1
******************************************************************************
2
tstart called on diadem.giga.net
3
Fri Apr 23 15:40:09 2004
10
LABEL = 6-31G** SCF H2O
15
Parsed basis sets from /home/users/crawdad/psi3/xeon/share/pbasis.dat
17
-Geometry before Center-of-Mass shift (a.u.):
19
------------ ----------------- ----------------- -----------------
20
OXYGEN 0.000000000000 0.000000000000 0.000000000000
21
HYDROGEN 0.000000000000 0.000000000000 1.782118622413
22
HYDROGEN 1.713349872280 0.000000000000 -0.490284610720
25
-Rotational constants (cm-1) :
26
A = 29.21536 B = 14.74983 C = 9.80143
27
It is an asymmetric top.
29
-Geometry after Center-of-Mass shift and reorientation (a.u.):
31
------------ ----------------- ----------------- -----------------
32
OXYGEN 0.000000000000 -0.120072753754 0.000000000000
33
HYDROGEN 1.422970856939 0.952820868490 0.000000000000
34
HYDROGEN -1.422970856939 0.952820868490 0.000000000000
37
-SYMMETRY INFORMATION:
38
Computational point group is C2v
39
Number of irr. rep. = 4
41
Number of unique atoms = 2
46
-Basis set on unique center 1:
47
( (S ( 5484.67166000 0.00183107)
48
( 825.23494600 0.01395017)
49
( 188.04695800 0.06844508)
50
( 52.96450000 0.23271434)
51
( 16.89757040 0.47019290)
52
( 5.79963534 0.35852085) )
53
(S ( 15.53961625 -0.11077755)
54
( 3.59993359 -0.14802626)
55
( 1.01376175 1.13076701) )
56
(S ( 0.27000582 1.00000000) )
57
(P ( 15.53961625 0.07087427)
58
( 3.59993359 0.33975284)
59
( 1.01376175 0.72715858) )
60
(P ( 0.27000582 1.00000000) )
61
(D ( 0.80000000 1.00000000) )
64
-Basis set on unique center 2:
65
( (S ( 18.73113696 0.03349460)
66
( 2.82539437 0.23472695)
67
( 0.64012169 0.81375733) )
68
(S ( 0.16127776 1.00000000) )
69
(P ( 1.10000000 1.00000000) )
73
-BASIS SET INFORMATION:
74
Total number of shells = 12
75
Number of primitives = 20
87
-Unique atoms in the canonical coordinate system (a.u.):
89
------------ ----------------- ----------------- -----------------
90
OXYGEN 0.000000000000 0.000000000000 -0.120072753754
91
HYDROGEN 0.000000000000 1.422970856939 0.952820868490
94
-Geometry in the canonical coordinate system (a.u.):
96
------------ ----------------- ----------------- -----------------
97
OXYGEN 0.000000000000 0.000000000000 -0.120072753754
98
HYDROGEN 0.000000000000 1.422970856939 0.952820868490
99
HYDROGEN 0.000000000000 -1.422970856939 0.952820868490
102
-Geometry in the canonical coordinate system (Angstrom):
104
------------ ----------------- ----------------- -----------------
105
OXYGEN 0.000000000000 0.000000000000 -0.063539769512
106
HYDROGEN 0.000000000000 0.753003803482 0.504211125977
107
HYDROGEN 0.000000000000 -0.753003803482 0.504211125977
110
-Geometry in the reference coordinate system (a.u.):
112
------------ ----------------- ----------------- -----------------
113
OXYGEN 0.000000000000 0.000000000000 -0.120072753754
114
HYDROGEN 0.000000000000 1.422970856939 0.952820868490
115
HYDROGEN 0.000000000000 -1.422970856939 0.952820868490
118
--------------------------------------------------------------------------
120
Nuclear Repulsion Energy (a.u.) = 9.329455542090
122
-The Interatomic Distances in angstroms:
127
2 0.9430566 0.0000000
128
3 0.9430566 1.5060076 0.0000000
130
Note: To print *all* bond angles, out-of-plane
131
angles, and torsion angles set print = 3
134
******************************************************************************
135
tstop called on diadem.giga.net
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user time = 0.05 seconds = 0.00 minutes
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system time = 0.01 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
142
tstart called on diadem.giga.net
143
Fri Apr 23 15:40:09 2004
145
--------------------------------------------
146
CINTS: An integrals program written in C
147
Justin T. Fermann and Edward F. Valeev
148
--------------------------------------------
153
Integral tolerance = 1e-15
154
Max. memory to use = 2500000 double words
155
Number of threads = 1
156
LIBINT's real type length = 64 bit
158
-CALCULATION CONSTANTS:
159
Label = 6-31G** SCF H2O
161
Number of atomic orbitals = 25
162
Number of symmetry orbitals = 25
163
Maximum AM in the basis = 2
165
-SYMMETRY INFORMATION;
166
Computational point group = C2v
169
Wrote 13617 two-electron integrals to IWL file 33
171
******************************************************************************
172
tstop called on diadem.giga.net
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Fri Apr 23 15:40:09 2004
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user time = 0.03 seconds = 0.00 minutes
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system time = 0.01 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
179
tstart called on diadem.giga.net
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Fri Apr 23 15:40:09 2004
183
------------------------------------------
185
CSCF3.0: An SCF program written in C
187
Written by too many people to mention here
189
------------------------------------------
190
label = 6-31G** SCF H2O
201
nuclear repulsion energy 9.3294555420901
202
first run, so defaulting to core-hamiltonian guess
204
level shift = 0.100000
205
diis scale factor = 1.000000
206
iterations before extrapolation = 0
207
6 error matrices will be kept
209
keeping integrals in 114320 bytes of core
211
The lowest eigenvalue of the overlap matrix was 2.228303e-02
213
Using core guess to determine occupations
216
Symmetry block: A1 A2 B1 B2
220
reading integrals in the IWL format from files 33,35,36,37
221
wrote 6516 integrals to file92
223
iter total energy delta E delta P diiser
224
1 -68.2404187674 7.756987e+01 0.000000e+00 0.000000e+00
225
2 -71.3491093419 3.108691e+00 1.221368e-01 1.193652e+00
226
3 -75.8522208728 4.503112e+00 1.134429e-01 8.579907e-01
227
4 -76.0117357945 1.595149e-01 3.480000e-03 2.178019e-01
228
5 -76.0234215132 1.168572e-02 1.304079e-03 5.490365e-02
229
6 -76.0235932102 1.716970e-04 1.468539e-04 1.098714e-02
230
7 -76.0236145476 2.133738e-05 7.249877e-05 3.770031e-03
231
8 -76.0236149991 4.515247e-07 1.146860e-05 2.562759e-04
232
9 -76.0236150181 1.899524e-08 3.290433e-06 6.090118e-05
233
10 -76.0236150193 1.147896e-09 9.265917e-07 1.158733e-05
234
11 -76.0236150193 2.411582e-11 1.032909e-07 1.789992e-06
235
12 -76.0236150193 2.074785e-12 4.001988e-08 4.763080e-07
236
13 -76.0236150193 1.421085e-14 2.272365e-09 3.708586e-08
237
14 -76.0236150193 0.000000e+00 5.634911e-10 1.076085e-08
238
15 -76.0236150193 -1.421085e-14 9.437594e-11 4.229862e-09
239
16 -76.0236150193 2.842171e-14 1.303965e-11 2.783143e-10
240
17 -76.0236150193 -1.421085e-14 3.939868e-12 8.066144e-11
241
18 -76.0236150193 -1.421085e-14 7.312993e-13 1.122771e-11
242
19 -76.0236150193 0.000000e+00 9.507087e-14 1.477094e-12
244
Orbital energies (a.u.):
246
Doubly occupied orbitals
247
1A1 -20.557268 2A1 -1.346467 1B2 -0.713893
248
3A1 -0.568284 1B1 -0.497607
252
4A1 0.215332 2B2 0.308437 3B2 1.016902
253
5A1 1.093015 6A1 1.134579 2B1 1.168985
254
4B2 1.295523 7A1 1.411677 1A2 1.802541
255
8A1 1.829512 3B1 1.931474 5B2 2.582662
256
9A1 2.588840 6B2 2.841674 4B1 2.997535
257
2A2 3.006369 10A1 3.406560 11A1 3.745709
258
7B2 3.945219 12A1 4.128460
261
SCF total energy = -76.023615019311
262
kinetic energy = 75.864589306050
263
nuc. attr. energy = -199.203693733295
264
elec. rep. energy = 47.315489407934
265
potential energy = -151.888204325361
266
virial theorem = 1.997908206375
267
wavefunction norm = 1.000000000000
268
******************************************************************************
269
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272
user time = 0.02 seconds = 0.00 minutes
273
system time = 0.00 seconds = 0.00 minutes
274
total time = 0 seconds = 0.00 minutes
276
******* OPTKING: --disp_irrep --irrep 1
278
Cartesian geometry and possibly gradient in a.u. with masses
279
8.0 15.99491462 0.0000000000 0.0000000000 -0.1200727538
280
1.0 1.00782503 0.0000000000 1.4229708569 0.9528208685
281
1.0 1.00782503 0.0000000000 -1.4229708569 0.9528208685
283
Generating simple internals
285
Generating simple internals
287
Simple Internal Coordinates and Values
292
(3 2 1 3) (105.96876874)
294
Forming delocalized internal coordinates.
296
Good: # of delocalized coordinates = # of degrees of freedom.
298
Symmetry Adapted Internal Coordinates = (
306
Found 2 internals of irrep 1
307
Generating a total of 4 displacements using 3-point formula for modes of irrep 1.
310
-0.00100 0.00000 0.00000
311
0.00100 0.00000 0.00000
312
0.00000 -0.00100 0.00000
313
0.00000 0.00100 0.00000
315
Back-transformation to cartesian coordinates...
316
Iter RMS Delta(dx) RMS Delta(dq)
317
2 0.000321791181 0.000000028158
318
3 0.000000010092 0.000000000000
319
Convergence to displaced geometry took 3 iterations.
321
Displaced geometry 1 in a.u.
323
8.0 0.0000000000 0.0000000000 -0.1201573953
324
1.0 0.0000000000 1.4240705488 0.9534925298
325
1.0 0.0000000000 -1.4240705488 0.9534925298
327
Back-transformation to cartesian coordinates...
328
Iter RMS Delta(dx) RMS Delta(dq)
329
2 0.000321791181 0.000000028200
330
3 0.000000010092 0.000000000000
331
Convergence to displaced geometry took 3 iterations.
333
Displaced geometry 2 in a.u.
335
8.0 0.0000000000 0.0000000000 -0.1199881043
336
1.0 0.0000000000 1.4218712159 0.9521491445
337
1.0 0.0000000000 -1.4218712159 0.9521491445
339
Back-transformation to cartesian coordinates...
340
Iter RMS Delta(dx) RMS Delta(dq)
341
2 0.000205557395 0.000000099905
342
3 0.000000055271 0.000000000000
343
Convergence to displaced geometry took 3 iterations.
345
Displaced geometry 3 in a.u.
347
8.0 0.0000000000 0.0000000000 -0.1201580713
348
1.0 0.0000000000 1.4225049425 0.9534978944
349
1.0 0.0000000000 -1.4225049425 0.9534978944
351
Back-transformation to cartesian coordinates...
352
Iter RMS Delta(dx) RMS Delta(dq)
353
2 0.000205557395 0.000000099888
354
3 0.000000055271 0.000000000000
355
Convergence to displaced geometry took 3 iterations.
357
Displaced geometry 4 in a.u.
359
8.0 0.0000000000 0.0000000000 -0.1199874141
360
1.0 0.0000000000 1.4234363648 0.9521436671
361
1.0 0.0000000000 -1.4234363648 0.9521436671
362
Produced a total of 4 displacements.
364
******** OPTKING execution completed ********
367
******* OPTKING: --disp_load
369
** Geometry for displacement 1 sent to chkpt. **
371
******** OPTKING execution completed ********
373
******************************************************************************
374
tstart called on diadem.giga.net
375
Fri Apr 23 15:40:09 2004
377
--------------------------------------------
378
CINTS: An integrals program written in C
379
Justin T. Fermann and Edward F. Valeev
380
--------------------------------------------
385
Integral tolerance = 1e-15
386
Max. memory to use = 2500000 double words
387
Number of threads = 1
388
LIBINT's real type length = 64 bit
390
-CALCULATION CONSTANTS:
391
Label = 6-31G** SCF H2O
393
Number of atomic orbitals = 25
394
Number of symmetry orbitals = 25
395
Maximum AM in the basis = 2
397
-SYMMETRY INFORMATION;
398
Computational point group = C2v
401
Wrote 13617 two-electron integrals to IWL file 33
403
******************************************************************************
404
tstop called on diadem.giga.net
405
Fri Apr 23 15:40:09 2004
407
user time = 0.02 seconds = 0.00 minutes
408
system time = 0.02 seconds = 0.00 minutes
409
total time = 0 seconds = 0.00 minutes
410
******************************************************************************
411
tstart called on diadem.giga.net
412
Fri Apr 23 15:40:09 2004
415
------------------------------------------
417
CSCF3.0: An SCF program written in C
419
Written by too many people to mention here
421
------------------------------------------
422
label = 6-31G** SCF H2O
433
nuclear repulsion energy 9.3224717693451
435
using old vector from file30 as initial guess
436
energy from old vector: -76.02361502
438
level shift = 0.100000
439
diis scale factor = 1.000000
440
iterations before extrapolation = 0
441
6 error matrices will be kept
443
keeping integrals in 114320 bytes of core
445
The lowest eigenvalue of the overlap matrix was 2.230827e-02
448
Reading Occupations from file30
450
Symmetry block: A1 A2 B1 B2
454
reading integrals in the IWL format from files 33,35,36,37
455
wrote 6516 integrals to file92
457
iter total energy delta E delta P diiser
458
1 -76.0236135629 8.534609e+01 0.000000e+00 0.000000e+00
459
2 -76.0236138633 3.003816e-07 8.316382e-06 2.032387e-04
460
3 -76.0236138903 2.701803e-08 2.776216e-06 1.000031e-04
461
4 -76.0236138958 5.548102e-09 1.140372e-06 3.253816e-05
462
5 -76.0236138963 4.437197e-10 4.496690e-07 8.567567e-06
463
6 -76.0236138963 2.962963e-11 1.467937e-07 2.068875e-06
464
7 -76.0236138963 9.094947e-13 2.544664e-08 3.136731e-07
465
8 -76.0236138963 1.421085e-14 2.290893e-09 4.092081e-08
466
9 -76.0236138963 -1.421085e-14 5.185433e-10 9.140183e-09
467
10 -76.0236138963 1.421085e-14 8.056905e-11 9.822383e-10
468
11 -76.0236138963 -2.842171e-14 7.892465e-12 3.152129e-10
469
12 -76.0236138963 2.842171e-14 3.660416e-12 8.531319e-11
470
13 -76.0236138963 0.000000e+00 5.169930e-13 1.564531e-11
471
14 -76.0236138963 0.000000e+00 4.992071e-14 1.501752e-12
473
Correcting phases of orbitals.
475
Orbital energies (a.u.):
477
Doubly occupied orbitals
478
1A1 -20.557391 2A1 -1.346087 1B2 -0.713508
479
3A1 -0.568150 1B1 -0.497551
483
4A1 0.215185 2B2 0.308262 3B2 1.016572
484
5A1 1.092477 6A1 1.134441 2B1 1.169005
485
4B2 1.295487 7A1 1.411536 1A2 1.802427
486
8A1 1.829502 3B1 1.931431 5B2 2.581773
487
9A1 2.587876 6B2 2.840189 4B1 2.996642
488
2A2 3.005540 10A1 3.405184 11A1 3.744025
489
7B2 3.943942 12A1 4.127833
492
SCF total energy = -76.023613896313
493
kinetic energy = 75.861687695665
494
nuc. attr. energy = -199.188485161292
495
elec. rep. energy = 47.303183569313
496
potential energy = -151.885301591979
497
virial theorem = 1.997870053891
498
wavefunction norm = 1.000000000000
499
******************************************************************************
500
tstop called on diadem.giga.net
501
Fri Apr 23 15:40:09 2004
503
user time = 0.01 seconds = 0.00 minutes
504
system time = 0.01 seconds = 0.00 minutes
505
total time = 0 seconds = 0.00 minutes
506
******************************************************************************
507
tstart called on diadem.giga.net
508
Fri Apr 23 15:40:09 2004
510
--------------------------------------------
511
CINTS: An integrals program written in C
512
Justin T. Fermann and Edward F. Valeev
513
--------------------------------------------
518
Integral tolerance = 1e-15
519
Max. memory to use = 2500000 double words
520
Number of threads = 1
521
LIBINT's real type length = 64 bit
523
-CALCULATION CONSTANTS:
524
Label = 6-31G** SCF H2O
526
Number of atomic orbitals = 25
527
Number of symmetry orbitals = 25
528
Maximum AM in the basis = 2
530
-SYMMETRY INFORMATION;
531
Computational point group = C2v
533
Rotational invariance condition satisfied.
534
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
538
-SCF forces in the reference frame (a.u.):
540
------ ----------------- ----------------- -----------------
541
1 0.000000000000 0.000000000000 -0.000927128368
542
2 0.000000000000 0.000701557605 0.000463564184
543
3 0.000000000000 -0.000701557605 0.000463564184
545
******************************************************************************
546
tstop called on diadem.giga.net
547
Fri Apr 23 15:40:09 2004
549
user time = 0.17 seconds = 0.00 minutes
550
system time = 0.00 seconds = 0.00 minutes
551
total time = 0 seconds = 0.00 minutes
553
******* OPTKING: --grad_save
555
Cartesian geometry and possibly gradient in a.u. with masses
556
8.0 15.99491462 0.0000000000 0.0000000000 -0.1201573953
557
1.0 1.00782503 0.0000000000 1.4240705488 0.9534925298
558
1.0 1.00782503 0.0000000000 -1.4240705488 0.9534925298
559
0.0000000000 0.0000000000 -0.0009271284
560
0.0000000000 0.0007015576 0.0004635642
561
0.0000000000 -0.0007015576 0.0004635642
563
Simple Internal Coordinates and Values
568
(3 2 1 3) (105.97250594)
569
Saving gradient and energy.
571
******** OPTKING execution completed ********
574
******* OPTKING: --disp_load
576
** Geometry for displacement 2 sent to chkpt. **
578
******** OPTKING execution completed ********
580
******************************************************************************
581
tstart called on diadem.giga.net
582
Fri Apr 23 15:40:09 2004
584
--------------------------------------------
585
CINTS: An integrals program written in C
586
Justin T. Fermann and Edward F. Valeev
587
--------------------------------------------
592
Integral tolerance = 1e-15
593
Max. memory to use = 2500000 double words
594
Number of threads = 1
595
LIBINT's real type length = 64 bit
597
-CALCULATION CONSTANTS:
598
Label = 6-31G** SCF H2O
600
Number of atomic orbitals = 25
601
Number of symmetry orbitals = 25
602
Maximum AM in the basis = 2
604
-SYMMETRY INFORMATION;
605
Computational point group = C2v
608
Wrote 13617 two-electron integrals to IWL file 33
610
******************************************************************************
611
tstop called on diadem.giga.net
612
Fri Apr 23 15:40:09 2004
614
user time = 0.03 seconds = 0.00 minutes
615
system time = 0.00 seconds = 0.00 minutes
616
total time = 0 seconds = 0.00 minutes
617
******************************************************************************
618
tstart called on diadem.giga.net
619
Fri Apr 23 15:40:09 2004
622
------------------------------------------
624
CSCF3.0: An SCF program written in C
626
Written by too many people to mention here
628
------------------------------------------
629
label = 6-31G** SCF H2O
640
nuclear repulsion energy 9.3364497740661
642
using old vector from file30 as initial guess
643
energy from old vector: -76.02361390
645
level shift = 0.100000
646
diis scale factor = 1.000000
647
iterations before extrapolation = 0
648
6 error matrices will be kept
650
keeping integrals in 114320 bytes of core
652
The lowest eigenvalue of the overlap matrix was 2.225779e-02
655
Reading Occupations from file30
657
Symmetry block: A1 A2 B1 B2
661
reading integrals in the IWL format from files 33,35,36,37
662
wrote 6516 integrals to file92
664
iter total energy delta E delta P diiser
665
1 -76.0236125582 8.536006e+01 0.000000e+00 0.000000e+00
666
2 -76.0236137604 1.202151e-06 1.664019e-05 4.071772e-04
667
3 -76.0236138685 1.081444e-07 5.553265e-06 2.000913e-04
668
4 -76.0236138907 2.215128e-08 2.279598e-06 6.502128e-05
669
5 -76.0236138924 1.770545e-09 8.993689e-07 1.709744e-05
670
6 -76.0236138926 1.178506e-10 2.932735e-07 4.130887e-06
671
7 -76.0236138926 3.609557e-12 5.067795e-08 6.292250e-07
672
8 -76.0236138926 4.263256e-14 4.545574e-09 8.116950e-08
673
9 -76.0236138926 1.421085e-14 1.026722e-09 1.812933e-08
674
10 -76.0236138926 -1.421085e-14 1.599007e-10 1.951215e-09
675
11 -76.0236138926 1.421085e-14 1.565509e-11 6.189205e-10
676
12 -76.0236138926 1.421085e-14 7.220637e-12 1.658462e-10
677
13 -76.0236138926 -2.842171e-14 1.021317e-12 3.084787e-11
678
14 -76.0236138926 1.421085e-14 9.926065e-14 2.976712e-12
680
Correcting phases of orbitals.
682
Orbital energies (a.u.):
684
Doubly occupied orbitals
685
1A1 -20.557145 2A1 -1.346847 1B2 -0.714278
686
3A1 -0.568418 1B1 -0.497663
690
4A1 0.215479 2B2 0.308612 3B2 1.017232
691
5A1 1.093548 6A1 1.134724 2B1 1.168964
692
4B2 1.295561 7A1 1.411818 1A2 1.802656
693
8A1 1.829522 3B1 1.931519 5B2 2.583553
694
9A1 2.589804 6B2 2.843159 4B1 2.998428
695
2A2 3.007199 10A1 3.407935 11A1 3.747396
696
7B2 3.946504 12A1 4.129094
699
SCF total energy = -76.023613892571
700
kinetic energy = 75.867498080362
701
nuc. attr. energy = -199.218923469524
702
elec. rep. energy = 47.327811496591
703
potential energy = -151.891111972933
704
virial theorem = 1.997946482623
705
wavefunction norm = 1.000000000000
706
******************************************************************************
707
tstop called on diadem.giga.net
708
Fri Apr 23 15:40:09 2004
710
user time = 0.01 seconds = 0.00 minutes
711
system time = 0.00 seconds = 0.00 minutes
712
total time = 0 seconds = 0.00 minutes
713
******************************************************************************
714
tstart called on diadem.giga.net
715
Fri Apr 23 15:40:09 2004
717
--------------------------------------------
718
CINTS: An integrals program written in C
719
Justin T. Fermann and Edward F. Valeev
720
--------------------------------------------
725
Integral tolerance = 1e-15
726
Max. memory to use = 2500000 double words
727
Number of threads = 1
728
LIBINT's real type length = 64 bit
730
-CALCULATION CONSTANTS:
731
Label = 6-31G** SCF H2O
733
Number of atomic orbitals = 25
734
Number of symmetry orbitals = 25
735
Maximum AM in the basis = 2
737
-SYMMETRY INFORMATION;
738
Computational point group = C2v
740
Rotational invariance condition satisfied.
741
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
745
-SCF forces in the reference frame (a.u.):
747
------ ----------------- ----------------- -----------------
748
1 0.000000000000 0.000000000000 0.000931946950
749
2 0.000000000000 -0.000704957813 -0.000465973475
750
3 0.000000000000 0.000704957813 -0.000465973475
752
******************************************************************************
753
tstop called on diadem.giga.net
754
Fri Apr 23 15:40:09 2004
756
user time = 0.18 seconds = 0.00 minutes
757
system time = 0.00 seconds = 0.00 minutes
758
total time = 0 seconds = 0.00 minutes
760
******* OPTKING: --grad_save
762
Cartesian geometry and possibly gradient in a.u. with masses
763
8.0 15.99491462 0.0000000000 0.0000000000 -0.1199881043
764
1.0 1.00782503 0.0000000000 1.4218712159 0.9521491445
765
1.0 1.00782503 0.0000000000 -1.4218712159 0.9521491445
766
0.0000000000 0.0000000000 0.0009319470
767
0.0000000000 -0.0007049578 -0.0004659735
768
0.0000000000 0.0007049578 -0.0004659735
770
Simple Internal Coordinates and Values
775
(3 2 1 3) (105.96503154)
776
Saving gradient and energy.
778
******** OPTKING execution completed ********
781
******* OPTKING: --disp_load
783
** Geometry for displacement 3 sent to chkpt. **
785
******** OPTKING execution completed ********
787
******************************************************************************
788
tstart called on diadem.giga.net
789
Fri Apr 23 15:40:09 2004
791
--------------------------------------------
792
CINTS: An integrals program written in C
793
Justin T. Fermann and Edward F. Valeev
794
--------------------------------------------
799
Integral tolerance = 1e-15
800
Max. memory to use = 2500000 double words
801
Number of threads = 1
802
LIBINT's real type length = 64 bit
804
-CALCULATION CONSTANTS:
805
Label = 6-31G** SCF H2O
807
Number of atomic orbitals = 25
808
Number of symmetry orbitals = 25
809
Maximum AM in the basis = 2
811
-SYMMETRY INFORMATION;
812
Computational point group = C2v
815
Wrote 13617 two-electron integrals to IWL file 33
817
******************************************************************************
818
tstop called on diadem.giga.net
819
Fri Apr 23 15:40:10 2004
821
user time = 0.02 seconds = 0.00 minutes
822
system time = 0.02 seconds = 0.00 minutes
823
total time = 1 seconds = 0.02 minutes
824
******************************************************************************
825
tstart called on diadem.giga.net
826
Fri Apr 23 15:40:10 2004
829
------------------------------------------
831
CSCF3.0: An SCF program written in C
833
Written by too many people to mention here
835
------------------------------------------
836
label = 6-31G** SCF H2O
847
nuclear repulsion energy 9.3291315594581
849
using old vector from file30 as initial guess
850
energy from old vector: -76.02361389
852
level shift = 0.100000
853
diis scale factor = 1.000000
854
iterations before extrapolation = 0
855
6 error matrices will be kept
857
keeping integrals in 114320 bytes of core
859
The lowest eigenvalue of the overlap matrix was 2.228335e-02
862
Reading Occupations from file30
864
Symmetry block: A1 A2 B1 B2
868
reading integrals in the IWL format from files 33,35,36,37
869
wrote 6516 integrals to file92
871
iter total energy delta E delta P diiser
872
1 -76.0236144860 8.535275e+01 0.000000e+00 0.000000e+00
873
2 -76.0236148831 3.970333e-07 1.020362e-05 2.489377e-04
874
3 -76.0236149221 3.900371e-08 3.335401e-06 1.145931e-04
875
4 -76.0236149303 8.197148e-09 1.465414e-06 3.867879e-05
876
5 -76.0236149309 6.397300e-10 5.588102e-07 9.939183e-06
877
6 -76.0236149309 3.642242e-11 1.618694e-07 2.277792e-06
878
7 -76.0236149309 1.278977e-12 3.011508e-08 3.290021e-07
879
8 -76.0236149309 2.842171e-14 2.668582e-09 4.848576e-08
880
9 -76.0236149309 -1.421085e-14 6.053913e-10 1.121213e-08
881
10 -76.0236149309 1.421085e-14 1.005187e-10 1.186741e-09
882
11 -76.0236149309 0.000000e+00 1.095497e-11 4.743614e-10
883
12 -76.0236149309 0.000000e+00 5.337586e-12 1.101528e-10
884
13 -76.0236149309 0.000000e+00 5.081140e-13 1.962660e-11
885
14 -76.0236149309 0.000000e+00 7.439635e-14 1.844715e-12
887
Correcting phases of orbitals.
889
Orbital energies (a.u.):
891
Doubly occupied orbitals
892
1A1 -20.557309 2A1 -1.346493 1B2 -0.713760
893
3A1 -0.568393 1B1 -0.497627
897
4A1 0.215314 2B2 0.308424 3B2 1.016641
898
5A1 1.093145 6A1 1.134610 2B1 1.168970
899
4B2 1.295514 7A1 1.411862 1A2 1.802656
900
8A1 1.829070 3B1 1.931274 5B2 2.583054
901
9A1 2.588833 6B2 2.841413 4B1 2.997895
902
2A2 3.005947 10A1 3.406451 11A1 3.745501
903
7B2 3.945356 12A1 4.128090
906
SCF total energy = -76.023614930933
907
kinetic energy = 75.864500651553
908
nuc. attr. energy = -199.202829071079
909
elec. rep. energy = 47.314713488593
910
potential energy = -151.888115582486
911
virial theorem = 1.997907041391
912
wavefunction norm = 1.000000000000
913
******************************************************************************
914
tstop called on diadem.giga.net
915
Fri Apr 23 15:40:10 2004
917
user time = 0.01 seconds = 0.00 minutes
918
system time = 0.00 seconds = 0.00 minutes
919
total time = 0 seconds = 0.00 minutes
920
******************************************************************************
921
tstart called on diadem.giga.net
922
Fri Apr 23 15:40:10 2004
924
--------------------------------------------
925
CINTS: An integrals program written in C
926
Justin T. Fermann and Edward F. Valeev
927
--------------------------------------------
932
Integral tolerance = 1e-15
933
Max. memory to use = 2500000 double words
934
Number of threads = 1
935
LIBINT's real type length = 64 bit
937
-CALCULATION CONSTANTS:
938
Label = 6-31G** SCF H2O
940
Number of atomic orbitals = 25
941
Number of symmetry orbitals = 25
942
Maximum AM in the basis = 2
944
-SYMMETRY INFORMATION;
945
Computational point group = C2v
947
Rotational invariance condition satisfied.
948
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
952
-SCF forces in the reference frame (a.u.):
954
------ ----------------- ----------------- -----------------
955
1 0.000000000000 0.000000000000 -0.000184183625
956
2 0.000000000000 -0.000039029309 0.000092091812
957
3 0.000000000000 0.000039029309 0.000092091812
959
******************************************************************************
960
tstop called on diadem.giga.net
961
Fri Apr 23 15:40:10 2004
963
user time = 0.16 seconds = 0.00 minutes
964
system time = 0.00 seconds = 0.00 minutes
965
total time = 0 seconds = 0.00 minutes
967
******* OPTKING: --grad_save
969
Cartesian geometry and possibly gradient in a.u. with masses
970
8.0 15.99491462 0.0000000000 0.0000000000 -0.1201580713
971
1.0 1.00782503 0.0000000000 1.4225049425 0.9534978944
972
1.0 1.00782503 0.0000000000 -1.4225049425 0.9534978944
973
0.0000000000 0.0000000000 -0.0001841836
974
0.0000000000 -0.0000390293 0.0000920918
975
0.0000000000 0.0000390293 0.0000920918
977
Simple Internal Coordinates and Values
982
(3 2 1 3) (105.91159497)
983
Saving gradient and energy.
985
******** OPTKING execution completed ********
988
******* OPTKING: --disp_load
990
** Geometry for displacement 4 sent to chkpt. **
992
******** OPTKING execution completed ********
994
******************************************************************************
995
tstart called on diadem.giga.net
996
Fri Apr 23 15:40:10 2004
998
--------------------------------------------
999
CINTS: An integrals program written in C
1000
Justin T. Fermann and Edward F. Valeev
1001
--------------------------------------------
1006
Integral tolerance = 1e-15
1007
Max. memory to use = 2500000 double words
1008
Number of threads = 1
1009
LIBINT's real type length = 64 bit
1011
-CALCULATION CONSTANTS:
1012
Label = 6-31G** SCF H2O
1014
Number of atomic orbitals = 25
1015
Number of symmetry orbitals = 25
1016
Maximum AM in the basis = 2
1018
-SYMMETRY INFORMATION;
1019
Computational point group = C2v
1020
Number of irreps = 4
1022
Wrote 13617 two-electron integrals to IWL file 33
1024
******************************************************************************
1025
tstop called on diadem.giga.net
1026
Fri Apr 23 15:40:10 2004
1028
user time = 0.02 seconds = 0.00 minutes
1029
system time = 0.01 seconds = 0.00 minutes
1030
total time = 0 seconds = 0.00 minutes
1031
******************************************************************************
1032
tstart called on diadem.giga.net
1033
Fri Apr 23 15:40:10 2004
1036
------------------------------------------
1038
CSCF3.0: An SCF program written in C
1040
Written by too many people to mention here
1042
------------------------------------------
1043
label = 6-31G** SCF H2O
1054
nuclear repulsion energy 9.3297797433456
1056
using old vector from file30 as initial guess
1057
energy from old vector: -76.02361493
1059
level shift = 0.100000
1060
diis scale factor = 1.000000
1061
iterations before extrapolation = 0
1062
6 error matrices will be kept
1064
keeping integrals in 114320 bytes of core
1066
The lowest eigenvalue of the overlap matrix was 2.228271e-02
1069
Reading Occupations from file30
1071
Symmetry block: A1 A2 B1 B2
1075
reading integrals in the IWL format from files 33,35,36,37
1076
wrote 6516 integrals to file92
1078
iter total energy delta E delta P diiser
1079
1 -76.0236147732 8.535339e+01 0.000000e+00 0.000000e+00
1080
2 -76.0236149205 1.472401e-07 7.123793e-06 1.625243e-04
1081
3 -76.0236149299 9.474505e-09 1.871804e-06 4.951393e-05
1082
4 -76.0236149309 9.113705e-10 4.649927e-07 1.357746e-05
1083
5 -76.0236149310 1.264482e-10 2.399190e-07 4.958204e-06
1084
6 -76.0236149310 5.641709e-12 6.599472e-08 8.907866e-07
1085
7 -76.0236149310 1.136868e-13 8.442695e-09 9.606839e-08
1086
8 -76.0236149310 1.421085e-14 1.358855e-09 2.541663e-08
1087
9 -76.0236149310 0.000000e+00 2.493366e-10 4.498320e-09
1088
10 -76.0236149310 0.000000e+00 4.469682e-11 7.542697e-10
1089
11 -76.0236149310 1.421085e-14 6.969825e-12 2.895649e-10
1090
12 -76.0236149310 -1.421085e-14 2.814327e-12 6.721579e-11
1091
13 -76.0236149310 0.000000e+00 4.415978e-13 1.413399e-11
1092
14 -76.0236149310 -1.421085e-14 1.435496e-13 2.169016e-12
1093
15 -76.0236149310 1.421085e-14 3.335956e-14 4.401227e-13
1095
Correcting phases of orbitals.
1097
Orbital energies (a.u.):
1099
Doubly occupied orbitals
1100
1A1 -20.557227 2A1 -1.346441 1B2 -0.714025
1101
3A1 -0.568174 1B1 -0.497587
1105
4A1 0.215351 2B2 0.308450 3B2 1.017162
1106
5A1 1.092883 6A1 1.134549 2B1 1.169000
1107
4B2 1.295532 7A1 1.411494 1A2 1.802427
1108
8A1 1.829953 3B1 1.931675 5B2 2.582269
1109
9A1 2.588847 6B2 2.841938 4B1 2.997173
1110
2A2 3.006792 10A1 3.406665 11A1 3.745918
1111
7B2 3.945082 12A1 4.128833
1114
SCF total energy = -76.023614930993
1115
kinetic energy = 75.864677960344
1116
nuc. attr. energy = -199.204558645267
1117
elec. rep. energy = 47.316265753930
1118
potential energy = -151.888292891337
1119
virial theorem = 1.997909373676
1120
wavefunction norm = 1.000000000000
1121
******************************************************************************
1122
tstop called on diadem.giga.net
1123
Fri Apr 23 15:40:10 2004
1125
user time = 0.00 seconds = 0.00 minutes
1126
system time = 0.01 seconds = 0.00 minutes
1127
total time = 0 seconds = 0.00 minutes
1128
******************************************************************************
1129
tstart called on diadem.giga.net
1130
Fri Apr 23 15:40:10 2004
1132
--------------------------------------------
1133
CINTS: An integrals program written in C
1134
Justin T. Fermann and Edward F. Valeev
1135
--------------------------------------------
1140
Integral tolerance = 1e-15
1141
Max. memory to use = 2500000 double words
1142
Number of threads = 1
1143
LIBINT's real type length = 64 bit
1145
-CALCULATION CONSTANTS:
1146
Label = 6-31G** SCF H2O
1148
Number of atomic orbitals = 25
1149
Number of symmetry orbitals = 25
1150
Maximum AM in the basis = 2
1152
-SYMMETRY INFORMATION;
1153
Computational point group = C2v
1154
Number of irreps = 4
1155
Rotational invariance condition satisfied.
1156
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
1160
-SCF forces in the reference frame (a.u.):
1162
------ ----------------- ----------------- -----------------
1163
1 0.000000000000 0.000000000000 0.000184199620
1164
2 0.000000000000 0.000038833235 -0.000092099810
1165
3 0.000000000000 -0.000038833235 -0.000092099810
1167
******************************************************************************
1168
tstop called on diadem.giga.net
1169
Fri Apr 23 15:40:10 2004
1171
user time = 0.17 seconds = 0.00 minutes
1172
system time = 0.01 seconds = 0.00 minutes
1173
total time = 0 seconds = 0.00 minutes
1175
******* OPTKING: --grad_save
1177
Cartesian geometry and possibly gradient in a.u. with masses
1178
8.0 15.99491462 0.0000000000 0.0000000000 -0.1199874141
1179
1.0 1.00782503 0.0000000000 1.4234363648 0.9521436671
1180
1.0 1.00782503 0.0000000000 -1.4234363648 0.9521436671
1181
0.0000000000 0.0000000000 0.0001841996
1182
0.0000000000 0.0000388332 -0.0000920998
1183
0.0000000000 -0.0000388332 -0.0000920998
1185
Simple Internal Coordinates and Values
1187
(1 1 2) (0.94301051)
1188
(2 1 3) (0.94301051)
1190
(3 2 1 3) (106.02594251)
1191
Saving gradient and energy.
1193
******** OPTKING execution completed ********
1196
******* OPTKING: --freq_grad_irrep --irrep 1
1198
Cartesian geometry and possibly gradient in a.u. with masses
1199
8.0 15.99491462 0.0000000000 0.0000000000 -0.1199874141
1200
1.0 1.00782503 0.0000000000 1.4234363648 0.9521436671
1201
1.0 1.00782503 0.0000000000 -1.4234363648 0.9521436671
1203
Simple Internal Coordinates and Values
1205
(1 1 2) (0.94301051)
1206
(2 1 3) (0.94301051)
1208
(3 2 1 3) (106.02594251)
1210
** Calculating frequencies from gradients. **
1212
Symmetry Adapted Internal Coordinates = (
1214
(-0.71 -0.71 -0.07))
1220
Found 2 salcs of this irrep
1221
BuB^t Determinant: 2.668445e+00
1222
BuB^t Determinant: 2.676424e+00
1223
BuB^t Determinant: 2.672019e+00
1224
BuB^t Determinant: 2.672841e+00
1225
Redundant values of internal coordinate forces, displacement 0
1226
0.0097840810 0.0002328759 -0.0000000000
1227
Redundant values of internal coordinate forces, displacement 1
1228
-0.0098325215 -0.0002352642 -0.0000000000
1229
Redundant values of internal coordinate forces, displacement 2
1230
0.0002336675 0.0007707045 -0.0000000000
1231
Redundant values of internal coordinate forces, displacement 3
1232
-0.0002344677 -0.0007700029 -0.0000000000
1233
Redundant values of internal coordinate forces, displacement 4
1234
0.0000000000 0.0000000000 0.0000000000
1235
Redundant values of internal coordinate forces, displacement 5
1236
0.0000000000 0.0000000000 0.0000000000
1237
Applying 3-point formula
1243
1 9.8083012 0.2340676 0.0000000
1244
2 0.2340676 0.7703537 0.0000000
1245
3 0.0000000 0.0000000 0.0000000
1247
Harmonic Vibrational Frequencies in cm^(-1) for Irrep A1
1251
******** OPTKING execution completed ********
added
removed
tests/scf-freq-symm-numer/output.ref
