213
iter 11 energy = -38.9213467192 delta = 6.16367e-07
214
iter 12 energy = -38.9213467193 delta = 3.80071e-07
216
<S^2>exact = 2.000000
219
total scf energy = -38.9213467193
221
SCF::compute: gradient accuracy = 2.5150530e-05
224
1 C 0.0000000000 0.0000000000 -0.0050555497
225
2 H -0.0000000000 -0.0013464442 0.0025277749
226
3 H -0.0000000000 0.0013464442 0.0025277749
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Max Gradient : 0.0050555497 0.0001000000 no
229
Max Displacement : 0.0273343395 0.0001000000 no
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Gradient*Displace: 0.0002569674 0.0001000000 no
232
taking step of size 0.044419
234
UHF: changing atomic coordinates:
235
Molecular formula: CH2
236
molecule<Molecule>: (
239
{ n atoms geometry }={
240
1 C [ 0.0000000000 0.0000000000 0.0635077906]
241
2 H [ -0.0000000000 0.9719413575 0.5141040373]
242
3 H [ -0.0000000000 -0.9719413575 0.5141040373]
246
12.00000 1.00783 1.00783
248
SCF::compute: energy accuracy = 5.1002684e-08
250
nuclear repulsion energy = 6.1996632888
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Using symmetric orthogonalization.
254
Maximum orthogonalization residual = 4.62602
255
Minimum orthogonalization residual = 0.0349674
256
iter 1 energy = -38.9212964375 delta = 1.75234e-01
257
iter 2 energy = -38.9214637894 delta = 8.84746e-04
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iter 3 energy = -38.9214849054 delta = 4.21130e-04
259
iter 4 energy = -38.9214911212 delta = 2.57017e-04
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iter 5 energy = -38.9214929992 delta = 1.71782e-04
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iter 6 energy = -38.9214931889 delta = 6.62283e-05
262
iter 7 energy = -38.9214903619 delta = 2.50671e-05
263
iter 8 energy = -38.9214903652 delta = 6.72550e-06
264
iter 9 energy = -38.9214903658 delta = 1.51030e-06
265
iter 10 energy = -38.9214903660 delta = 7.50220e-07
266
iter 11 energy = -38.9214932090 delta = 2.76207e-07
267
iter 12 energy = -38.9214932090 delta = 9.41739e-08
268
iter 13 energy = -38.9214932090 delta = 6.49132e-08
269
iter 14 energy = -38.9214932090 delta = 1.40145e-07
271
<S^2>exact = 2.000000
274
total scf energy = -38.9214932090
276
SCF::compute: gradient accuracy = 5.1002684e-06
279
1 C 0.0000000000 -0.0000000000 -0.0008445136
280
2 H -0.0000000000 -0.0001010795 0.0004222568
281
3 H -0.0000000000 0.0001010795 0.0004222568
283
Max Gradient : 0.0008445136 0.0001000000 no
284
Max Displacement : 0.0049450047 0.0001000000 no
285
Gradient*Displace: 0.0000068353 0.0001000000 yes
287
taking step of size 0.007861
289
UHF: changing atomic coordinates:
290
Molecular formula: CH2
291
molecule<Molecule>: (
294
{ n atoms geometry }={
295
1 C [ 0.0000000000 0.0000000000 0.0661245746]
296
2 H [ -0.0000000000 0.9734363761 0.5127956453]
297
3 H [ -0.0000000000 -0.9734363761 0.5127956453]
301
12.00000 1.00783 1.00783
303
SCF::compute: energy accuracy = 6.8779069e-09
305
nuclear repulsion energy = 6.2008302171
307
Using symmetric orthogonalization.
309
Maximum orthogonalization residual = 4.62567
310
Minimum orthogonalization residual = 0.0350676
311
iter 1 energy = -38.9214903824 delta = 1.75103e-01
312
iter 2 energy = -38.9214957589 delta = 1.65377e-04
313
iter 3 energy = -38.9214964655 delta = 7.93117e-05
314
iter 4 energy = -38.9214966794 delta = 4.87728e-05
315
iter 5 energy = -38.9214967447 delta = 3.19880e-05
316
iter 6 energy = -38.9214967528 delta = 1.34212e-05
317
iter 7 energy = -38.9214967535 delta = 5.10195e-06
318
iter 8 energy = -38.9214967536 delta = 1.40202e-06
319
iter 9 energy = -38.9214967536 delta = 3.47514e-07
320
iter 10 energy = -38.9214967536 delta = 7.76211e-08
321
iter 11 energy = -38.9214967536 delta = 5.30724e-08
322
iter 12 energy = -38.9214967536 delta = 3.49585e-08
323
iter 13 energy = -38.9214967536 delta = 1.20331e-08
325
<S^2>exact = 2.000000
328
total scf energy = -38.9214967536
330
SCF::compute: gradient accuracy = 6.8779069e-07
333
1 C 0.0000000000 0.0000000000 -0.0000068158
334
2 H -0.0000000000 -0.0000388572 0.0000034079
335
3 H -0.0000000000 0.0000388572 0.0000034079
337
Max Gradient : 0.0000388572 0.0001000000 yes
338
Max Displacement : 0.0002372060 0.0001000000 no
339
Gradient*Displace: 0.0000000204 0.0001000000 yes
341
taking step of size 0.000380
343
UHF: changing atomic coordinates:
344
Molecular formula: CH2
345
molecule<Molecule>: (
348
{ n atoms geometry }={
349
1 C [ 0.0000000000 0.0000000000 0.0662256311]
350
2 H [ -0.0000000000 0.9735619001 0.5127451171]
351
3 H [ -0.0000000000 -0.9735619001 0.5127451171]
355
12.00000 1.00783 1.00783
357
SCF::compute: energy accuracy = 5.7704641e-10
359
nuclear repulsion energy = 6.2005134937
361
Using symmetric orthogonalization.
363
Maximum orthogonalization residual = 4.62552
364
Minimum orthogonalization residual = 0.0350774
365
iter 1 energy = -38.9214967472 delta = 1.75074e-01
366
iter 2 energy = -38.9214967607 delta = 8.17012e-06
367
iter 3 energy = -38.9214967621 delta = 2.90098e-06
368
iter 4 energy = -38.9214967624 delta = 1.56280e-06
369
iter 5 energy = -38.9214967626 delta = 1.12024e-06
370
iter 6 energy = -38.9214967626 delta = 6.52077e-07
371
iter 7 energy = -38.9214967626 delta = 2.76352e-07
372
iter 8 energy = -38.9214967626 delta = 1.01762e-07
373
iter 9 energy = -38.9214967626 delta = 2.48457e-08
374
iter 10 energy = -38.9214967626 delta = 7.23859e-09
375
iter 11 energy = -38.9214967626 delta = 6.90695e-09
376
iter 12 energy = -38.9214967626 delta = 6.68513e-09
377
iter 13 energy = -38.9214967626 delta = 5.23641e-09
378
iter 14 energy = -38.9214967626 delta = 3.01457e-09
379
iter 15 energy = -38.9214967626 delta = 1.40280e-09
381
<S^2>exact = 2.000000
384
total scf energy = -38.9214967626
386
SCF::compute: gradient accuracy = 5.7704641e-08
389
1 C 0.0000000000 0.0000000000 -0.0000075184
390
2 H -0.0000000000 0.0000095430 0.0000037592
391
3 H -0.0000000000 -0.0000095430 0.0000037592
393
Max Gradient : 0.0000095430 0.0001000000 yes
394
Max Displacement : 0.0000244396 0.0001000000 yes
395
Gradient*Displace: 0.0000000005 0.0001000000 yes
397
All convergence criteria have been met.
398
The optimization has converged.
400
Value of the MolecularEnergy: -38.9214967626
403
value_accuracy = 1.626125e-10 (5.770464e-10) (computed)
404
gradient_accuracy = 1.626125e-08 (5.770464e-08) (computed)
405
hessian_accuracy = 0.000000e+00 (1.000000e-04)
407
Molecular Coordinates:
408
IntMolecularCoor Parameters:
414
symmetry_tolerance = 1.000000e-05
415
simple_tolerance = 1.000000e-03
416
coordinate_tolerance = 1.000000e-07
417
have_fixed_values = 0
418
max_update_steps = 100
419
max_update_disp = 0.500000
420
have_fixed_values = 0
422
Molecular formula: CH2
423
molecule<Molecule>: (
426
{ n atoms geometry }={
427
1 C [ 0.0000000000 0.0000000000 0.0662256311]
428
2 H [ -0.0000000000 0.9735619001 0.5127451171]
429
3 H [ -0.0000000000 -0.9735619001 0.5127451171]
433
12.00000 1.00783 1.00783
436
STRE s1 1.07107 1 2 C-H
437
STRE s2 1.07107 1 3 C-H
439
BEND b1 130.72334 2 1 3 H-C-H
441
SymmMolecularCoor Parameters:
442
change_coordinates = no
443
transform_hessian = yes
444
max_kappa2 = 10.000000
451
Natural Population Analysis:
452
n atom charge ne(S) ne(P) ne(D)
453
1 C -0.225970 3.254579 2.965977 0.005413
454
2 H 0.112985 0.887015
455
3 H 0.112985 0.887015
459
density_reset_frequency = 10
460
level_shift = 0.250000
462
UnrestrictedSCF Parameters:
473
compute gradient: 0.66 0.69
475
one electron gradient: 0.11 0.09
476
overlap gradient: 0.04 0.03
477
two electron gradient: 0.51 0.56
483
start thread: 0.21 0.19
484
stop thread: 0.00 0.01
491
start thread: 0.01 0.00
492
stop thread: 0.00 0.00
494
End Time: Sat Apr 6 14:01:40 2002