2
MPQC: Massively Parallel Quantum Chemistry
3
Version 2.1.0-alpha-gcc3
5
Machine: i686-pc-linux-gnu
6
User: cljanss@aros.ca.sandia.gov
7
Start Time: Sat Apr 6 14:18:38 2002
9
Using ProcMessageGrp for message passing (number of nodes = 1).
10
Using PthreadThreadGrp for threading (number of threads = 2).
11
Using ProcMemoryGrp for distributed shared memory.
12
Total number of processors = 2
13
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
15
IntCoorGen: generated 116 coordinates.
16
Forming optimization coordinates:
17
SymmMolecularCoor::form_variable_coordinates()
18
expected 42 coordinates
19
found 2 variable coordinates
20
found 0 constant coordinates
21
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
22
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
24
CLSCF::init: total charge = 0
26
Starting from core Hamiltonian guess
28
Using symmetric orthogonalization.
30
Maximum orthogonalization residual = 3.1974
31
Minimum orthogonalization residual = 0.16589
35
CLSCF::init: total charge = 0
37
Using symmetric orthogonalization.
39
Maximum orthogonalization residual = 3.1974
40
Minimum orthogonalization residual = 0.16589
41
Using guess wavefunction as starting vector
43
SCF::compute: energy accuracy = 1.0000000e-06
45
integral intermediate storage = 597256 bytes
46
integral cache = 31383928 bytes
47
nuclear repulsion energy = 370.7642087535
50
iter 1 energy = -302.6043980693 delta = 2.36348e-01
52
iter 2 energy = -303.7280142656 delta = 5.49603e-02
54
iter 3 energy = -303.7785891528 delta = 1.63089e-02
56
iter 4 energy = -303.7806019414 delta = 4.42027e-03
58
iter 5 energy = -303.7806137965 delta = 3.49229e-04
60
iter 6 energy = -303.7806158906 delta = 3.93950e-05
62
iter 7 energy = -303.7806141568 delta = 4.54920e-06
64
HOMO is 7 B1 = -0.341422
65
LUMO is 10 A1 = 0.482080
67
total scf energy = -303.7806141568
72
Molecular formula C8H8
75
matrixkit = <ReplSCMatrixKit>
76
filename = symm1_cubmp284sto3gc2v
77
restart_file = symm1_cubmp284sto3gc2v.ckpt
88
Entered memgrp based MP2 routine
90
Memory available per node: 32000000 Bytes
91
Static memory used per node: 48784 Bytes
92
Total memory used per node: 10629776 Bytes
93
Memory required for one pass: 10629776 Bytes
94
Minimum memory required: 583184 Bytes
96
npass rest nbasis nshell nfuncmax
101
SCF::compute: energy accuracy = 1.0000000e-08
103
integral intermediate storage = 597256 bytes
104
integral cache = 31383928 bytes
105
nuclear repulsion energy = 370.7642087535
108
iter 1 energy = -303.7848973616 delta = 2.44492e-01
110
iter 2 energy = -303.7804452139 delta = 1.15703e-03
112
iter 3 energy = -303.7805651244 delta = 5.13521e-04
114
iter 4 energy = -303.7805956447 delta = 2.22726e-04
116
iter 5 energy = -303.7806026942 delta = 1.12994e-04
118
iter 6 energy = -303.7806064174 delta = 5.38953e-05
120
iter 7 energy = -303.7806144429 delta = 2.57013e-04
122
iter 8 energy = -303.7806141568 delta = 6.24475e-07
124
iter 9 energy = -303.7806141557 delta = 3.11951e-07
126
iter 10 energy = -303.7806141568 delta = 4.57174e-08
128
HOMO is 5 A2 = -0.341422
129
LUMO is 10 A1 = 0.482080
131
total scf energy = -303.7806141568
132
NOTE: There are degenerate orbitals within an irrep. This will make
133
some diagnostics, such as the largest amplitude, nonunique.
134
NOTE: There are degenerate orbitals within an irrep. This will make
135
some diagnostics, such as the largest amplitude, nonunique.
137
WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.134653 au
140
Memory used for integral intermediates: 1246184 Bytes
141
Memory used for integral storage: 10110804 Bytes
142
Size of global distributed array: 10321920 Bytes
144
Begin loop over shells (erep, 1.+2. q.t.)
145
working on shell pair ( 0 0), 0.7% complete
146
working on shell pair ( 7 2), 10.7% complete
147
working on shell pair ( 10 5), 20.7% complete
148
working on shell pair ( 12 12), 30.7% complete
149
working on shell pair ( 15 0), 40.7% complete
150
working on shell pair ( 16 14), 50.7% complete
151
working on shell pair ( 18 9), 60.7% complete
152
working on shell pair ( 20 0), 70.7% complete
153
working on shell pair ( 21 9), 80.7% complete
154
working on shell pair ( 22 17), 90.7% complete
155
End of loop over shells
160
Begin third and fourth q.b.t.
161
working on shell pair ( 0 0), 0.7% complete
162
working on shell pair ( 7 2), 10.7% complete
163
working on shell pair ( 10 5), 20.7% complete
164
working on shell pair ( 12 12), 30.7% complete
165
working on shell pair ( 15 0), 40.7% complete
166
working on shell pair ( 16 14), 50.7% complete
167
working on shell pair ( 18 9), 60.7% complete
168
working on shell pair ( 20 0), 70.7% complete
169
working on shell pair ( 21 9), 80.7% complete
170
working on shell pair ( 22 17), 90.7% complete
171
End of third and fourth q.b.t.
174
Largest first order coefficients (unique):
175
1 -0.02106984 7 A1 7 A1 -> 8 B1 8 B1 (+-+-)
176
2 -0.01933543 8 A1 8 A1 -> 10 A1 10 A1 (+-+-)
177
3 -0.01923135 6 B2 6 B2 -> 9 A2 9 A2 (+-+-)
178
4 -0.01813646 6 B1 6 B1 -> 9 B2 9 B2 (+-+-)
179
5 -0.01813646 6 B2 6 B2 -> 9 B1 9 B1 (+-+-)
180
6 -0.01813646 9 A1 9 A1 -> 6 A2 6 A2 (+-+-)
181
7 -0.01784773 9 A1 9 A1 -> 10 A2 10 A2 (+-+-)
182
8 -0.01709538 8 A1 8 A1 -> 9 B2 9 B2 (+-+-)
183
9 0.01595292 9 A1 7 A1 -> 10 A2 6 A2 (+-+-)
184
10 -0.01557671 7 A1 7 A1 -> 6 A2 6 A2 (+-+-)
186
RHF energy [au]: -303.780614156844
187
MP2 correlation energy [au]: -0.288087024544
188
MP2 energy [au]: -304.068701181388
191
S2 matrix 1-norm = 0.00568460
192
S2 matrix inf-norm = 0.00914195
193
S2 diagnostic = 0.00196912
195
Largest S2 values (unique determinants):
196
1 0.00530442 5 B2 -> 8 B2
197
2 -0.00530442 5 B1 -> 8 B1
198
3 -0.00530442 6 A1 -> 10 A1
199
4 0.00383754 6 A1 -> 12 A1
200
5 -0.00383754 5 B2 -> 10 B2
201
6 -0.00383754 5 B1 -> 10 B1
202
7 -0.00227846 4 B1 -> 11 B1
203
8 0.00227846 4 B2 -> 11 B2
204
9 -0.00227846 3 A2 -> 7 A2
205
10 -0.00211178 4 A2 -> 8 A2
209
CPHF: iter = 1 rms(P) = 0.0078864202 eps = 0.0000000100
210
CPHF: iter = 2 rms(P) = 0.0003893900 eps = 0.0000000100
211
CPHF: iter = 3 rms(P) = 0.0000206780 eps = 0.0000000100
212
CPHF: iter = 4 rms(P) = 0.0000009317 eps = 0.0000000100
213
CPHF: iter = 5 rms(P) = 0.0000000646 eps = 0.0000000100
214
CPHF: iter = 6 rms(P) = 0.0000000026 eps = 0.0000000100
216
Total MP2 gradient [au]:
217
1 H -0.0002215422 -0.0002215422 -0.0002215422
218
2 H 0.0002215422 0.0002215422 -0.0002215422
219
3 H -0.0002215422 0.0002215422 0.0002215422
220
4 H 0.0002215422 -0.0002215422 0.0002215422
221
5 H 0.0002215422 0.0002215422 0.0002215422
222
6 H -0.0002215422 -0.0002215422 0.0002215422
223
7 H 0.0002215422 -0.0002215422 -0.0002215422
224
8 H -0.0002215422 0.0002215422 -0.0002215422
225
9 C -0.0257514300 -0.0257514300 -0.0257514300
226
10 C 0.0257514300 0.0257514300 -0.0257514300
227
11 C -0.0257514300 0.0257514300 0.0257514300
228
12 C 0.0257514300 -0.0257514300 0.0257514300
229
13 C 0.0257514300 0.0257514300 0.0257514300
230
14 C -0.0257514300 -0.0257514300 0.0257514300
231
15 C 0.0257514300 -0.0257514300 -0.0257514300
232
16 C -0.0257514300 0.0257514300 -0.0257514300
234
Value of the MolecularEnergy: -304.0687011814
237
Gradient of the MolecularEnergy:
243
value_accuracy = 1.518820e-07 (1.000000e-06) (computed)
244
gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
245
hessian_accuracy = 0.000000e+00 (1.000000e-04)
247
Molecular Coordinates:
248
IntMolecularCoor Parameters:
250
scale_bonds = 1.0000000000
251
scale_bends = 1.0000000000
252
scale_tors = 1.0000000000
253
scale_outs = 1.0000000000
254
symmetry_tolerance = 1.000000e-05
255
simple_tolerance = 1.000000e-03
256
coordinate_tolerance = 1.000000e-07
257
have_fixed_values = 0
258
max_update_steps = 100
259
max_update_disp = 0.500000
260
have_fixed_values = 0
262
Molecular formula: C8H8
263
molecule<Molecule>: (
266
{ n atoms geometry }={
267
1 H [ 1.4040000000 1.4040000000 1.4040000000]
268
2 H [ -1.4040000000 -1.4040000000 1.4040000000]
269
3 H [ 1.4040000000 -1.4040000000 -1.4040000000]
270
4 H [ -1.4040000000 1.4040000000 -1.4040000000]
271
5 H [ -1.4040000000 -1.4040000000 -1.4040000000]
272
6 H [ 1.4040000000 1.4040000000 -1.4040000000]
273
7 H [ -1.4040000000 1.4040000000 1.4040000000]
274
8 H [ 1.4040000000 -1.4040000000 1.4040000000]
275
9 C [ 0.7760000000 0.7760000000 0.7760000000]
276
10 C [ -0.7760000000 -0.7760000000 0.7760000000]
277
11 C [ 0.7760000000 -0.7760000000 -0.7760000000]
278
12 C [ -0.7760000000 0.7760000000 -0.7760000000]
279
13 C [ -0.7760000000 -0.7760000000 -0.7760000000]
280
14 C [ 0.7760000000 0.7760000000 -0.7760000000]
281
15 C [ -0.7760000000 0.7760000000 0.7760000000]
282
16 C [ 0.7760000000 -0.7760000000 0.7760000000]
286
1.00783 1.00783 1.00783 1.00783 1.00783
287
1.00783 1.00783 1.00783 12.00000 12.00000
288
12.00000 12.00000 12.00000 12.00000 12.00000
292
STRE s1 1.08773 1 9 H-C
293
STRE s2 1.08773 2 10 H-C
294
STRE s3 1.08773 3 11 H-C
295
STRE s4 1.08773 4 12 H-C
296
STRE s5 1.08773 5 13 H-C
297
STRE s6 1.55200 10 13 C-C
298
STRE s7 1.55200 11 13 C-C
299
STRE s8 1.55200 12 13 C-C
300
STRE s9 1.08773 6 14 H-C
301
STRE s10 1.55200 9 14 C-C
302
STRE s11 1.55200 11 14 C-C
303
STRE s12 1.55200 12 14 C-C
304
STRE s13 1.08773 7 15 H-C
305
STRE s14 1.55200 9 15 C-C
306
STRE s15 1.55200 10 15 C-C
307
STRE s16 1.55200 12 15 C-C
308
STRE s17 1.08773 8 16 H-C
309
STRE s18 1.55200 9 16 C-C
310
STRE s19 1.55200 10 16 C-C
311
STRE s20 1.55200 11 16 C-C
313
BEND b1 125.26439 6 14 9 H-C-C
314
BEND b2 125.26439 7 15 9 H-C-C
315
BEND b3 125.26439 8 16 9 H-C-C
316
BEND b4 125.26439 5 13 10 H-C-C
317
BEND b5 125.26439 7 15 10 H-C-C
318
BEND b6 90.00000 9 15 10 C-C-C
319
BEND b7 125.26439 8 16 10 H-C-C
320
BEND b8 90.00000 9 16 10 C-C-C
321
BEND b9 125.26439 5 13 11 H-C-C
322
BEND b10 90.00000 10 13 11 C-C-C
323
BEND b11 125.26439 6 14 11 H-C-C
324
BEND b12 90.00000 9 14 11 C-C-C
325
BEND b13 125.26439 8 16 11 H-C-C
326
BEND b14 90.00000 9 16 11 C-C-C
327
BEND b15 90.00000 10 16 11 C-C-C
328
BEND b16 125.26439 5 13 12 H-C-C
329
BEND b17 90.00000 10 13 12 C-C-C
330
BEND b18 90.00000 11 13 12 C-C-C
331
BEND b19 125.26439 6 14 12 H-C-C
332
BEND b20 90.00000 9 14 12 C-C-C
333
BEND b21 90.00000 11 14 12 C-C-C
334
BEND b22 125.26439 7 15 12 H-C-C
335
BEND b23 90.00000 9 15 12 C-C-C
336
BEND b24 90.00000 10 15 12 C-C-C
337
BEND b25 125.26439 2 10 13 H-C-C
338
BEND b26 125.26439 3 11 13 H-C-C
339
BEND b27 125.26439 4 12 13 H-C-C
340
BEND b28 125.26439 1 9 14 H-C-C
341
BEND b29 125.26439 3 11 14 H-C-C
342
BEND b30 90.00000 13 11 14 C-C-C
343
BEND b31 125.26439 4 12 14 H-C-C
344
BEND b32 90.00000 13 12 14 C-C-C
345
BEND b33 125.26439 1 9 15 H-C-C
346
BEND b34 90.00000 14 9 15 C-C-C
347
BEND b35 125.26439 2 10 15 H-C-C
348
BEND b36 90.00000 13 10 15 C-C-C
349
BEND b37 125.26439 4 12 15 H-C-C
350
BEND b38 90.00000 13 12 15 C-C-C
351
BEND b39 90.00000 14 12 15 C-C-C
352
BEND b40 125.26439 1 9 16 H-C-C
353
BEND b41 90.00000 14 9 16 C-C-C
354
BEND b42 90.00000 15 9 16 C-C-C
355
BEND b43 125.26439 2 10 16 H-C-C
356
BEND b44 90.00000 13 10 16 C-C-C
357
BEND b45 90.00000 15 10 16 C-C-C
358
BEND b46 125.26439 3 11 16 H-C-C
359
BEND b47 90.00000 13 11 16 C-C-C
360
BEND b48 90.00000 14 11 16 C-C-C
362
TORS t1 90.00000 15 10 13 11 C-C-C-C
363
TORS t2 -0.00000 16 10 13 11 C-C-C-C
364
TORS t3 -0.00000 15 10 13 12 C-C-C-C
365
TORS t4 -90.00000 16 10 13 12 C-C-C-C
366
TORS t5 -90.00000 14 11 13 10 C-C-C-C
367
TORS t6 -0.00000 16 11 13 10 C-C-C-C
368
TORS t7 -0.00000 14 11 13 12 C-C-C-C
369
TORS t8 90.00000 16 11 13 12 C-C-C-C
370
TORS t9 90.00000 14 12 13 10 C-C-C-C
371
TORS t10 -0.00000 15 12 13 10 C-C-C-C
372
TORS t11 -0.00000 14 12 13 11 C-C-C-C
373
TORS t12 -90.00000 15 12 13 11 C-C-C-C
374
TORS t13 -90.00000 15 9 14 11 C-C-C-C
375
TORS t14 -0.00000 16 9 14 11 C-C-C-C
376
TORS t15 -0.00000 15 9 14 12 C-C-C-C
377
TORS t16 90.00000 16 9 14 12 C-C-C-C
378
TORS t17 90.00000 13 11 14 9 C-C-C-C
379
TORS t18 -0.00000 16 11 14 9 C-C-C-C
380
TORS t19 -0.00000 13 11 14 12 C-C-C-C
381
TORS t20 -90.00000 16 11 14 12 C-C-C-C
382
TORS t21 -90.00000 13 12 14 9 C-C-C-C
383
TORS t22 -0.00000 15 12 14 9 C-C-C-C
384
TORS t23 -0.00000 13 12 14 11 C-C-C-C
385
TORS t24 90.00000 15 12 14 11 C-C-C-C
386
TORS t25 90.00000 14 9 15 10 C-C-C-C
387
TORS t26 -0.00000 16 9 15 10 C-C-C-C
388
TORS t27 -0.00000 14 9 15 12 C-C-C-C
389
TORS t28 -90.00000 16 9 15 12 C-C-C-C
390
TORS t29 -90.00000 13 10 15 9 C-C-C-C
391
TORS t30 -0.00000 16 10 15 9 C-C-C-C
392
TORS t31 -0.00000 13 10 15 12 C-C-C-C
393
TORS t32 90.00000 16 10 15 12 C-C-C-C
394
TORS t33 90.00000 13 12 15 9 C-C-C-C
395
TORS t34 -0.00000 14 12 15 9 C-C-C-C
396
TORS t35 -0.00000 13 12 15 10 C-C-C-C
397
TORS t36 -90.00000 14 12 15 10 C-C-C-C
398
TORS t37 -90.00000 14 9 16 10 C-C-C-C
399
TORS t38 -0.00000 15 9 16 10 C-C-C-C
400
TORS t39 -0.00000 14 9 16 11 C-C-C-C
401
TORS t40 90.00000 15 9 16 11 C-C-C-C
402
TORS t41 90.00000 13 10 16 9 C-C-C-C
403
TORS t42 -0.00000 15 10 16 9 C-C-C-C
404
TORS t43 -0.00000 13 10 16 11 C-C-C-C
405
TORS t44 -90.00000 15 10 16 11 C-C-C-C
406
TORS t45 -90.00000 13 11 16 9 C-C-C-C
407
TORS t46 -0.00000 14 11 16 9 C-C-C-C
408
TORS t47 -0.00000 13 11 16 10 C-C-C-C
409
TORS t48 90.00000 14 11 16 10 C-C-C-C
411
SymmMolecularCoor Parameters:
412
change_coordinates = no
413
transform_hessian = yes
414
max_kappa2 = 10.000000
421
Reference Wavefunction:
423
value_accuracy = 1.518820e-09 (1.000000e-08) (computed)
424
gradient_accuracy = 0.000000e+00 (1.000000e-06)
425
hessian_accuracy = 0.000000e+00 (1.000000e-04)
428
Molecular formula: C8H8
429
molecule<Molecule>: (
432
{ n atoms geometry }={
433
1 H [ 1.4040000000 1.4040000000 1.4040000000]
434
2 H [ -1.4040000000 -1.4040000000 1.4040000000]
435
3 H [ 1.4040000000 -1.4040000000 -1.4040000000]
436
4 H [ -1.4040000000 1.4040000000 -1.4040000000]
437
5 H [ -1.4040000000 -1.4040000000 -1.4040000000]
438
6 H [ 1.4040000000 1.4040000000 -1.4040000000]
439
7 H [ -1.4040000000 1.4040000000 1.4040000000]
440
8 H [ 1.4040000000 -1.4040000000 1.4040000000]
441
9 C [ 0.7760000000 0.7760000000 0.7760000000]
442
10 C [ -0.7760000000 -0.7760000000 0.7760000000]
443
11 C [ 0.7760000000 -0.7760000000 -0.7760000000]
444
12 C [ -0.7760000000 0.7760000000 -0.7760000000]
445
13 C [ -0.7760000000 -0.7760000000 -0.7760000000]
446
14 C [ 0.7760000000 0.7760000000 -0.7760000000]
447
15 C [ -0.7760000000 0.7760000000 0.7760000000]
448
16 C [ 0.7760000000 -0.7760000000 0.7760000000]
452
1.00783 1.00783 1.00783 1.00783 1.00783
453
1.00783 1.00783 1.00783 12.00000 12.00000
454
12.00000 12.00000 12.00000 12.00000 12.00000
464
density_reset_frequency = 10
465
level_shift = 0.000000
468
charge = 0.0000000000
473
The following keywords in "symm1_cubmp284sto3gc2v.in" were ignored:
474
mpqc:mole:reference:guess_wavefunction:multiplicity
475
mpqc:mole:reference:multiplicity
482
make_gmat for Laj: 0.78 0.78
484
Pab and Wab: 0.00 0.00
485
Pkj and Wkj: 0.72 0.73
486
make_gmat for Wkj: 0.67 0.67
490
hcore contrib.: 0.68 0.68
491
mp2 passes: 21.09 26.77
495
3.qbt+4.qbt+non-sep contrib.: 12.96 17.68
497
Pab and Wab: 0.09 0.09
498
Pkj and Wkj: 0.16 0.16
499
Waj and Laj: 0.13 0.13
500
compute ecorr: 0.02 0.02
501
divide (ia|jb)'s: 0.00 0.01
502
erep+1.qt+2.qt: 6.76 7.71
503
overlap contrib.: 0.08 0.09
504
sep 2PDM contrib.: 9.63 15.89
512
start thread: 1.06 1.07
513
stop thread: 0.00 0.05
515
local data: 0.00 0.01
527
start thread: 0.92 0.96
528
stop thread: 0.00 0.03
530
local data: 0.01 0.00
535
End Time: Sat Apr 6 14:19:30 2002