1
******************************************************************************
2
tstart called on boromir.chem
3
Sat Aug 30 12:39:03 2003
10
LABEL = 6-31G** SCF H2O
15
-Geometry before Center-of-Mass shift (a.u.):
17
------------ ----------------- ----------------- -----------------
18
OXYGEN 0.000000000000 0.000000000000 0.000000000000
19
HYDROGEN 0.000000000000 0.000000000000 1.889725988579
20
HYDROGEN 1.840547697619 0.000000000000 -0.428308866009
23
-Rotational constants (cm-1) :
24
A = 24.35463 B = 13.63610 C = 8.74166
25
It is an asymmetric top.
27
-Geometry after Center-of-Mass shift and reorientation (a.u.):
29
------------ ----------------- ----------------- -----------------
30
OXYGEN 0.000000000000 -0.131510165098 0.000000000000
31
HYDROGEN 1.479940996653 1.043580877476 0.000000000000
32
HYDROGEN -1.479940996653 1.043580877476 0.000000000000
35
-SYMMETRY INFORMATION:
36
Computational point group is C2v
37
Number of irr. rep. = 4
39
Number of unique atoms = 2
44
-Basis set on unique center 1:
45
( (S ( 5484.67166000 0.00183107)
46
( 825.23494600 0.01395017)
47
( 188.04695800 0.06844508)
48
( 52.96450000 0.23271434)
49
( 16.89757040 0.47019290)
50
( 5.79963534 0.35852085) )
51
(S ( 15.53961625 -0.11077755)
52
( 3.59993359 -0.14802626)
53
( 1.01376175 1.13076701) )
54
(S ( 0.27000582 1.00000000) )
55
(P ( 15.53961625 0.07087427)
56
( 3.59993359 0.33975284)
57
( 1.01376175 0.72715858) )
58
(P ( 0.27000582 1.00000000) )
59
(D ( 0.80000000 1.00000000) )
62
-Basis set on unique center 2:
63
( (S ( 18.73113696 0.03349460)
64
( 2.82539437 0.23472695)
65
( 0.64012169 0.81375733) )
66
(S ( 0.16127776 1.00000000) )
67
(P ( 1.10000000 1.00000000) )
71
-BASIS SET INFORMATION:
72
Total number of shells = 12
73
Number of primitives = 20
85
-Unique atoms in the canonical coordinate system (a.u.):
87
------------ ----------------- ----------------- -----------------
88
OXYGEN 0.000000000000 0.000000000000 -0.131510165098
89
HYDROGEN 0.000000000000 1.479940996653 1.043580877476
92
-Geometry in the canonical coordinate system (a.u.):
94
------------ ----------------- ----------------- -----------------
95
OXYGEN 0.000000000000 0.000000000000 -0.131510165098
96
HYDROGEN 0.000000000000 1.479940996653 1.043580877476
97
HYDROGEN 0.000000000000 -1.479940996653 1.043580877476
100
-Geometry in the canonical coordinate system (Angstrom):
102
------------ ----------------- ----------------- -----------------
103
OXYGEN 0.000000000000 0.000000000000 -0.069592187382
104
HYDROGEN 0.000000000000 0.783151105291 0.552239257852
105
HYDROGEN 0.000000000000 -0.783151105291 0.552239257852
108
-Geometry in the reference coordinate system (a.u.):
110
------------ ----------------- ----------------- -----------------
111
OXYGEN 0.000000000000 0.000000000000 -0.131510165098
112
HYDROGEN 0.000000000000 1.479940996653 1.043580877476
113
HYDROGEN 0.000000000000 -1.479940996653 1.043580877476
116
--------------------------------------------------------------------------
118
Nuclear Repulsion Energy (a.u.) = 8.804687290999
120
-The Interatomic Distances in angstroms:
125
2 1.0000000 0.0000000
126
3 1.0000000 1.5663022 0.0000000
129
******************************************************************************
130
tstop called on boromir.chem
131
Sat Aug 30 12:39:03 2003
133
user time = 0.08 seconds = 0.00 minutes
134
system time = 0.00 seconds = 0.00 minutes
135
total time = 0 seconds = 0.00 minutes
136
******************************************************************************
137
tstart called on boromir.chem
138
Sat Aug 30 12:39:03 2003
140
--------------------------------------------
141
CINTS: An integrals program written in C
142
Justin T. Fermann and Edward F. Valeev
143
--------------------------------------------
148
Integral tolerance = 1e-15
149
Max. memory to use = 2500000 double words
150
Number of threads = 1
151
LIBINT's real type length = 64 bit
153
-CALCULATION CONSTANTS:
154
Label = 6-31G** SCF H2O
156
Number of atomic orbitals = 25
157
Number of symmetry orbitals = 25
158
Maximum AM in the basis = 2
160
-SYMMETRY INFORMATION;
161
Computational point group = C2v
163
Wrote 13617 two-electron integrals to IWL file 33
165
******************************************************************************
166
tstop called on boromir.chem
167
Sat Aug 30 12:39:03 2003
169
user time = 0.05 seconds = 0.00 minutes
170
system time = 0.00 seconds = 0.00 minutes
171
total time = 0 seconds = 0.00 minutes
172
******************************************************************************
173
tstart called on boromir.chem
174
Sat Aug 30 12:39:03 2003
177
------------------------------------------
179
CSCF3.0: An SCF program written in C
181
Written by too many people to mention here
183
------------------------------------------
185
I think the multiplicity is 1.
186
If this is wrong, please specify the MULTP keyword
188
label = 6-31G** SCF H2O
199
nuclear repulsion energy 8.8046872909987
200
first run, so defaulting to core-hamiltonian guess
202
level shift = 0.100000
203
diis scale factor = 1.000000
204
iterations before extrapolation = 0
205
6 error matrices will be kept
207
keeping integrals in 114320 bytes of core
209
The lowest eigenvalue of the overlap matrix was 2.424690e-02
211
Using core guess to determine occupations
214
Symmetry block: A1 A2 B1 B2
218
reading integrals in the IWL format from files 33,35,36,37
219
wrote 6516 integrals to file92
221
iter total energy delta E delta P diiser
222
1 -68.3548843162 7.715957e+01 0.000000e+00 0.000000e+00
223
2 -71.3777628421 3.022879e+00 1.130296e-01 1.175783e+00
224
3 -75.8581629361 4.480400e+00 1.037941e-01 8.860959e-01
225
4 -75.9956701999 1.375073e-01 5.906119e-03 2.044394e-01
226
5 -76.0169750721 2.130487e-02 1.931266e-03 1.024212e-01
227
6 -76.0172760736 3.010015e-04 2.842273e-04 9.429688e-03
228
7 -76.0172962933 2.021965e-05 7.939114e-05 2.474006e-03
229
8 -76.0172965444 2.510913e-07 9.894937e-06 1.856559e-04
230
9 -76.0172965714 2.696444e-08 3.411769e-06 8.255086e-05
231
10 -76.0172965718 4.839507e-10 3.849065e-07 1.190427e-05
232
11 -76.0172965718 5.911716e-12 4.827812e-08 9.566678e-07
234
Orbital energies (a.u.):
236
Doubly occupied orbitals
237
1A1 -20.568998 2A1 -1.320609 1B2 -0.678724
238
3A1 -0.563930 1B1 -0.495003
242
4A1 0.202466 2B2 0.292719 3B2 0.981164
243
5A1 1.056318 6A1 1.129180 2B1 1.168639
244
4B2 1.294986 7A1 1.413596 1A2 1.802875
245
8A1 1.806917 3B1 1.918872 9A1 2.513249
246
5B2 2.537822 6B2 2.713578 2A2 2.921065
247
4B1 2.947486 10A1 3.291755 11A1 3.620731
248
7B2 3.874917 12A1 4.077741
251
SCF total energy = -76.017296571840
252
kinetic energy = 75.657176480828
253
nuc. attr. energy = -198.046606262313
254
elec. rep. energy = 46.372133209644
255
potential energy = -151.674473052669
256
virial theorem = 1.995262655905
257
wavefunction norm = 1.000000000000
258
******************************************************************************
259
tstop called on boromir.chem
260
Sat Aug 30 12:39:03 2003
262
user time = 0.01 seconds = 0.00 minutes
263
system time = 0.01 seconds = 0.00 minutes
264
total time = 0 seconds = 0.00 minutes
266
******* OPTKING: --disp_irrep --irrep 1
268
Cartesian geometry and possibly gradient in a.u. with masses
269
8.0 15.99491462 0.0000000000 0.0000000000 -0.1315101651
270
1.0 1.00782503 0.0000000000 1.4799409967 1.0435808775
271
1.0 1.00782503 0.0000000000 -1.4799409967 1.0435808775
273
Generating simple internals
275
Generating simple internals
277
Simple Internal Coordinates and Values
282
(3 2 1 3) (103.10000000)
284
Forming delocalized internal coordinates.
286
Good: # of delocalized coordinates = # of degrees of freedom.
288
Symmetry Adapted Internal Coordinates = (
296
Found 2 internals of irrep 1
297
Generating a total of 4 displacements using 3-point formula for modes of irrep 1.
300
-0.00100 0.00000 0.00000
301
0.00100 0.00000 0.00000
302
0.00000 -0.00100 0.00000
303
0.00000 0.00100 0.00000
305
Back-transformation to cartesian coordinates...
306
Iter RMS Delta(dx) RMS Delta(dq)
307
2 0.000321237075 0.000000031636
308
3 0.000000012049 0.000000000000
309
Convergence to displaced geometry took 3 iterations.
311
Displaced geometry 1 in a.u.
313
8.0 0.0000000000 0.0000000000 -0.1315964303
314
1.0 0.0000000000 1.4810300270 1.0442654232
315
1.0 0.0000000000 -1.4810300270 1.0442654232
317
Back-transformation to cartesian coordinates...
318
Iter RMS Delta(dx) RMS Delta(dq)
319
2 0.000321237075 0.000000031681
320
3 0.000000012049 0.000000000000
321
Convergence to displaced geometry took 3 iterations.
323
Displaced geometry 2 in a.u.
325
8.0 0.0000000000 0.0000000000 -0.1314238906
326
1.0 0.0000000000 1.4788520284 1.0428962581
327
1.0 0.0000000000 -1.4788520284 1.0428962581
329
Back-transformation to cartesian coordinates...
330
Iter RMS Delta(dx) RMS Delta(dq)
331
2 0.000218351703 0.000000106277
332
3 0.000000058784 0.000000000000
333
Convergence to displaced geometry took 3 iterations.
335
Displaced geometry 3 in a.u.
337
8.0 0.0000000000 0.0000000000 -0.1315999480
338
1.0 0.0000000000 1.4794363969 1.0442933373
339
1.0 0.0000000000 -1.4794363969 1.0442933373
341
Back-transformation to cartesian coordinates...
342
Iter RMS Delta(dx) RMS Delta(dq)
343
2 0.000218351703 0.000000106260
344
3 0.000000058783 0.000000000000
345
Convergence to displaced geometry took 3 iterations.
347
Displaced geometry 4 in a.u.
349
8.0 0.0000000000 0.0000000000 -0.1314203586
350
1.0 0.0000000000 1.4804451642 1.0428682304
351
1.0 0.0000000000 -1.4804451642 1.0428682304
352
Produced a total of 4 displacements.
354
******** OPTKING execution completed ********
357
******* OPTKING: --disp_load
359
** Geometry for displacement 1 sent to chkpt. **
361
******** OPTKING execution completed ********
363
******************************************************************************
364
tstart called on boromir.chem
365
Sat Aug 30 12:39:03 2003
367
--------------------------------------------
368
CINTS: An integrals program written in C
369
Justin T. Fermann and Edward F. Valeev
370
--------------------------------------------
375
Integral tolerance = 1e-15
376
Max. memory to use = 2500000 double words
377
Number of threads = 1
378
LIBINT's real type length = 64 bit
380
-CALCULATION CONSTANTS:
381
Label = 6-31G** SCF H2O
383
Number of atomic orbitals = 25
384
Number of symmetry orbitals = 25
385
Maximum AM in the basis = 2
387
-SYMMETRY INFORMATION;
388
Computational point group = C2v
390
Wrote 13617 two-electron integrals to IWL file 33
392
******************************************************************************
393
tstop called on boromir.chem
394
Sat Aug 30 12:39:03 2003
396
user time = 0.04 seconds = 0.00 minutes
397
system time = 0.00 seconds = 0.00 minutes
398
total time = 0 seconds = 0.00 minutes
399
******************************************************************************
400
tstart called on boromir.chem
401
Sat Aug 30 12:39:03 2003
404
------------------------------------------
406
CSCF3.0: An SCF program written in C
408
Written by too many people to mention here
410
------------------------------------------
412
I think the multiplicity is 1.
413
If this is wrong, please specify the MULTP keyword
415
label = 6-31G** SCF H2O
426
nuclear repulsion energy 8.7984742416391
428
using old vector from file30 as initial guess
429
energy from old vector: -76.01729657
431
level shift = 0.100000
432
diis scale factor = 1.000000
433
iterations before extrapolation = 0
434
6 error matrices will be kept
436
keeping integrals in 114320 bytes of core
438
The lowest eigenvalue of the overlap matrix was 2.427205e-02
441
Reading Occupations from file30
443
Symmetry block: A1 A2 B1 B2
447
reading integrals in the IWL format from files 33,35,36,37
448
wrote 6516 integrals to file92
450
iter total energy delta E delta P diiser
451
1 -76.0171507306 8.481562e+01 0.000000e+00 0.000000e+00
452
2 -76.0171509938 2.632823e-07 7.688512e-06 1.866242e-04
453
3 -76.0171510195 2.561707e-08 2.532881e-06 9.869070e-05
454
4 -76.0171510246 5.150810e-09 1.127514e-06 2.923145e-05
455
5 -76.0171510252 6.204459e-10 5.225887e-07 1.120458e-05
456
6 -76.0171510253 2.441425e-11 1.155623e-07 1.865144e-06
457
7 -76.0171510253 1.790568e-12 3.367951e-08 3.620456e-07
459
Correcting phases of orbitals.
461
Orbital energies (a.u.):
463
Doubly occupied orbitals
464
1A1 -20.569120 2A1 -1.320281 1B2 -0.678380
465
3A1 -0.563795 1B1 -0.494962
469
4A1 0.202304 2B2 0.292515 3B2 0.980911
470
5A1 1.055732 6A1 1.129163 2B1 1.168634
471
4B2 1.295013 7A1 1.413478 1A2 1.802826
472
8A1 1.806979 3B1 1.918879 9A1 2.512268
473
5B2 2.537062 6B2 2.712048 2A2 2.920264
474
4B1 2.946593 10A1 3.290393 11A1 3.619398
475
7B2 3.874122 12A1 4.077412
478
SCF total energy = -76.017151025263
479
kinetic energy = 75.654796549881
480
nuc. attr. energy = -198.032972282870
481
elec. rep. energy = 46.361024707726
482
potential energy = -151.671947575144
483
virial theorem = 1.995233253674
484
wavefunction norm = 1.000000000000
485
******************************************************************************
486
tstop called on boromir.chem
487
Sat Aug 30 12:39:03 2003
489
user time = 0.01 seconds = 0.00 minutes
490
system time = 0.00 seconds = 0.00 minutes
491
total time = 0 seconds = 0.00 minutes
493
******* OPTKING: --energy_save
495
Cartesian geometry and possibly gradient in a.u. with masses
496
8.0 15.99491462 0.0000000000 0.0000000000 -0.1315964303
497
1.0 1.00782503 0.0000000000 1.4810300270 1.0442654232
498
1.0 1.00782503 0.0000000000 -1.4810300270 1.0442654232
500
Simple Internal Coordinates and Values
505
(3 2 1 3) (103.10445578)
508
******** OPTKING execution completed ********
511
******* OPTKING: --disp_load
513
** Geometry for displacement 2 sent to chkpt. **
515
******** OPTKING execution completed ********
517
******************************************************************************
518
tstart called on boromir.chem
519
Sat Aug 30 12:39:03 2003
521
--------------------------------------------
522
CINTS: An integrals program written in C
523
Justin T. Fermann and Edward F. Valeev
524
--------------------------------------------
529
Integral tolerance = 1e-15
530
Max. memory to use = 2500000 double words
531
Number of threads = 1
532
LIBINT's real type length = 64 bit
534
-CALCULATION CONSTANTS:
535
Label = 6-31G** SCF H2O
537
Number of atomic orbitals = 25
538
Number of symmetry orbitals = 25
539
Maximum AM in the basis = 2
541
-SYMMETRY INFORMATION;
542
Computational point group = C2v
544
Wrote 13617 two-electron integrals to IWL file 33
546
******************************************************************************
547
tstop called on boromir.chem
548
Sat Aug 30 12:39:03 2003
550
user time = 0.04 seconds = 0.00 minutes
551
system time = 0.01 seconds = 0.00 minutes
552
total time = 0 seconds = 0.00 minutes
553
******************************************************************************
554
tstart called on boromir.chem
555
Sat Aug 30 12:39:03 2003
558
------------------------------------------
560
CSCF3.0: An SCF program written in C
562
Written by too many people to mention here
564
------------------------------------------
566
I think the multiplicity is 1.
567
If this is wrong, please specify the MULTP keyword
569
label = 6-31G** SCF H2O
580
nuclear repulsion energy 8.8109091076621
582
using old vector from file30 as initial guess
583
energy from old vector: -76.01715103
585
level shift = 0.100000
586
diis scale factor = 1.000000
587
iterations before extrapolation = 0
588
6 error matrices will be kept
590
keeping integrals in 114320 bytes of core
592
The lowest eigenvalue of the overlap matrix was 2.422175e-02
595
Reading Occupations from file30
597
Symmetry block: A1 A2 B1 B2
601
reading integrals in the IWL format from files 33,35,36,37
602
wrote 6516 integrals to file92
604
iter total energy delta E delta P diiser
605
1 -76.0174394309 8.482835e+01 0.000000e+00 0.000000e+00
606
2 -76.0174404834 1.052465e-06 1.537696e-05 3.741313e-04
607
3 -76.0174405859 1.024967e-07 5.067441e-06 1.976493e-04
608
4 -76.0174406064 2.052147e-08 2.248628e-06 5.825072e-05
609
5 -76.0174406089 2.457938e-09 1.040227e-06 2.229700e-05
610
6 -76.0174406089 9.687540e-11 2.305837e-07 3.717911e-06
611
7 -76.0174406090 7.020162e-12 6.691509e-08 7.189969e-07
613
Correcting phases of orbitals.
615
Orbital energies (a.u.):
617
Doubly occupied orbitals
618
1A1 -20.568878 2A1 -1.320938 1B2 -0.679069
619
3A1 -0.564066 1B1 -0.495046
623
4A1 0.202628 2B2 0.292924 3B2 0.981418
624
5A1 1.056905 6A1 1.129196 2B1 1.168643
625
4B2 1.294959 7A1 1.413715 1A2 1.802924
626
8A1 1.806854 3B1 1.918864 9A1 2.514229
627
5B2 2.538583 6B2 2.715107 2A2 2.921865
628
4B1 2.948380 10A1 3.293117 11A1 3.622066
629
7B2 3.875717 12A1 4.078070
632
SCF total energy = -76.017440608954
633
kinetic energy = 75.659573254845
634
nuc. attr. energy = -198.060275890402
635
elec. rep. energy = 46.383262026603
636
potential energy = -151.677013863799
637
virial theorem = 1.995292299356
638
wavefunction norm = 1.000000000000
639
******************************************************************************
640
tstop called on boromir.chem
641
Sat Aug 30 12:39:04 2003
643
user time = 0.03 seconds = 0.00 minutes
644
system time = 0.00 seconds = 0.00 minutes
645
total time = 1 seconds = 0.02 minutes
647
******* OPTKING: --energy_save
649
Cartesian geometry and possibly gradient in a.u. with masses
650
8.0 15.99491462 0.0000000000 0.0000000000 -0.1314238906
651
1.0 1.00782503 0.0000000000 1.4788520284 1.0428962581
652
1.0 1.00782503 0.0000000000 -1.4788520284 1.0428962581
654
Simple Internal Coordinates and Values
659
(3 2 1 3) (103.09554422)
662
******** OPTKING execution completed ********
665
******* OPTKING: --disp_load
667
** Geometry for displacement 3 sent to chkpt. **
669
******** OPTKING execution completed ********
671
******************************************************************************
672
tstart called on boromir.chem
673
Sat Aug 30 12:39:04 2003
675
--------------------------------------------
676
CINTS: An integrals program written in C
677
Justin T. Fermann and Edward F. Valeev
678
--------------------------------------------
683
Integral tolerance = 1e-15
684
Max. memory to use = 2500000 double words
685
Number of threads = 1
686
LIBINT's real type length = 64 bit
688
-CALCULATION CONSTANTS:
689
Label = 6-31G** SCF H2O
691
Number of atomic orbitals = 25
692
Number of symmetry orbitals = 25
693
Maximum AM in the basis = 2
695
-SYMMETRY INFORMATION;
696
Computational point group = C2v
698
Wrote 13617 two-electron integrals to IWL file 33
700
******************************************************************************
701
tstop called on boromir.chem
702
Sat Aug 30 12:39:04 2003
704
user time = 0.04 seconds = 0.00 minutes
705
system time = 0.00 seconds = 0.00 minutes
706
total time = 0 seconds = 0.00 minutes
707
******************************************************************************
708
tstart called on boromir.chem
709
Sat Aug 30 12:39:04 2003
712
------------------------------------------
714
CSCF3.0: An SCF program written in C
716
Written by too many people to mention here
718
------------------------------------------
720
I think the multiplicity is 1.
721
If this is wrong, please specify the MULTP keyword
723
label = 6-31G** SCF H2O
734
nuclear repulsion energy 8.8043369551773
736
using old vector from file30 as initial guess
737
energy from old vector: -76.01744061
739
level shift = 0.100000
740
diis scale factor = 1.000000
741
iterations before extrapolation = 0
742
6 error matrices will be kept
744
keeping integrals in 114320 bytes of core
746
The lowest eigenvalue of the overlap matrix was 2.424756e-02
749
Reading Occupations from file30
751
Symmetry block: A1 A2 B1 B2
755
reading integrals in the IWL format from files 33,35,36,37
756
wrote 6516 integrals to file92
758
iter total energy delta E delta P diiser
759
1 -76.0172820766 8.482162e+01 0.000000e+00 0.000000e+00
760
2 -76.0172824378 3.611814e-07 9.596483e-06 2.319497e-04
761
3 -76.0172824765 3.869341e-08 3.113779e-06 1.159902e-04
762
4 -76.0172824847 8.159219e-09 1.449384e-06 3.714558e-05
763
5 -76.0172824858 1.099480e-09 7.257560e-07 1.416327e-05
764
6 -76.0172824858 3.107914e-11 1.286250e-07 2.062779e-06
765
7 -76.0172824858 2.785328e-12 4.286188e-08 4.512683e-07
767
Correcting phases of orbitals.
769
Orbital energies (a.u.):
771
Doubly occupied orbitals
772
1A1 -20.569044 2A1 -1.320631 1B2 -0.678598
773
3A1 -0.564036 1B1 -0.495026
777
4A1 0.202449 2B2 0.292692 3B2 0.980949
778
5A1 1.056457 6A1 1.129134 2B1 1.168620
779
4B2 1.294976 7A1 1.413836 1A2 1.802999
780
8A1 1.806477 3B1 1.918672 9A1 2.513221
781
5B2 2.538081 6B2 2.713415 2A2 2.920672
782
4B1 2.947787 10A1 3.291514 11A1 3.620647
783
7B2 3.875048 12A1 4.077506
786
SCF total energy = -76.017282485808
787
kinetic energy = 75.657091655344
788
nuc. attr. energy = -198.045662328646
789
elec. rep. energy = 46.371288187493
790
potential energy = -151.674374141152
791
virial theorem = 1.995261724457
792
wavefunction norm = 1.000000000000
793
******************************************************************************
794
tstop called on boromir.chem
795
Sat Aug 30 12:39:04 2003
797
user time = 0.01 seconds = 0.00 minutes
798
system time = 0.00 seconds = 0.00 minutes
799
total time = 0 seconds = 0.00 minutes
801
******* OPTKING: --energy_save
803
Cartesian geometry and possibly gradient in a.u. with masses
804
8.0 15.99491462 0.0000000000 0.0000000000 -0.1315999480
805
1.0 1.00782503 0.0000000000 1.4794363969 1.0442933373
806
1.0 1.00782503 0.0000000000 -1.4794363969 1.0442933373
808
Simple Internal Coordinates and Values
813
(3 2 1 3) (103.04287774)
816
******** OPTKING execution completed ********
819
******* OPTKING: --disp_load
821
** Geometry for displacement 4 sent to chkpt. **
823
******** OPTKING execution completed ********
825
******************************************************************************
826
tstart called on boromir.chem
827
Sat Aug 30 12:39:04 2003
829
--------------------------------------------
830
CINTS: An integrals program written in C
831
Justin T. Fermann and Edward F. Valeev
832
--------------------------------------------
837
Integral tolerance = 1e-15
838
Max. memory to use = 2500000 double words
839
Number of threads = 1
840
LIBINT's real type length = 64 bit
842
-CALCULATION CONSTANTS:
843
Label = 6-31G** SCF H2O
845
Number of atomic orbitals = 25
846
Number of symmetry orbitals = 25
847
Maximum AM in the basis = 2
849
-SYMMETRY INFORMATION;
850
Computational point group = C2v
852
Wrote 13617 two-electron integrals to IWL file 33
854
******************************************************************************
855
tstop called on boromir.chem
856
Sat Aug 30 12:39:04 2003
858
user time = 0.04 seconds = 0.00 minutes
859
system time = 0.01 seconds = 0.00 minutes
860
total time = 0 seconds = 0.00 minutes
861
******************************************************************************
862
tstart called on boromir.chem
863
Sat Aug 30 12:39:04 2003
866
------------------------------------------
868
CSCF3.0: An SCF program written in C
870
Written by too many people to mention here
872
------------------------------------------
874
I think the multiplicity is 1.
875
If this is wrong, please specify the MULTP keyword
877
label = 6-31G** SCF H2O
888
nuclear repulsion energy 8.8050378551708
890
using old vector from file30 as initial guess
891
energy from old vector: -76.01728249
893
level shift = 0.100000
894
diis scale factor = 1.000000
895
iterations before extrapolation = 0
896
6 error matrices will be kept
898
keeping integrals in 114320 bytes of core
900
The lowest eigenvalue of the overlap matrix was 2.424624e-02
903
Reading Occupations from file30
905
Symmetry block: A1 A2 B1 B2
909
reading integrals in the IWL format from files 33,35,36,37
910
wrote 6516 integrals to file92
912
iter total energy delta E delta P diiser
913
1 -76.0173103286 8.482235e+01 0.000000e+00 0.000000e+00
914
2 -76.0173104708 1.422272e-07 6.678677e-06 1.522683e-04
915
3 -76.0173104808 9.976873e-09 1.792708e-06 4.230678e-05
916
4 -76.0173104820 1.280057e-09 5.277137e-07 1.523621e-05
917
5 -76.0173104823 2.791580e-10 3.622308e-07 6.479559e-06
918
6 -76.0173104823 9.492851e-12 7.800736e-08 1.014619e-06
920
Correcting phases of orbitals.
922
Orbital energies (a.u.):
924
Doubly occupied orbitals
925
1A1 -20.568955 2A1 -1.320588 1B2 -0.678850
926
3A1 -0.563825 1B1 -0.494982
930
4A1 0.202483 2B2 0.292747 3B2 0.981380
931
5A1 1.056179 6A1 1.129224 2B1 1.168657
932
4B2 1.294995 7A1 1.413357 1A2 1.802751
933
8A1 1.807355 3B1 1.919071 9A1 2.513276
934
5B2 2.537560 6B2 2.713743 2A2 2.921458
935
4B1 2.947184 10A1 3.291993 11A1 3.620815
936
7B2 3.874786 12A1 4.077976
939
SCF total energy = -76.017310482337
940
kinetic energy = 75.657272192258
941
nuc. attr. energy = -198.047567463595
942
elec. rep. energy = 46.372984789000
943
potential energy = -151.674582674595
944
virial theorem = 1.995263732855
945
wavefunction norm = 1.000000000000
946
******************************************************************************
947
tstop called on boromir.chem
948
Sat Aug 30 12:39:04 2003
950
user time = 0.02 seconds = 0.00 minutes
951
system time = 0.00 seconds = 0.00 minutes
952
total time = 0 seconds = 0.00 minutes
954
******* OPTKING: --energy_save
956
Cartesian geometry and possibly gradient in a.u. with masses
957
8.0 15.99491462 0.0000000000 0.0000000000 -0.1314203586
958
1.0 1.00782503 0.0000000000 1.4804451642 1.0428682304
959
1.0 1.00782503 0.0000000000 -1.4804451642 1.0428682304
961
Simple Internal Coordinates and Values
966
(3 2 1 3) (103.15712226)
969
******** OPTKING execution completed ********
972
******* OPTKING: --grad_energy
974
Cartesian geometry and possibly gradient in a.u. with masses
975
8.0 15.99491462 0.0000000000 0.0000000000 -0.1314203586
976
1.0 1.00782503 0.0000000000 1.4804451642 1.0428682304
977
1.0 1.00782503 0.0000000000 -1.4804451642 1.0428682304
979
Simple Internal Coordinates and Values
984
(3 2 1 3) (103.15712226)
986
** Calculating file11.dat from energies. **
994
Displacement energies, Check for precision!
1000
******** OPTKING execution completed ********
1003
------------------------------------------------------
1004
OPTKING: for internal coordinate optimizations
1005
------------------------------------------------------
1007
Cartesian geometry and possibly gradient in a.u. with masses
1008
8.0 15.99491462 0.0000000000 0.0000000000 -0.1315101651
1009
1.0 1.00782503 0.0000000000 1.4799409967 1.0435808775
1010
1.0 1.00782503 0.0000000000 -1.4799409967 1.0435808775
1011
-0.0000000000 -0.0000000000 -0.0699171581
1012
-0.0000000000 0.0417337456 0.0349585790
1013
-0.0000000000 -0.0417337456 0.0349585790
1015
Simple Internal Coordinates and Values
1017
(1 1 2) (1.00000000)
1018
(2 1 3) (1.00000000)
1020
(3 2 1 3) (103.10000000)
1022
** Taking normal optimization step. **
1026
(-0.70 -0.70 -0.08))
1031
Current SCF energy before step -76.0172965718
1033
Taking geometry step number 1
1035
BuB^t Determinant: 2.217201e+00
1037
Generating empirical Hessian.
1039
Force Constants read from PSIF_OPTKING
1041
No BFGS update performed.
1043
Scaling displacements by 1.000000
1045
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
1046
Value Force Displacement New Value
1047
1 -1.5498691790 0.6312553515 0.0838354217 -1.4660337573
1048
2 1.6840042396 0.0610288459 0.0234387932 1.7074430327
1049
MAX force: 0.6312553515 RMS force: 0.4484461165
1051
Back-transformation to cartesian coordinates...
1052
Iter RMS Delta(dx) RMS Delta(dq)
1053
2 0.027154887621 0.000766281230
1054
3 0.000226444353 0.000000140987
1055
4 0.000000061952 0.000000000000
1056
Convergence to displaced geometry took 4 iterations.
1058
New Cartesian Geometry in a.u.
1059
8.0 0.0000000000 0.0000000000 -0.1222529075
1060
1.0 0.0000000000 1.3998191736 0.9701211794
1061
1.0 0.0000000000 -1.3998191736 0.9701211794
1063
Geometry written to chkpt
1065
******** OPTKING execution completed ********
1067
******************************************************************************
1068
tstart called on boromir.chem
1069
Sat Aug 30 12:39:04 2003
1071
--------------------------------------------
1072
CINTS: An integrals program written in C
1073
Justin T. Fermann and Edward F. Valeev
1074
--------------------------------------------
1079
Integral tolerance = 1e-15
1080
Max. memory to use = 2500000 double words
1081
Number of threads = 1
1082
LIBINT's real type length = 64 bit
1084
-CALCULATION CONSTANTS:
1085
Label = 6-31G** SCF H2O
1087
Number of atomic orbitals = 25
1088
Number of symmetry orbitals = 25
1089
Maximum AM in the basis = 2
1091
-SYMMETRY INFORMATION;
1092
Computational point group = C2v
1093
Number of irreps = 4
1094
Wrote 13617 two-electron integrals to IWL file 33
1096
******************************************************************************
1097
tstop called on boromir.chem
1098
Sat Aug 30 12:39:04 2003
1100
user time = 0.04 seconds = 0.00 minutes
1101
system time = 0.00 seconds = 0.00 minutes
1102
total time = 0 seconds = 0.00 minutes
1103
******************************************************************************
1104
tstart called on boromir.chem
1105
Sat Aug 30 12:39:04 2003
1108
------------------------------------------
1110
CSCF3.0: An SCF program written in C
1112
Written by too many people to mention here
1114
------------------------------------------
1116
I think the multiplicity is 1.
1117
If this is wrong, please specify the MULTP keyword
1119
label = 6-31G** SCF H2O
1130
nuclear repulsion energy 9.3681996409484
1132
using old vector from file30 as initial guess
1133
energy from old vector: -76.01731048
1135
level shift = 0.100000
1136
diis scale factor = 1.000000
1137
iterations before extrapolation = 0
1138
6 error matrices will be kept
1140
keeping integrals in 114320 bytes of core
1142
The lowest eigenvalue of the overlap matrix was 2.211863e-02
1145
Reading Occupations from file30
1147
Symmetry block: A1 A2 B1 B2
1151
reading integrals in the IWL format from files 33,35,36,37
1152
wrote 6516 integrals to file92
1154
iter total energy delta E delta P diiser
1155
1 -76.0211134699 8.538931e+01 0.000000e+00 0.000000e+00
1156
2 -76.0232243360 2.110866e-03 7.067867e-04 1.778790e-02
1157
3 -76.0234308430 2.065070e-04 2.325003e-04 8.730371e-03
1158
4 -76.0234702741 3.943116e-05 9.880815e-05 2.547729e-03
1159
5 -76.0234748454 4.571274e-06 4.759528e-05 8.945052e-04
1160
6 -76.0234750079 1.624729e-07 1.016672e-05 1.555574e-04
1161
7 -76.0234750172 9.309176e-09 2.633507e-06 3.109820e-05
1162
8 -76.0234750173 1.314788e-10 2.208035e-07 4.337913e-06
1163
9 -76.0234750173 5.940137e-12 3.852147e-08 8.693526e-07
1165
Correcting phases of orbitals.
1167
Orbital energies (a.u.):
1169
Doubly occupied orbitals
1170
1A1 -20.557721 2A1 -1.350031 1B2 -0.712174
1171
3A1 -0.572838 1B1 -0.498636
1175
4A1 0.215703 2B2 0.309253 3B2 1.010844
1176
5A1 1.099576 6A1 1.137888 2B1 1.168359
1177
4B2 1.295615 7A1 1.418975 1A2 1.807217
1178
8A1 1.814834 3B1 1.925188 9A1 2.595321
1179
5B2 2.601196 6B2 2.845035 2A2 2.998477
1180
4B1 3.015455 10A1 3.410755 11A1 3.751270
1181
7B2 3.958702 12A1 4.121177
1184
SCF total energy = -76.023475017343
1185
kinetic energy = 75.882180546064
1186
nuc. attr. energy = -199.282732030471
1187
elec. rep. energy = 47.377076467064
1188
potential energy = -151.905655563407
1189
virial theorem = 1.998141436297
1190
wavefunction norm = 1.000000000000
1191
******************************************************************************
1192
tstop called on boromir.chem
1193
Sat Aug 30 12:39:04 2003
1195
user time = 0.00 seconds = 0.00 minutes
1196
system time = 0.01 seconds = 0.00 minutes
1197
total time = 0 seconds = 0.00 minutes
1199
******* OPTKING: --disp_irrep --irrep 1
1201
Cartesian geometry and possibly gradient in a.u. with masses
1202
8.0 15.99491462 0.0000000000 0.0000000000 -0.1222529075
1203
1.0 1.00782503 0.0000000000 1.3998191736 0.9701211794
1204
1.0 1.00782503 0.0000000000 -1.3998191736 0.9701211794
1206
Simple Internal Coordinates and Values
1208
(1 1 2) (0.93961003)
1209
(2 1 3) (0.93961003)
1211
(3 2 1 3) (104.06532462)
1213
Symmetry Adapted Internal Coordinates = (
1215
(-0.70 -0.70 -0.08))
1221
Found 2 internals of irrep 1
1222
Generating a total of 4 displacements using 3-point formula for modes of irrep 1.
1225
-0.00100 0.00000 0.00000
1226
0.00100 0.00000 0.00000
1227
0.00000 -0.00100 0.00000
1228
0.00000 0.00100 0.00000
1230
Back-transformation to cartesian coordinates...
1231
Iter RMS Delta(dx) RMS Delta(dq)
1232
2 0.000321349759 0.000000033667
1233
3 0.000000012039 0.000000000000
1234
Convergence to displaced geometry took 3 iterations.
1236
Displaced geometry 1 in a.u.
1238
8.0 0.0000000000 0.0000000000 -0.1223385345
1239
1.0 0.0000000000 1.4009119287 0.9708006605
1240
1.0 0.0000000000 -1.4009119287 0.9708006605
1242
Back-transformation to cartesian coordinates...
1243
Iter RMS Delta(dx) RMS Delta(dq)
1244
2 0.000321349759 0.000000033717
1245
3 0.000000012039 0.000000000000
1246
Convergence to displaced geometry took 3 iterations.
1248
Displaced geometry 2 in a.u.
1250
8.0 0.0000000000 0.0000000000 -0.1221672712
1251
1.0 0.0000000000 1.3987264802 0.9694416244
1252
1.0 0.0000000000 -1.3987264802 0.9694416244
1254
Back-transformation to cartesian coordinates...
1255
Iter RMS Delta(dx) RMS Delta(dq)
1256
2 0.000204988351 0.000000101106
1257
3 0.000000055504 0.000000000000
1258
Convergence to displaced geometry took 3 iterations.
1260
Displaced geometry 3 in a.u.
1262
8.0 0.0000000000 -0.0000000000 -0.1223381447
1263
1.0 0.0000000000 1.3993563589 0.9707975680
1264
1.0 0.0000000000 -1.3993563589 0.9707975680
1266
Back-transformation to cartesian coordinates...
1267
Iter RMS Delta(dx) RMS Delta(dq)
1268
2 0.000204988351 0.000000101086
1269
3 0.000000055503 0.000000000000
1270
Convergence to displaced geometry took 3 iterations.
1272
Displaced geometry 4 in a.u.
1274
8.0 0.0000000000 -0.0000000000 -0.1221676490
1275
1.0 0.0000000000 1.4002815768 0.9694446224
1276
1.0 0.0000000000 -1.4002815768 0.9694446224
1277
Produced a total of 4 displacements.
1279
******** OPTKING execution completed ********
1282
******* OPTKING: --disp_load
1284
** Geometry for displacement 1 sent to chkpt. **
1286
******** OPTKING execution completed ********
1288
******************************************************************************
1289
tstart called on boromir.chem
1290
Sat Aug 30 12:39:04 2003
1292
--------------------------------------------
1293
CINTS: An integrals program written in C
1294
Justin T. Fermann and Edward F. Valeev
1295
--------------------------------------------
1300
Integral tolerance = 1e-15
1301
Max. memory to use = 2500000 double words
1302
Number of threads = 1
1303
LIBINT's real type length = 64 bit
1305
-CALCULATION CONSTANTS:
1306
Label = 6-31G** SCF H2O
1308
Number of atomic orbitals = 25
1309
Number of symmetry orbitals = 25
1310
Maximum AM in the basis = 2
1312
-SYMMETRY INFORMATION;
1313
Computational point group = C2v
1314
Number of irreps = 4
1315
Wrote 13617 two-electron integrals to IWL file 33
1317
******************************************************************************
1318
tstop called on boromir.chem
1319
Sat Aug 30 12:39:04 2003
1321
user time = 0.05 seconds = 0.00 minutes
1322
system time = 0.00 seconds = 0.00 minutes
1323
total time = 0 seconds = 0.00 minutes
1324
******************************************************************************
1325
tstart called on boromir.chem
1326
Sat Aug 30 12:39:04 2003
1329
------------------------------------------
1331
CSCF3.0: An SCF program written in C
1333
Written by too many people to mention here
1335
------------------------------------------
1337
I think the multiplicity is 1.
1338
If this is wrong, please specify the MULTP keyword
1340
label = 6-31G** SCF H2O
1351
nuclear repulsion energy 9.3611653608995
1353
using old vector from file30 as initial guess
1354
energy from old vector: -76.02347502
1356
level shift = 0.100000
1357
diis scale factor = 1.000000
1358
iterations before extrapolation = 0
1359
6 error matrices will be kept
1361
keeping integrals in 114320 bytes of core
1363
The lowest eigenvalue of the overlap matrix was 2.214375e-02
1366
Reading Occupations from file30
1368
Symmetry block: A1 A2 B1 B2
1372
reading integrals in the IWL format from files 33,35,36,37
1373
wrote 6516 integrals to file92
1375
iter total energy delta E delta P diiser
1376
1 -76.0234878685 8.538465e+01 0.000000e+00 0.000000e+00
1377
2 -76.0234881702 3.016064e-07 8.353892e-06 2.009384e-04
1378
3 -76.0234881973 2.718063e-08 2.701799e-06 9.989964e-05
1379
4 -76.0234882025 5.165944e-09 1.103421e-06 3.059726e-05
1380
5 -76.0234882030 5.443326e-10 5.045786e-07 9.926750e-06
1381
6 -76.0234882031 2.390266e-11 1.239172e-07 1.901434e-06
1382
7 -76.0234882031 1.193712e-12 2.927331e-08 3.600948e-07
1384
Correcting phases of orbitals.
1386
Orbital energies (a.u.):
1388
Doubly occupied orbitals
1389
1A1 -20.557845 2A1 -1.349645 1B2 -0.711794
1390
3A1 -0.572701 1B1 -0.498580
1394
4A1 0.215561 2B2 0.309076 3B2 1.010524
1395
5A1 1.099168 6A1 1.137595 2B1 1.168381
1396
4B2 1.295568 7A1 1.418842 1A2 1.807096
1397
8A1 1.814833 3B1 1.925143 9A1 2.594358
1398
5B2 2.600276 6B2 2.843538 2A2 2.997659
1399
4B1 3.014549 10A1 3.409420 11A1 3.749584
1400
7B2 3.957387 12A1 4.120564
1403
SCF total energy = -76.023488203066
1404
kinetic energy = 75.879244260955
1405
nuc. attr. energy = -199.267419216774
1406
elec. rep. energy = 47.364686752753
1407
potential energy = -151.902732464021
1408
virial theorem = 1.998102639783
1409
wavefunction norm = 1.000000000000
1410
******************************************************************************
1411
tstop called on boromir.chem
1412
Sat Aug 30 12:39:04 2003
1414
user time = 0.00 seconds = 0.00 minutes
1415
system time = 0.01 seconds = 0.00 minutes
1416
total time = 0 seconds = 0.00 minutes
1418
******* OPTKING: --energy_save
1420
Cartesian geometry and possibly gradient in a.u. with masses
1421
8.0 15.99491462 0.0000000000 0.0000000000 -0.1223385345
1422
1.0 1.00782503 0.0000000000 1.4009119287 0.9708006605
1423
1.0 1.00782503 0.0000000000 -1.4009119287 0.9708006605
1425
Simple Internal Coordinates and Values
1427
(1 1 2) (0.94031500)
1428
(2 1 3) (0.94031500)
1430
(3 2 1 3) (104.06978040)
1433
******** OPTKING execution completed ********
1436
******* OPTKING: --disp_load
1438
** Geometry for displacement 2 sent to chkpt. **
1440
******** OPTKING execution completed ********
1442
******************************************************************************
1443
tstart called on boromir.chem
1444
Sat Aug 30 12:39:04 2003
1446
--------------------------------------------
1447
CINTS: An integrals program written in C
1448
Justin T. Fermann and Edward F. Valeev
1449
--------------------------------------------
1454
Integral tolerance = 1e-15
1455
Max. memory to use = 2500000 double words
1456
Number of threads = 1
1457
LIBINT's real type length = 64 bit
1459
-CALCULATION CONSTANTS:
1460
Label = 6-31G** SCF H2O
1462
Number of atomic orbitals = 25
1463
Number of symmetry orbitals = 25
1464
Maximum AM in the basis = 2
1466
-SYMMETRY INFORMATION;
1467
Computational point group = C2v
1468
Number of irreps = 4
1469
Wrote 13617 two-electron integrals to IWL file 33
1471
******************************************************************************
1472
tstop called on boromir.chem
1473
Sat Aug 30 12:39:04 2003
1475
user time = 0.04 seconds = 0.00 minutes
1476
system time = 0.01 seconds = 0.00 minutes
1477
total time = 0 seconds = 0.00 minutes
1478
******************************************************************************
1479
tstart called on boromir.chem
1480
Sat Aug 30 12:39:04 2003
1483
------------------------------------------
1485
CSCF3.0: An SCF program written in C
1487
Written by too many people to mention here
1489
------------------------------------------
1491
I think the multiplicity is 1.
1492
If this is wrong, please specify the MULTP keyword
1494
label = 6-31G** SCF H2O
1505
nuclear repulsion energy 9.3752444854009
1507
using old vector from file30 as initial guess
1508
energy from old vector: -76.02348820
1510
level shift = 0.100000
1511
diis scale factor = 1.000000
1512
iterations before extrapolation = 0
1513
6 error matrices will be kept
1515
keeping integrals in 114320 bytes of core
1517
The lowest eigenvalue of the overlap matrix was 2.209351e-02
1520
Reading Occupations from file30
1522
Symmetry block: A1 A2 B1 B2
1526
reading integrals in the IWL format from files 33,35,36,37
1527
wrote 6516 integrals to file92
1529
iter total energy delta E delta P diiser
1530
1 -76.0234581845 8.539870e+01 0.000000e+00 0.000000e+00
1531
2 -76.0234593917 1.207188e-06 1.671811e-05 4.024600e-04
1532
3 -76.0234595005 1.088027e-07 5.408028e-06 1.998076e-04
1533
4 -76.0234595212 2.065485e-08 2.206614e-06 6.117323e-05
1534
5 -76.0234595234 2.176023e-09 1.010290e-06 1.979642e-05
1535
6 -76.0234595235 9.546852e-11 2.480966e-07 3.803151e-06
1536
7 -76.0234595235 4.732215e-12 5.843662e-08 7.199412e-07
1538
Correcting phases of orbitals.
1540
Orbital energies (a.u.):
1542
Doubly occupied orbitals
1543
1A1 -20.557596 2A1 -1.350417 1B2 -0.712553
1544
3A1 -0.572974 1B1 -0.498692
1548
4A1 0.215845 2B2 0.309431 3B2 1.011164
1549
5A1 1.099976 6A1 1.138190 2B1 1.168338
1550
4B2 1.295664 7A1 1.419108 1A2 1.807339
1551
8A1 1.814836 3B1 1.925233 9A1 2.596284
1552
5B2 2.602118 6B2 2.846532 2A2 2.999294
1553
4B1 3.016361 10A1 3.412089 11A1 3.752959
1554
7B2 3.960025 12A1 4.121796
1557
SCF total energy = -76.023459523460
1558
kinetic energy = 75.885123124094
1559
nuc. attr. energy = -199.298064785686
1560
elec. rep. energy = 47.389482138132
1561
potential energy = -151.908582647554
1562
virial theorem = 1.998180345906
1563
wavefunction norm = 1.000000000000
1564
******************************************************************************
1565
tstop called on boromir.chem
1566
Sat Aug 30 12:39:04 2003
1568
user time = 0.00 seconds = 0.00 minutes
1569
system time = 0.01 seconds = 0.00 minutes
1570
total time = 0 seconds = 0.00 minutes
1572
******* OPTKING: --energy_save
1574
Cartesian geometry and possibly gradient in a.u. with masses
1575
8.0 15.99491462 0.0000000000 0.0000000000 -0.1221672712
1576
1.0 1.00782503 0.0000000000 1.3987264802 0.9694416244
1577
1.0 1.00782503 0.0000000000 -1.3987264802 0.9694416244
1579
Simple Internal Coordinates and Values
1581
(1 1 2) (0.93890506)
1582
(2 1 3) (0.93890506)
1584
(3 2 1 3) (104.06086884)
1587
******** OPTKING execution completed ********
1590
******* OPTKING: --disp_load
1592
** Geometry for displacement 3 sent to chkpt. **
1594
******** OPTKING execution completed ********
1596
******************************************************************************
1597
tstart called on boromir.chem
1598
Sat Aug 30 12:39:04 2003
1600
--------------------------------------------
1601
CINTS: An integrals program written in C
1602
Justin T. Fermann and Edward F. Valeev
1603
--------------------------------------------
1608
Integral tolerance = 1e-15
1609
Max. memory to use = 2500000 double words
1610
Number of threads = 1
1611
LIBINT's real type length = 64 bit
1613
-CALCULATION CONSTANTS:
1614
Label = 6-31G** SCF H2O
1616
Number of atomic orbitals = 25
1617
Number of symmetry orbitals = 25
1618
Maximum AM in the basis = 2
1620
-SYMMETRY INFORMATION;
1621
Computational point group = C2v
1622
Number of irreps = 4
1623
Wrote 13617 two-electron integrals to IWL file 33
1625
******************************************************************************
1626
tstop called on boromir.chem
1627
Sat Aug 30 12:39:04 2003
1629
user time = 0.05 seconds = 0.00 minutes
1630
system time = 0.00 seconds = 0.00 minutes
1631
total time = 0 seconds = 0.00 minutes
1632
******************************************************************************
1633
tstart called on boromir.chem
1634
Sat Aug 30 12:39:04 2003
1637
------------------------------------------
1639
CSCF3.0: An SCF program written in C
1641
Written by too many people to mention here
1643
------------------------------------------
1645
I think the multiplicity is 1.
1646
If this is wrong, please specify the MULTP keyword
1648
label = 6-31G** SCF H2O
1659
nuclear repulsion energy 9.3677904400964
1661
using old vector from file30 as initial guess
1662
energy from old vector: -76.02345952
1664
level shift = 0.100000
1665
diis scale factor = 1.000000
1666
iterations before extrapolation = 0
1667
6 error matrices will be kept
1669
keeping integrals in 114320 bytes of core
1671
The lowest eigenvalue of the overlap matrix was 2.211941e-02
1674
Reading Occupations from file30
1676
Symmetry block: A1 A2 B1 B2
1680
reading integrals in the IWL format from files 33,35,36,37
1681
wrote 6516 integrals to file92
1683
iter total energy delta E delta P diiser
1684
1 -76.0234691309 8.539126e+01 0.000000e+00 0.000000e+00
1685
2 -76.0234695366 4.057150e-07 1.033496e-05 2.490376e-04
1686
3 -76.0234695766 3.994299e-08 3.312682e-06 1.162803e-04
1687
4 -76.0234695844 7.877119e-09 1.396786e-06 3.775768e-05
1688
5 -76.0234695853 9.000445e-10 6.760726e-07 1.239923e-05
1689
6 -76.0234695854 2.796696e-11 1.320932e-07 2.040829e-06
1690
7 -76.0234695854 1.790568e-12 3.624626e-08 4.031731e-07
1692
Correcting phases of orbitals.
1694
Orbital energies (a.u.):
1696
Doubly occupied orbitals
1697
1A1 -20.557762 2A1 -1.350053 1B2 -0.712032
1698
3A1 -0.572946 1B1 -0.498655
1702
4A1 0.215681 2B2 0.309238 3B2 1.010592
1703
5A1 1.099635 6A1 1.137964 2B1 1.168345
1704
4B2 1.295611 7A1 1.419176 1A2 1.807336
1705
8A1 1.814378 3B1 1.924985 9A1 2.595297
1706
5B2 2.601530 6B2 2.844849 2A2 2.998055
1707
4B1 3.015789 10A1 3.410519 11A1 3.751072
1708
7B2 3.958813 12A1 4.120829
1711
SCF total energy = -76.023469585361
1712
kinetic energy = 75.882051792692
1713
nuc. attr. energy = -199.281675863545
1714
elec. rep. energy = 47.376154485492
1715
potential energy = -151.905521378053
1716
virial theorem = 1.998139814015
1717
wavefunction norm = 1.000000000000
1718
******************************************************************************
1719
tstop called on boromir.chem
1720
Sat Aug 30 12:39:04 2003
1722
user time = 0.01 seconds = 0.00 minutes
1723
system time = 0.01 seconds = 0.00 minutes
1724
total time = 0 seconds = 0.00 minutes
1726
******* OPTKING: --energy_save
1728
Cartesian geometry and possibly gradient in a.u. with masses
1729
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1223381447
1730
1.0 1.00782503 0.0000000000 1.3993563589 0.9707975680
1731
1.0 1.00782503 0.0000000000 -1.3993563589 0.9707975680
1733
Simple Internal Coordinates and Values
1735
(1 1 2) (0.93966502)
1736
(2 1 3) (0.93966502)
1738
(3 2 1 3) (104.00820236)
1741
******** OPTKING execution completed ********
1744
******* OPTKING: --disp_load
1746
** Geometry for displacement 4 sent to chkpt. **
1748
******** OPTKING execution completed ********
1750
******************************************************************************
1751
tstart called on boromir.chem
1752
Sat Aug 30 12:39:04 2003
1754
--------------------------------------------
1755
CINTS: An integrals program written in C
1756
Justin T. Fermann and Edward F. Valeev
1757
--------------------------------------------
1762
Integral tolerance = 1e-15
1763
Max. memory to use = 2500000 double words
1764
Number of threads = 1
1765
LIBINT's real type length = 64 bit
1767
-CALCULATION CONSTANTS:
1768
Label = 6-31G** SCF H2O
1770
Number of atomic orbitals = 25
1771
Number of symmetry orbitals = 25
1772
Maximum AM in the basis = 2
1774
-SYMMETRY INFORMATION;
1775
Computational point group = C2v
1776
Number of irreps = 4
1777
Wrote 13617 two-electron integrals to IWL file 33
1779
******************************************************************************
1780
tstop called on boromir.chem
1781
Sat Aug 30 12:39:04 2003
1783
user time = 0.05 seconds = 0.00 minutes
1784
system time = 0.00 seconds = 0.00 minutes
1785
total time = 0 seconds = 0.00 minutes
1786
******************************************************************************
1787
tstart called on boromir.chem
1788
Sat Aug 30 12:39:04 2003
1791
------------------------------------------
1793
CSCF3.0: An SCF program written in C
1795
Written by too many people to mention here
1797
------------------------------------------
1799
I think the multiplicity is 1.
1800
If this is wrong, please specify the MULTP keyword
1802
label = 6-31G** SCF H2O
1813
nuclear repulsion energy 9.3686090865703
1815
using old vector from file30 as initial guess
1816
energy from old vector: -76.02346959
1818
level shift = 0.100000
1819
diis scale factor = 1.000000
1820
iterations before extrapolation = 0
1821
6 error matrices will be kept
1823
keeping integrals in 114320 bytes of core
1825
The lowest eigenvalue of the overlap matrix was 2.211786e-02
1828
Reading Occupations from file30
1830
Symmetry block: A1 A2 B1 B2
1834
reading integrals in the IWL format from files 33,35,36,37
1835
wrote 6516 integrals to file92
1837
iter total energy delta E delta P diiser
1838
1 -76.0234801014 8.539209e+01 0.000000e+00 0.000000e+00
1839
2 -76.0234802541 1.526531e-07 7.315065e-06 1.643417e-04
1840
3 -76.0234802640 9.893341e-09 1.878714e-06 5.352685e-05
1841
4 -76.0234802650 1.062233e-09 4.706959e-07 1.555659e-05
1842
5 -76.0234802652 1.824674e-10 3.054516e-07 5.452952e-06
1843
6 -76.0234802652 4.988010e-12 5.903469e-08 7.837640e-07
1845
Correcting phases of orbitals.
1847
Orbital energies (a.u.):
1849
Doubly occupied orbitals
1850
1A1 -20.557679 2A1 -1.350009 1B2 -0.712315
1851
3A1 -0.572729 1B1 -0.498618
1855
4A1 0.215726 2B2 0.309268 3B2 1.011097
1856
5A1 1.099516 6A1 1.137813 2B1 1.168373
1857
4B2 1.295620 7A1 1.418774 1A2 1.807099
1858
8A1 1.815291 3B1 1.925391 9A1 2.595344
1859
5B2 2.600859 6B2 2.845224 2A2 2.998899
1860
4B1 3.015120 10A1 3.410988 11A1 3.751470
1861
7B2 3.958591 12A1 4.121526
1864
SCF total energy = -76.023480265208
1865
kinetic energy = 75.882308592198
1866
nuc. attr. energy = -199.283787240873
1867
elec. rep. energy = 47.377998383467
1868
potential energy = -151.905788857406
1869
virial theorem = 1.998143051692
1870
wavefunction norm = 1.000000000000
1871
******************************************************************************
1872
tstop called on boromir.chem
1873
Sat Aug 30 12:39:04 2003
1875
user time = 0.02 seconds = 0.00 minutes
1876
system time = 0.00 seconds = 0.00 minutes
1877
total time = 0 seconds = 0.00 minutes
1879
******* OPTKING: --energy_save
1881
Cartesian geometry and possibly gradient in a.u. with masses
1882
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1221676490
1883
1.0 1.00782503 0.0000000000 1.4002815768 0.9694446224
1884
1.0 1.00782503 0.0000000000 -1.4002815768 0.9694446224
1886
Simple Internal Coordinates and Values
1888
(1 1 2) (0.93955504)
1889
(2 1 3) (0.93955504)
1891
(3 2 1 3) (104.12244687)
1894
******** OPTKING execution completed ********
1897
******* OPTKING: --grad_energy
1899
Cartesian geometry and possibly gradient in a.u. with masses
1900
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1221676490
1901
1.0 1.00782503 0.0000000000 1.4002815768 0.9694446224
1902
1.0 1.00782503 0.0000000000 -1.4002815768 0.9694446224
1904
Simple Internal Coordinates and Values
1906
(1 1 2) (0.93955504)
1907
(2 1 3) (0.93955504)
1909
(3 2 1 3) (104.12244687)
1911
** Calculating file11.dat from energies. **
1915
(-0.70 -0.70 -0.08))
1919
Displacement energies, Check for precision!
1925
******** OPTKING execution completed ********
1928
------------------------------------------------------
1929
OPTKING: for internal coordinate optimizations
1930
------------------------------------------------------
1932
Cartesian geometry and possibly gradient in a.u. with masses
1933
8.0 15.99491462 0.0000000000 0.0000000000 -0.1222529075
1934
1.0 1.00782503 0.0000000000 1.3998191736 0.9701211794
1935
1.0 1.00782503 0.0000000000 -1.3998191736 0.9701211794
1936
-0.0000000000 0.0000000000 0.0006732250
1937
-0.0000000000 -0.0063257883 -0.0003366125
1938
-0.0000000000 0.0063257883 -0.0003366125
1940
Simple Internal Coordinates and Values
1942
(1 1 2) (0.93961003)
1943
(2 1 3) (0.93961003)
1945
(3 2 1 3) (104.06532462)
1947
** Taking normal optimization step. **
1951
(-0.70 -0.70 -0.08))
1956
Current SCF energy before step -76.0234750173
1958
Taking geometry step number 2
1960
BuB^t Determinant: 2.511365e+00
1962
Force Constants read from PSIF_OPTKING
1964
Performing BFGS Hessian update with previous 1 gradient(s).
1966
Scaling displacements by 1.000000
1968
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
1969
Value Force Displacement New Value
1970
1 -1.4660337573 -0.0625178678 -0.0087308121 -1.4747645693
1971
2 1.7074430327 0.0232806981 0.0360723193 1.7435153520
1972
MAX force: 0.0625178678 RMS force: 0.0471724215
1974
Back-transformation to cartesian coordinates...
1975
Iter RMS Delta(dx) RMS Delta(dq)
1976
2 0.008012623050 0.000196013279
1977
3 0.000075618774 0.000000019792
1978
4 0.000000006067 0.000000000000
1979
Convergence to displaced geometry took 4 iterations.
1981
New Cartesian Geometry in a.u.
1982
8.0 0.0000000000 0.0000000000 -0.1198922637
1983
1.0 0.0000000000 1.4258986773 0.9513886147
1984
1.0 0.0000000000 -1.4258986773 0.9513886147
1986
Geometry written to chkpt
1988
******** OPTKING execution completed ********
1990
******************************************************************************
1991
tstart called on boromir.chem
1992
Sat Aug 30 12:39:04 2003
1994
--------------------------------------------
1995
CINTS: An integrals program written in C
1996
Justin T. Fermann and Edward F. Valeev
1997
--------------------------------------------
2002
Integral tolerance = 1e-15
2003
Max. memory to use = 2500000 double words
2004
Number of threads = 1
2005
LIBINT's real type length = 64 bit
2007
-CALCULATION CONSTANTS:
2008
Label = 6-31G** SCF H2O
2010
Number of atomic orbitals = 25
2011
Number of symmetry orbitals = 25
2012
Maximum AM in the basis = 2
2014
-SYMMETRY INFORMATION;
2015
Computational point group = C2v
2016
Number of irreps = 4
2017
Wrote 13617 two-electron integrals to IWL file 33
2019
******************************************************************************
2020
tstop called on boromir.chem
2021
Sat Aug 30 12:39:04 2003
2023
user time = 0.05 seconds = 0.00 minutes
2024
system time = 0.00 seconds = 0.00 minutes
2025
total time = 0 seconds = 0.00 minutes
2026
******************************************************************************
2027
tstart called on boromir.chem
2028
Sat Aug 30 12:39:04 2003
2031
------------------------------------------
2033
CSCF3.0: An SCF program written in C
2035
Written by too many people to mention here
2037
------------------------------------------
2039
I think the multiplicity is 1.
2040
If this is wrong, please specify the MULTP keyword
2042
label = 6-31G** SCF H2O
2053
nuclear repulsion energy 9.3218401661103
2055
using old vector from file30 as initial guess
2056
energy from old vector: -76.02348027
2058
level shift = 0.100000
2059
diis scale factor = 1.000000
2060
iterations before extrapolation = 0
2061
6 error matrices will be kept
2063
keeping integrals in 114320 bytes of core
2065
The lowest eigenvalue of the overlap matrix was 2.231345e-02
2068
Reading Occupations from file30
2070
Symmetry block: A1 A2 B1 B2
2074
reading integrals in the IWL format from files 33,35,36,37
2075
wrote 6516 integrals to file92
2077
iter total energy delta E delta P diiser
2078
1 -76.0235610523 8.534540e+01 0.000000e+00 0.000000e+00
2079
2 -76.0236105236 4.947129e-05 1.194457e-04 3.101660e-03
2080
3 -76.0236123404 1.816763e-06 2.455013e-05 7.096327e-04
2081
4 -76.0236125042 1.638118e-07 4.925821e-06 2.384495e-04
2082
5 -76.0236125115 7.249099e-09 1.423389e-06 4.242809e-05
2083
6 -76.0236125118 3.706333e-10 3.512826e-07 8.833030e-06
2084
7 -76.0236125119 2.589218e-11 1.368631e-07 1.902650e-06
2085
8 -76.0236125119 5.684342e-13 1.841675e-08 2.541118e-07
2087
Correcting phases of orbitals.
2089
Orbital energies (a.u.):
2091
Doubly occupied orbitals
2092
1A1 -20.557284 2A1 -1.345906 1B2 -0.713856
2093
3A1 -0.567750 1B1 -0.497471
2097
4A1 0.215210 2B2 0.308263 3B2 1.017363
2098
5A1 1.091889 6A1 1.134321 2B1 1.169061
2099
4B2 1.295510 7A1 1.410888 1A2 1.802016
2100
8A1 1.830973 3B1 1.932091 5B2 2.580237
2101
9A1 2.587661 6B2 2.840717 4B1 2.995213
2102
2A2 3.006751 10A1 3.405180 11A1 3.744314
2103
7B2 3.943168 12A1 4.128924
2106
SCF total energy = -76.023612511853
2107
kinetic energy = 75.861270220811
2108
nuc. attr. energy = -199.187641032197
2109
elec. rep. energy = 47.302758299533
2110
potential energy = -151.884882732664
2111
virial theorem = 1.997864580679
2112
wavefunction norm = 1.000000000000
2113
******************************************************************************
2114
tstop called on boromir.chem
2115
Sat Aug 30 12:39:04 2003
2117
user time = 0.01 seconds = 0.00 minutes
2118
system time = 0.01 seconds = 0.00 minutes
2119
total time = 0 seconds = 0.00 minutes
2121
******* OPTKING: --disp_irrep --irrep 1
2123
Cartesian geometry and possibly gradient in a.u. with masses
2124
8.0 15.99491462 0.0000000000 0.0000000000 -0.1198922637
2125
1.0 1.00782503 0.0000000000 1.4258986773 0.9513886147
2126
1.0 1.00782503 0.0000000000 -1.4258986773 0.9513886147
2128
Simple Internal Coordinates and Values
2130
(1 1 2) (0.94378132)
2131
(2 1 3) (0.94378132)
2133
(3 2 1 3) (106.16475951)
2135
Symmetry Adapted Internal Coordinates = (
2137
(-0.70 -0.70 -0.08))
2143
Found 2 internals of irrep 1
2144
Generating a total of 4 displacements using 3-point formula for modes of irrep 1.
2147
-0.00100 0.00000 0.00000
2148
0.00100 0.00000 0.00000
2149
0.00000 -0.00100 0.00000
2150
0.00000 0.00100 0.00000
2152
Back-transformation to cartesian coordinates...
2153
Iter RMS Delta(dx) RMS Delta(dq)
2154
2 0.000321964556 0.000000033518
2155
3 0.000000012014 0.000000000000
2156
Convergence to displaced geometry took 3 iterations.
2158
Displaced geometry 1 in a.u.
2160
8.0 0.0000000000 0.0000000000 -0.1199756085
2161
1.0 0.0000000000 1.4270054499 0.9520499853
2162
1.0 0.0000000000 -1.4270054499 0.9520499853
2164
Back-transformation to cartesian coordinates...
2165
Iter RMS Delta(dx) RMS Delta(dq)
2166
2 0.000321964556 0.000000033568
2167
3 0.000000012014 0.000000000000
2168
Convergence to displaced geometry took 3 iterations.
2170
Displaced geometry 2 in a.u.
2172
8.0 0.0000000000 -0.0000000000 -0.1198089096
2173
1.0 0.0000000000 1.4247919648 0.9507271692
2174
1.0 0.0000000000 -1.4247919648 0.9507271692
2176
Back-transformation to cartesian coordinates...
2177
Iter RMS Delta(dx) RMS Delta(dq)
2178
2 0.000205497040 0.000000101456
2179
3 0.000000055814 0.000000000000
2180
Convergence to displaced geometry took 3 iterations.
2182
Displaced geometry 3 in a.u.
2184
8.0 0.0000000000 0.0000000000 -0.1199787871
2185
1.0 0.0000000000 1.4254475322 0.9520752090
2186
1.0 0.0000000000 -1.4254475322 0.9520752090
2188
Back-transformation to cartesian coordinates...
2189
Iter RMS Delta(dx) RMS Delta(dq)
2190
2 0.000205497040 0.000000101436
2191
3 0.000000055814 0.000000000000
2192
Convergence to displaced geometry took 3 iterations.
2194
Displaced geometry 4 in a.u.
2196
8.0 0.0000000000 0.0000000000 -0.1198057199
2197
1.0 0.0000000000 1.4263494059 0.9507018576
2198
1.0 0.0000000000 -1.4263494059 0.9507018576
2199
Produced a total of 4 displacements.
2201
******** OPTKING execution completed ********
2204
******* OPTKING: --disp_load
2206
** Geometry for displacement 1 sent to chkpt. **
2208
******** OPTKING execution completed ********
2210
******************************************************************************
2211
tstart called on boromir.chem
2212
Sat Aug 30 12:39:04 2003
2214
--------------------------------------------
2215
CINTS: An integrals program written in C
2216
Justin T. Fermann and Edward F. Valeev
2217
--------------------------------------------
2222
Integral tolerance = 1e-15
2223
Max. memory to use = 2500000 double words
2224
Number of threads = 1
2225
LIBINT's real type length = 64 bit
2227
-CALCULATION CONSTANTS:
2228
Label = 6-31G** SCF H2O
2230
Number of atomic orbitals = 25
2231
Number of symmetry orbitals = 25
2232
Maximum AM in the basis = 2
2234
-SYMMETRY INFORMATION;
2235
Computational point group = C2v
2236
Number of irreps = 4
2237
Wrote 13617 two-electron integrals to IWL file 33
2239
******************************************************************************
2240
tstop called on boromir.chem
2241
Sat Aug 30 12:39:04 2003
2243
user time = 0.05 seconds = 0.00 minutes
2244
system time = 0.00 seconds = 0.00 minutes
2245
total time = 0 seconds = 0.00 minutes
2246
******************************************************************************
2247
tstart called on boromir.chem
2248
Sat Aug 30 12:39:04 2003
2251
------------------------------------------
2253
CSCF3.0: An SCF program written in C
2255
Written by too many people to mention here
2257
------------------------------------------
2259
I think the multiplicity is 1.
2260
If this is wrong, please specify the MULTP keyword
2262
label = 6-31G** SCF H2O
2273
nuclear repulsion energy 9.3148721016567
2275
using old vector from file30 as initial guess
2276
energy from old vector: -76.02361251
2278
level shift = 0.100000
2279
diis scale factor = 1.000000
2280
iterations before extrapolation = 0
2281
6 error matrices will be kept
2283
keeping integrals in 114320 bytes of core
2285
The lowest eigenvalue of the overlap matrix was 2.233870e-02
2288
Reading Occupations from file30
2290
Symmetry block: A1 A2 B1 B2
2294
reading integrals in the IWL format from files 33,35,36,37
2295
wrote 6516 integrals to file92
2297
iter total energy delta E delta P diiser
2298
1 -76.0236084412 8.533848e+01 0.000000e+00 0.000000e+00
2299
2 -76.0236087403 2.991143e-07 8.288563e-06 2.027854e-04
2300
3 -76.0236087674 2.716621e-08 2.673386e-06 9.977971e-05
2301
4 -76.0236087726 5.118636e-09 1.109910e-06 3.026666e-05
2302
5 -76.0236087731 5.475727e-10 5.120614e-07 9.930826e-06
2303
6 -76.0236087731 2.373213e-11 1.242701e-07 1.884893e-06
2304
7 -76.0236087731 1.236344e-12 3.013873e-08 3.422257e-07
2306
Correcting phases of orbitals.
2308
Orbital energies (a.u.):
2310
Doubly occupied orbitals
2311
1A1 -20.557406 2A1 -1.345528 1B2 -0.713472
2312
3A1 -0.567615 1B1 -0.497415
2316
4A1 0.215062 2B2 0.308088 3B2 1.017037
2317
5A1 1.091337 6A1 1.134197 2B1 1.169081
2318
4B2 1.295475 7A1 1.410743 1A2 1.801901
2319
8A1 1.830969 3B1 1.932050 5B2 2.579347
2320
9A1 2.586697 6B2 2.839236 4B1 2.994316
2321
2A2 3.005926 10A1 3.403801 11A1 3.742636
2322
7B2 3.941897 12A1 4.128303
2325
SCF total energy = -76.023608773127
2326
kinetic energy = 75.858377762773
2327
nuc. attr. energy = -199.172468239030
2328
elec. rep. energy = 47.290481703131
2329
potential energy = -151.881986535900
2330
virial theorem = 1.997826582913
2331
wavefunction norm = 1.000000000000
2332
******************************************************************************
2333
tstop called on boromir.chem
2334
Sat Aug 30 12:39:04 2003
2336
user time = 0.00 seconds = 0.00 minutes
2337
system time = 0.01 seconds = 0.00 minutes
2338
total time = 0 seconds = 0.00 minutes
2340
******* OPTKING: --energy_save
2342
Cartesian geometry and possibly gradient in a.u. with masses
2343
8.0 15.99491462 0.0000000000 0.0000000000 -0.1199756085
2344
1.0 1.00782503 0.0000000000 1.4270054499 0.9520499853
2345
1.0 1.00782503 0.0000000000 -1.4270054499 0.9520499853
2347
Simple Internal Coordinates and Values
2349
(1 1 2) (0.94448629)
2350
(2 1 3) (0.94448629)
2352
(3 2 1 3) (106.16921529)
2355
******** OPTKING execution completed ********
2358
******* OPTKING: --disp_load
2360
** Geometry for displacement 2 sent to chkpt. **
2362
******** OPTKING execution completed ********
2364
******************************************************************************
2365
tstart called on boromir.chem
2366
Sat Aug 30 12:39:04 2003
2368
--------------------------------------------
2369
CINTS: An integrals program written in C
2370
Justin T. Fermann and Edward F. Valeev
2371
--------------------------------------------
2376
Integral tolerance = 1e-15
2377
Max. memory to use = 2500000 double words
2378
Number of threads = 1
2379
LIBINT's real type length = 64 bit
2381
-CALCULATION CONSTANTS:
2382
Label = 6-31G** SCF H2O
2384
Number of atomic orbitals = 25
2385
Number of symmetry orbitals = 25
2386
Maximum AM in the basis = 2
2388
-SYMMETRY INFORMATION;
2389
Computational point group = C2v
2390
Number of irreps = 4
2391
Wrote 13617 two-electron integrals to IWL file 33
2393
******************************************************************************
2394
tstop called on boromir.chem
2395
Sat Aug 30 12:39:04 2003
2397
user time = 0.05 seconds = 0.00 minutes
2398
system time = 0.00 seconds = 0.00 minutes
2399
total time = 0 seconds = 0.00 minutes
2400
******************************************************************************
2401
tstart called on boromir.chem
2402
Sat Aug 30 12:39:04 2003
2405
------------------------------------------
2407
CSCF3.0: An SCF program written in C
2409
Written by too many people to mention here
2411
------------------------------------------
2413
I think the multiplicity is 1.
2414
If this is wrong, please specify the MULTP keyword
2416
label = 6-31G** SCF H2O
2427
nuclear repulsion energy 9.3288186491821
2429
using old vector from file30 as initial guess
2430
energy from old vector: -76.02360877
2432
level shift = 0.100000
2433
diis scale factor = 1.000000
2434
iterations before extrapolation = 0
2435
6 error matrices will be kept
2437
keeping integrals in 114320 bytes of core
2439
The lowest eigenvalue of the overlap matrix was 2.228821e-02
2442
Reading Occupations from file30
2444
Symmetry block: A1 A2 B1 B2
2448
reading integrals in the IWL format from files 33,35,36,37
2449
wrote 6516 integrals to file92
2451
iter total energy delta E delta P diiser
2452
1 -76.0236126858 8.535243e+01 0.000000e+00 0.000000e+00
2453
2 -76.0236138829 1.197115e-06 1.658497e-05 4.062583e-04
2454
3 -76.0236139916 1.087357e-07 5.350611e-06 1.996726e-04
2455
4 -76.0236140121 2.045877e-08 2.218592e-06 6.053446e-05
2456
5 -76.0236140143 2.186837e-09 1.024566e-06 1.981312e-05
2457
6 -76.0236140144 9.461587e-11 2.485513e-07 3.766456e-06
2458
7 -76.0236140144 4.902745e-12 6.011961e-08 6.855052e-07
2460
Correcting phases of orbitals.
2462
Orbital energies (a.u.):
2464
Doubly occupied orbitals
2465
1A1 -20.557162 2A1 -1.346286 1B2 -0.714239
2466
3A1 -0.567885 1B1 -0.497527
2470
4A1 0.215357 2B2 0.308438 3B2 1.017691
2471
5A1 1.092437 6A1 1.134450 2B1 1.169040
2472
4B2 1.295546 7A1 1.411032 1A2 1.802131
2473
8A1 1.830978 3B1 1.932131 5B2 2.581129
2474
9A1 2.588625 6B2 2.842197 4B1 2.996109
2475
2A2 3.007576 10A1 3.406559 11A1 3.745996
2476
7B2 3.944447 12A1 4.129551
2479
SCF total energy = -76.023614014386
2480
kinetic energy = 75.864170020157
2481
nuc. attr. energy = -199.202835317856
2482
elec. rep. energy = 47.315051283312
2483
potential energy = -151.887784034544
2484
virial theorem = 1.997902704360
2485
wavefunction norm = 1.000000000000
2486
******************************************************************************
2487
tstop called on boromir.chem
2488
Sat Aug 30 12:39:04 2003
2490
user time = 0.02 seconds = 0.00 minutes
2491
system time = 0.00 seconds = 0.00 minutes
2492
total time = 0 seconds = 0.00 minutes
2494
******* OPTKING: --energy_save
2496
Cartesian geometry and possibly gradient in a.u. with masses
2497
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1198089096
2498
1.0 1.00782503 0.0000000000 1.4247919648 0.9507271692
2499
1.0 1.00782503 0.0000000000 -1.4247919648 0.9507271692
2501
Simple Internal Coordinates and Values
2503
(1 1 2) (0.94307635)
2504
(2 1 3) (0.94307635)
2506
(3 2 1 3) (106.16030373)
2509
******** OPTKING execution completed ********
2512
******* OPTKING: --disp_load
2514
** Geometry for displacement 3 sent to chkpt. **
2516
******** OPTKING execution completed ********
2518
******************************************************************************
2519
tstart called on boromir.chem
2520
Sat Aug 30 12:39:05 2003
2522
--------------------------------------------
2523
CINTS: An integrals program written in C
2524
Justin T. Fermann and Edward F. Valeev
2525
--------------------------------------------
2530
Integral tolerance = 1e-15
2531
Max. memory to use = 2500000 double words
2532
Number of threads = 1
2533
LIBINT's real type length = 64 bit
2535
-CALCULATION CONSTANTS:
2536
Label = 6-31G** SCF H2O
2538
Number of atomic orbitals = 25
2539
Number of symmetry orbitals = 25
2540
Maximum AM in the basis = 2
2542
-SYMMETRY INFORMATION;
2543
Computational point group = C2v
2544
Number of irreps = 4
2545
Wrote 13617 two-electron integrals to IWL file 33
2547
******************************************************************************
2548
tstop called on boromir.chem
2549
Sat Aug 30 12:39:05 2003
2551
user time = 0.05 seconds = 0.00 minutes
2552
system time = 0.00 seconds = 0.00 minutes
2553
total time = 0 seconds = 0.00 minutes
2554
******************************************************************************
2555
tstart called on boromir.chem
2556
Sat Aug 30 12:39:05 2003
2559
------------------------------------------
2561
CSCF3.0: An SCF program written in C
2563
Written by too many people to mention here
2565
------------------------------------------
2567
I think the multiplicity is 1.
2568
If this is wrong, please specify the MULTP keyword
2570
label = 6-31G** SCF H2O
2581
nuclear repulsion energy 9.3214284620850
2583
using old vector from file30 as initial guess
2584
energy from old vector: -76.02361401
2586
level shift = 0.100000
2587
diis scale factor = 1.000000
2588
iterations before extrapolation = 0
2589
6 error matrices will be kept
2591
keeping integrals in 114320 bytes of core
2593
The lowest eigenvalue of the overlap matrix was 2.231407e-02
2596
Reading Occupations from file30
2598
Symmetry block: A1 A2 B1 B2
2602
reading integrals in the IWL format from files 33,35,36,37
2603
wrote 6516 integrals to file92
2605
iter total energy delta E delta P diiser
2606
1 -76.0236124618 8.534504e+01 0.000000e+00 0.000000e+00
2607
2 -76.0236128649 4.031373e-07 1.026044e-05 2.510689e-04
2608
3 -76.0236129047 3.979933e-08 3.282850e-06 1.155770e-04
2609
4 -76.0236129126 7.860478e-09 1.411318e-06 3.742241e-05
2610
5 -76.0236129135 9.185754e-10 6.922000e-07 1.247046e-05
2611
6 -76.0236129135 2.816591e-11 1.338497e-07 2.036908e-06
2612
7 -76.0236129135 1.861622e-12 3.711504e-08 3.846715e-07
2614
Correcting phases of orbitals.
2616
Orbital energies (a.u.):
2618
Doubly occupied orbitals
2619
1A1 -20.557327 2A1 -1.345928 1B2 -0.713719
2620
3A1 -0.567858 1B1 -0.497490
2624
4A1 0.215189 2B2 0.308247 3B2 1.017098
2625
5A1 1.092019 6A1 1.134344 2B1 1.169046
2626
4B2 1.295499 7A1 1.411069 1A2 1.802128
2627
8A1 1.830533 3B1 1.931890 5B2 2.580621
2628
9A1 2.587642 6B2 2.840428 4B1 2.995563
2629
2A2 3.006317 10A1 3.405067 11A1 3.744082
2630
7B2 3.943290 12A1 4.128543
2633
SCF total energy = -76.023612913542
2634
kinetic energy = 75.861146147152
2635
nuc. attr. energy = -199.186586620166
2636
elec. rep. energy = 47.301827559472
2637
potential energy = -151.884759060693
2638
virial theorem = 1.997862943365
2639
wavefunction norm = 1.000000000000
2640
******************************************************************************
2641
tstop called on boromir.chem
2642
Sat Aug 30 12:39:05 2003
2644
user time = 0.00 seconds = 0.00 minutes
2645
system time = 0.01 seconds = 0.00 minutes
2646
total time = 0 seconds = 0.00 minutes
2648
******* OPTKING: --energy_save
2650
Cartesian geometry and possibly gradient in a.u. with masses
2651
8.0 15.99491462 0.0000000000 0.0000000000 -0.1199787871
2652
1.0 1.00782503 0.0000000000 1.4254475322 0.9520752090
2653
1.0 1.00782503 0.0000000000 -1.4254475322 0.9520752090
2655
Simple Internal Coordinates and Values
2657
(1 1 2) (0.94383631)
2658
(2 1 3) (0.94383631)
2660
(3 2 1 3) (106.10763726)
2663
******** OPTKING execution completed ********
2666
******* OPTKING: --disp_load
2668
** Geometry for displacement 4 sent to chkpt. **
2670
******** OPTKING execution completed ********
2672
******************************************************************************
2673
tstart called on boromir.chem
2674
Sat Aug 30 12:39:05 2003
2676
--------------------------------------------
2677
CINTS: An integrals program written in C
2678
Justin T. Fermann and Edward F. Valeev
2679
--------------------------------------------
2684
Integral tolerance = 1e-15
2685
Max. memory to use = 2500000 double words
2686
Number of threads = 1
2687
LIBINT's real type length = 64 bit
2689
-CALCULATION CONSTANTS:
2690
Label = 6-31G** SCF H2O
2692
Number of atomic orbitals = 25
2693
Number of symmetry orbitals = 25
2694
Maximum AM in the basis = 2
2696
-SYMMETRY INFORMATION;
2697
Computational point group = C2v
2698
Number of irreps = 4
2699
Wrote 13617 two-electron integrals to IWL file 33
2701
******************************************************************************
2702
tstop called on boromir.chem
2703
Sat Aug 30 12:39:05 2003
2705
user time = 0.04 seconds = 0.00 minutes
2706
system time = 0.00 seconds = 0.00 minutes
2707
total time = 0 seconds = 0.00 minutes
2708
******************************************************************************
2709
tstart called on boromir.chem
2710
Sat Aug 30 12:39:05 2003
2713
------------------------------------------
2715
CSCF3.0: An SCF program written in C
2717
Written by too many people to mention here
2719
------------------------------------------
2721
I think the multiplicity is 1.
2722
If this is wrong, please specify the MULTP keyword
2724
label = 6-31G** SCF H2O
2735
nuclear repulsion energy 9.3222521036260
2737
using old vector from file30 as initial guess
2738
energy from old vector: -76.02361291
2740
level shift = 0.100000
2741
diis scale factor = 1.000000
2742
iterations before extrapolation = 0
2743
6 error matrices will be kept
2745
keeping integrals in 114320 bytes of core
2747
The lowest eigenvalue of the overlap matrix was 2.231284e-02
2750
Reading Occupations from file30
2752
Symmetry block: A1 A2 B1 B2
2756
reading integrals in the IWL format from files 33,35,36,37
2757
wrote 6516 integrals to file92
2759
iter total energy delta E delta P diiser
2760
1 -76.0236117712 8.534586e+01 0.000000e+00 0.000000e+00
2761
2 -76.0236119213 1.501201e-07 7.188453e-06 1.631637e-04
2762
3 -76.0236119312 9.943335e-09 1.881778e-06 5.056705e-05
2763
4 -76.0236119323 1.010960e-09 4.707956e-07 1.454715e-05
2764
5 -76.0236119325 1.946034e-10 3.200032e-07 5.611108e-06
2765
6 -76.0236119325 5.471179e-12 6.249249e-08 8.214375e-07
2767
Correcting phases of orbitals.
2769
Orbital energies (a.u.):
2771
Doubly occupied orbitals
2772
1A1 -20.557241 2A1 -1.345885 1B2 -0.713992
2773
3A1 -0.567642 1B1 -0.497452
2777
4A1 0.215230 2B2 0.308278 3B2 1.017629
2778
5A1 1.091757 6A1 1.134298 2B1 1.169075
2779
4B2 1.295520 7A1 1.410708 1A2 1.801903
2780
8A1 1.831413 3B1 1.932291 5B2 2.579851
2781
9A1 2.587679 6B2 2.841008 4B1 2.994861
2782
2A2 3.007185 10A1 3.405291 11A1 3.744548
2783
7B2 3.943046 12A1 4.129307
2786
SCF total energy = -76.023611932461
2787
kinetic energy = 75.861394675443
2788
nuc. attr. energy = -199.188696187882
2789
elec. rep. energy = 47.303689579978
2790
potential energy = -151.885006607904
2791
virial theorem = 1.997866225336
2792
wavefunction norm = 1.000000000000
2793
******************************************************************************
2794
tstop called on boromir.chem
2795
Sat Aug 30 12:39:05 2003
2797
user time = 0.01 seconds = 0.00 minutes
2798
system time = 0.00 seconds = 0.00 minutes
2799
total time = 0 seconds = 0.00 minutes
2801
******* OPTKING: --energy_save
2803
Cartesian geometry and possibly gradient in a.u. with masses
2804
8.0 15.99491462 0.0000000000 0.0000000000 -0.1198057199
2805
1.0 1.00782503 0.0000000000 1.4263494059 0.9507018576
2806
1.0 1.00782503 0.0000000000 -1.4263494059 0.9507018576
2808
Simple Internal Coordinates and Values
2810
(1 1 2) (0.94372633)
2811
(2 1 3) (0.94372633)
2813
(3 2 1 3) (106.22188177)
2816
******** OPTKING execution completed ********
2819
******* OPTKING: --grad_energy
2821
Cartesian geometry and possibly gradient in a.u. with masses
2822
8.0 15.99491462 0.0000000000 0.0000000000 -0.1198057199
2823
1.0 1.00782503 0.0000000000 1.4263494059 0.9507018576
2824
1.0 1.00782503 0.0000000000 -1.4263494059 0.9507018576
2826
Simple Internal Coordinates and Values
2828
(1 1 2) (0.94372633)
2829
(2 1 3) (0.94372633)
2831
(3 2 1 3) (106.22188177)
2833
** Calculating file11.dat from energies. **
2837
(-0.70 -0.70 -0.08))
2841
Displacement energies, Check for precision!
2847
******** OPTKING execution completed ********
2850
------------------------------------------------------
2851
OPTKING: for internal coordinate optimizations
2852
------------------------------------------------------
2854
Cartesian geometry and possibly gradient in a.u. with masses
2855
8.0 15.99491462 0.0000000000 0.0000000000 -0.1198922637
2856
1.0 1.00782503 0.0000000000 1.4258986773 0.9513886147
2857
1.0 1.00782503 0.0000000000 -1.4258986773 0.9513886147
2858
-0.0000000000 -0.0000000000 -0.0005361245
2859
-0.0000000000 0.0010035518 0.0002680622
2860
-0.0000000000 -0.0010035518 0.0002680622
2862
Simple Internal Coordinates and Values
2864
(1 1 2) (0.94378132)
2865
(2 1 3) (0.94378132)
2867
(3 2 1 3) (106.16475951)
2869
** Taking normal optimization step. **
2873
(-0.70 -0.70 -0.08))
2878
Current SCF energy before step -76.0236125119
2880
Taking geometry step number 3
2882
BuB^t Determinant: 2.489215e+00
2884
Force Constants read from PSIF_OPTKING
2886
Performing BFGS Hessian update with previous 2 gradient(s).
2888
Scaling displacements by 1.000000
2890
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
2891
Value Force Displacement New Value
2892
1 -1.4747645693 0.0114252737 0.0013204628 -1.4734441065
2893
2 1.7435153520 -0.0021386307 -0.0031180257 1.7403973263
2894
MAX force: 0.0114252737 RMS force: 0.0082192038
2896
Back-transformation to cartesian coordinates...
2897
Iter RMS Delta(dx) RMS Delta(dq)
2898
2 0.000782597525 0.000002195243
2899
3 0.000000725658 0.000000000002
2900
4 0.000000000001 0.000000000000
2901
Convergence to displaced geometry took 4 iterations.
2903
New Cartesian Geometry in a.u.
2904
8.0 0.0000000000 0.0000000000 -0.1200516573
2905
1.0 0.0000000000 1.4230307805 0.9526534604
2906
1.0 0.0000000000 -1.4230307805 0.9526534604
2908
Geometry written to chkpt
2910
******** OPTKING execution completed ********
2912
******************************************************************************
2913
tstart called on boromir.chem
2914
Sat Aug 30 12:39:05 2003
2916
--------------------------------------------
2917
CINTS: An integrals program written in C
2918
Justin T. Fermann and Edward F. Valeev
2919
--------------------------------------------
2924
Integral tolerance = 1e-15
2925
Max. memory to use = 2500000 double words
2926
Number of threads = 1
2927
LIBINT's real type length = 64 bit
2929
-CALCULATION CONSTANTS:
2930
Label = 6-31G** SCF H2O
2932
Number of atomic orbitals = 25
2933
Number of symmetry orbitals = 25
2934
Maximum AM in the basis = 2
2936
-SYMMETRY INFORMATION;
2937
Computational point group = C2v
2938
Number of irreps = 4
2939
Wrote 13617 two-electron integrals to IWL file 33
2941
******************************************************************************
2942
tstop called on boromir.chem
2943
Sat Aug 30 12:39:05 2003
2945
user time = 0.05 seconds = 0.00 minutes
2946
system time = 0.00 seconds = 0.00 minutes
2947
total time = 0 seconds = 0.00 minutes
2948
******************************************************************************
2949
tstart called on boromir.chem
2950
Sat Aug 30 12:39:05 2003
2953
------------------------------------------
2955
CSCF3.0: An SCF program written in C
2957
Written by too many people to mention here
2959
------------------------------------------
2961
I think the multiplicity is 1.
2962
If this is wrong, please specify the MULTP keyword
2964
label = 6-31G** SCF H2O
2975
nuclear repulsion energy 9.3297713873079
2977
using old vector from file30 as initial guess
2978
energy from old vector: -76.02361193
2980
level shift = 0.100000
2981
diis scale factor = 1.000000
2982
iterations before extrapolation = 0
2983
6 error matrices will be kept
2985
keeping integrals in 114320 bytes of core
2987
The lowest eigenvalue of the overlap matrix was 2.228207e-02
2990
Reading Occupations from file30
2992
Symmetry block: A1 A2 B1 B2
2996
reading integrals in the IWL format from files 33,35,36,37
2997
wrote 6516 integrals to file92
2999
iter total energy delta E delta P diiser
3000
1 -76.0236141793 8.535339e+01 0.000000e+00 0.000000e+00
3001
2 -76.0236149793 8.000549e-07 1.454569e-05 3.462420e-04
3002
3 -76.0236150088 2.950148e-08 3.173827e-06 9.625111e-05
3003
4 -76.0236150134 4.590007e-09 8.257773e-07 3.649771e-05
3004
5 -76.0236150135 8.978418e-11 1.373989e-07 4.592316e-06
3005
6 -76.0236150135 3.041123e-12 3.017465e-08 9.356941e-07
3007
Correcting phases of orbitals.
3009
Orbital energies (a.u.):
3011
Doubly occupied orbitals
3012
1A1 -20.557255 2A1 -1.346475 1B2 -0.713935
3013
3A1 -0.568265 1B1 -0.497605
3017
4A1 0.215341 2B2 0.308446 3B2 1.016968
3018
5A1 1.093006 6A1 1.134578 2B1 1.168987
3019
4B2 1.295526 7A1 1.411643 1A2 1.802521
3020
8A1 1.829606 3B1 1.931518 5B2 2.582611
3021
9A1 2.588875 6B2 2.841782 4B1 2.997490
3022
2A2 3.006488 10A1 3.406631 11A1 3.745812
3023
7B2 3.945235 12A1 4.128562
3026
SCF total energy = -76.023615013526
3027
kinetic energy = 75.864710929571
3028
nuc. attr. energy = -199.204415306437
3029
elec. rep. energy = 47.316089363340
3030
potential energy = -151.888325943097
3031
virial theorem = 1.997909806263
3032
wavefunction norm = 1.000000000000
3033
******************************************************************************
3034
tstop called on boromir.chem
3035
Sat Aug 30 12:39:05 2003
3037
user time = 0.01 seconds = 0.00 minutes
3038
system time = 0.00 seconds = 0.00 minutes
3039
total time = 0 seconds = 0.00 minutes
3041
******* OPTKING: --disp_irrep --irrep 1
3043
Cartesian geometry and possibly gradient in a.u. with masses
3044
8.0 15.99491462 0.0000000000 0.0000000000 -0.1200516573
3045
1.0 1.00782503 0.0000000000 1.4230307805 0.9526534604
3046
1.0 1.00782503 0.0000000000 -1.4230307805 0.9526534604
3048
Simple Internal Coordinates and Values
3050
(1 1 2) (0.94302190)
3051
(2 1 3) (0.94302190)
3053
(3 2 1 3) (105.98076715)
3055
Symmetry Adapted Internal Coordinates = (
3057
(-0.70 -0.70 -0.08))
3063
Found 2 internals of irrep 1
3064
Generating a total of 4 displacements using 3-point formula for modes of irrep 1.
3067
-0.00100 0.00000 0.00000
3068
0.00100 0.00000 0.00000
3069
0.00000 -0.00100 0.00000
3070
0.00000 0.00100 0.00000
3072
Back-transformation to cartesian coordinates...
3073
Iter RMS Delta(dx) RMS Delta(dq)
3074
2 0.000321910003 0.000000033545
3075
3 0.000000012016 0.000000000000
3076
Convergence to displaced geometry took 3 iterations.
3078
Displaced geometry 1 in a.u.
3080
8.0 0.0000000000 0.0000000000 -0.1201352058
3081
1.0 0.0000000000 1.4241363224 0.9533164478
3082
1.0 0.0000000000 -1.4241363224 0.9533164478
3084
Back-transformation to cartesian coordinates...
3085
Iter RMS Delta(dx) RMS Delta(dq)
3086
2 0.000321910003 0.000000033595
3087
3 0.000000012017 0.000000000000
3088
Convergence to displaced geometry took 3 iterations.
3090
Displaced geometry 2 in a.u.
3092
8.0 0.0000000000 -0.0000000000 -0.1199680994
3093
1.0 0.0000000000 1.4219252989 0.9519903980
3094
1.0 0.0000000000 -1.4219252989 0.9519903980
3096
Back-transformation to cartesian coordinates...
3097
Iter RMS Delta(dx) RMS Delta(dq)
3098
2 0.000205366665 0.000000101392
3099
3 0.000000055766 0.000000000000
3100
Convergence to displaced geometry took 3 iterations.
3102
Displaced geometry 3 in a.u.
3104
8.0 0.0000000000 0.0000000000 -0.1201380356
3105
1.0 0.0000000000 1.4225788254 0.9533389033
3106
1.0 0.0000000000 -1.4225788254 0.9533389033
3108
Back-transformation to cartesian coordinates...
3109
Iter RMS Delta(dx) RMS Delta(dq)
3110
2 0.000205366665 0.000000101372
3111
3 0.000000055765 0.000000000000
3112
Convergence to displaced geometry took 3 iterations.
3114
Displaced geometry 4 in a.u.
3116
8.0 0.0000000000 0.0000000000 -0.1199652585
3117
1.0 0.0000000000 1.4234823197 0.9519678542
3118
1.0 0.0000000000 -1.4234823197 0.9519678542
3119
Produced a total of 4 displacements.
3121
******** OPTKING execution completed ********
3124
******* OPTKING: --disp_load
3126
** Geometry for displacement 1 sent to chkpt. **
3128
******** OPTKING execution completed ********
3130
******************************************************************************
3131
tstart called on boromir.chem
3132
Sat Aug 30 12:39:05 2003
3134
--------------------------------------------
3135
CINTS: An integrals program written in C
3136
Justin T. Fermann and Edward F. Valeev
3137
--------------------------------------------
3142
Integral tolerance = 1e-15
3143
Max. memory to use = 2500000 double words
3144
Number of threads = 1
3145
LIBINT's real type length = 64 bit
3147
-CALCULATION CONSTANTS:
3148
Label = 6-31G** SCF H2O
3150
Number of atomic orbitals = 25
3151
Number of symmetry orbitals = 25
3152
Maximum AM in the basis = 2
3154
-SYMMETRY INFORMATION;
3155
Computational point group = C2v
3156
Number of irreps = 4
3157
Wrote 13617 two-electron integrals to IWL file 33
3159
******************************************************************************
3160
tstop called on boromir.chem
3161
Sat Aug 30 12:39:05 2003
3163
user time = 0.03 seconds = 0.00 minutes
3164
system time = 0.02 seconds = 0.00 minutes
3165
total time = 0 seconds = 0.00 minutes
3166
******************************************************************************
3167
tstart called on boromir.chem
3168
Sat Aug 30 12:39:05 2003
3171
------------------------------------------
3173
CSCF3.0: An SCF program written in C
3175
Written by too many people to mention here
3177
------------------------------------------
3179
I think the multiplicity is 1.
3180
If this is wrong, please specify the MULTP keyword
3182
label = 6-31G** SCF H2O
3193
nuclear repulsion energy 9.3227917442853
3195
using old vector from file30 as initial guess
3196
energy from old vector: -76.02361501
3198
level shift = 0.100000
3199
diis scale factor = 1.000000
3200
iterations before extrapolation = 0
3201
6 error matrices will be kept
3203
keeping integrals in 114320 bytes of core
3205
The lowest eigenvalue of the overlap matrix was 2.230731e-02
3208
Reading Occupations from file30
3210
Symmetry block: A1 A2 B1 B2
3214
reading integrals in the IWL format from files 33,35,36,37
3215
wrote 6516 integrals to file92
3217
iter total energy delta E delta P diiser
3218
1 -76.0236136491 8.534641e+01 0.000000e+00 0.000000e+00
3219
2 -76.0236139487 2.995619e-07 8.298587e-06 2.026851e-04
3220
3 -76.0236139758 2.717366e-08 2.676977e-06 9.978033e-05
3221
4 -76.0236139810 5.121137e-09 1.108867e-06 3.031238e-05
3222
5 -76.0236139815 5.462795e-10 5.109769e-07 9.916069e-06
3223
6 -76.0236139815 2.373213e-11 1.242641e-07 1.886401e-06
3224
7 -76.0236139815 1.222134e-12 3.003337e-08 3.441528e-07
3226
Correcting phases of orbitals.
3228
Orbital energies (a.u.):
3230
Doubly occupied orbitals
3231
1A1 -20.557377 2A1 -1.346095 1B2 -0.713551
3232
3A1 -0.568130 1B1 -0.497549
3236
4A1 0.215194 2B2 0.308271 3B2 1.016642
3237
5A1 1.092466 6A1 1.134439 2B1 1.169008
3238
4B2 1.295490 7A1 1.411500 1A2 1.802405
3239
8A1 1.829602 3B1 1.931477 5B2 2.581717
3240
9A1 2.587911 6B2 2.840300 4B1 2.996592
3241
2A2 3.005664 10A1 3.405256 11A1 3.744131
3242
7B2 3.943956 12A1 4.127938
3245
SCF total energy = -76.023613981542
3246
kinetic energy = 75.861810394707
3247
nuc. attr. energy = -199.189218130902
3248
elec. rep. energy = 47.303793754654
3249
potential energy = -151.885424376249
3250
virial theorem = 1.997871666731
3251
wavefunction norm = 1.000000000000
3252
******************************************************************************
3253
tstop called on boromir.chem
3254
Sat Aug 30 12:39:05 2003
3256
user time = 0.02 seconds = 0.00 minutes
3257
system time = 0.00 seconds = 0.00 minutes
3258
total time = 0 seconds = 0.00 minutes
3260
******* OPTKING: --energy_save
3262
Cartesian geometry and possibly gradient in a.u. with masses
3263
8.0 15.99491462 0.0000000000 0.0000000000 -0.1201352058
3264
1.0 1.00782503 0.0000000000 1.4241363224 0.9533164478
3265
1.0 1.00782503 0.0000000000 -1.4241363224 0.9533164478
3267
Simple Internal Coordinates and Values
3269
(1 1 2) (0.94372687)
3270
(2 1 3) (0.94372687)
3272
(3 2 1 3) (105.98522293)
3275
******** OPTKING execution completed ********
3278
******* OPTKING: --disp_load
3280
** Geometry for displacement 2 sent to chkpt. **
3282
******** OPTKING execution completed ********
3284
******************************************************************************
3285
tstart called on boromir.chem
3286
Sat Aug 30 12:39:05 2003
3288
--------------------------------------------
3289
CINTS: An integrals program written in C
3290
Justin T. Fermann and Edward F. Valeev
3291
--------------------------------------------
3296
Integral tolerance = 1e-15
3297
Max. memory to use = 2500000 double words
3298
Number of threads = 1
3299
LIBINT's real type length = 64 bit
3301
-CALCULATION CONSTANTS:
3302
Label = 6-31G** SCF H2O
3304
Number of atomic orbitals = 25
3305
Number of symmetry orbitals = 25
3306
Maximum AM in the basis = 2
3308
-SYMMETRY INFORMATION;
3309
Computational point group = C2v
3310
Number of irreps = 4
3311
Wrote 13617 two-electron integrals to IWL file 33
3313
******************************************************************************
3314
tstop called on boromir.chem
3315
Sat Aug 30 12:39:05 2003
3317
user time = 0.05 seconds = 0.00 minutes
3318
system time = 0.00 seconds = 0.00 minutes
3319
total time = 0 seconds = 0.00 minutes
3320
******************************************************************************
3321
tstart called on boromir.chem
3322
Sat Aug 30 12:39:05 2003
3325
------------------------------------------
3327
CSCF3.0: An SCF program written in C
3329
Written by too many people to mention here
3331
------------------------------------------
3333
I think the multiplicity is 1.
3334
If this is wrong, please specify the MULTP keyword
3336
label = 6-31G** SCF H2O
3347
nuclear repulsion energy 9.3367614746748
3349
using old vector from file30 as initial guess
3350
energy from old vector: -76.02361398
3352
level shift = 0.100000
3353
diis scale factor = 1.000000
3354
iterations before extrapolation = 0
3355
6 error matrices will be kept
3357
keeping integrals in 114320 bytes of core
3359
The lowest eigenvalue of the overlap matrix was 2.225684e-02
3362
Reading Occupations from file30
3364
Symmetry block: A1 A2 B1 B2
3368
reading integrals in the IWL format from files 33,35,36,37
3369
wrote 6516 integrals to file92
3371
iter total energy delta E delta P diiser
3372
1 -76.0236124663 8.536037e+01 0.000000e+00 0.000000e+00
3373
2 -76.0236136654 1.199073e-06 1.660573e-05 4.060707e-04
3374
3 -76.0236137742 1.087872e-07 5.358113e-06 1.997073e-04
3375
4 -76.0236137947 2.047696e-08 2.217126e-06 6.062711e-05
3376
5 -76.0236137968 2.183867e-09 1.023012e-06 1.979490e-05
3377
6 -76.0236137969 9.467271e-11 2.485830e-07 3.769937e-06
3378
7 -76.0236137969 4.860112e-12 5.991992e-08 6.894940e-07
3380
Correcting phases of orbitals.
3382
Orbital energies (a.u.):
3384
Doubly occupied orbitals
3385
1A1 -20.557132 2A1 -1.346855 1B2 -0.714318
3386
3A1 -0.568400 1B1 -0.497661
3390
4A1 0.215488 2B2 0.308621 3B2 1.017295
3391
5A1 1.093541 6A1 1.134722 2B1 1.168966
3392
4B2 1.295564 7A1 1.411787 1A2 1.802638
3393
8A1 1.829610 3B1 1.931560 5B2 2.583506
3394
9A1 2.589839 6B2 2.843264 4B1 2.998387
3395
2A2 3.007313 10A1 3.408005 11A1 3.747497
3396
7B2 3.946522 12A1 4.129191
3399
SCF total energy = -76.023613796941
3400
kinetic energy = 75.867618214596
3401
nuc. attr. energy = -199.219633155871
3402
elec. rep. energy = 47.328401144334
3403
potential energy = -151.891232011537
3404
virial theorem = 1.997948064101
3405
wavefunction norm = 1.000000000000
3406
******************************************************************************
3407
tstop called on boromir.chem
3408
Sat Aug 30 12:39:05 2003
3410
user time = 0.01 seconds = 0.00 minutes
3411
system time = 0.00 seconds = 0.00 minutes
3412
total time = 0 seconds = 0.00 minutes
3414
******* OPTKING: --energy_save
3416
Cartesian geometry and possibly gradient in a.u. with masses
3417
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1199680994
3418
1.0 1.00782503 0.0000000000 1.4219252989 0.9519903980
3419
1.0 1.00782503 0.0000000000 -1.4219252989 0.9519903980
3421
Simple Internal Coordinates and Values
3423
(1 1 2) (0.94231694)
3424
(2 1 3) (0.94231694)
3426
(3 2 1 3) (105.97631137)
3429
******** OPTKING execution completed ********
3432
******* OPTKING: --disp_load
3434
** Geometry for displacement 3 sent to chkpt. **
3436
******** OPTKING execution completed ********
3438
******************************************************************************
3439
tstart called on boromir.chem
3440
Sat Aug 30 12:39:05 2003
3442
--------------------------------------------
3443
CINTS: An integrals program written in C
3444
Justin T. Fermann and Edward F. Valeev
3445
--------------------------------------------
3450
Integral tolerance = 1e-15
3451
Max. memory to use = 2500000 double words
3452
Number of threads = 1
3453
LIBINT's real type length = 64 bit
3455
-CALCULATION CONSTANTS:
3456
Label = 6-31G** SCF H2O
3458
Number of atomic orbitals = 25
3459
Number of symmetry orbitals = 25
3460
Maximum AM in the basis = 2
3462
-SYMMETRY INFORMATION;
3463
Computational point group = C2v
3464
Number of irreps = 4
3465
Wrote 13617 two-electron integrals to IWL file 33
3467
******************************************************************************
3468
tstop called on boromir.chem
3469
Sat Aug 30 12:39:05 2003
3471
user time = 0.04 seconds = 0.00 minutes
3472
system time = 0.00 seconds = 0.00 minutes
3473
total time = 0 seconds = 0.00 minutes
3474
******************************************************************************
3475
tstart called on boromir.chem
3476
Sat Aug 30 12:39:05 2003
3479
------------------------------------------
3481
CSCF3.0: An SCF program written in C
3483
Written by too many people to mention here
3485
------------------------------------------
3487
I think the multiplicity is 1.
3488
If this is wrong, please specify the MULTP keyword
3490
label = 6-31G** SCF H2O
3501
nuclear repulsion energy 9.3293594891039
3503
using old vector from file30 as initial guess
3504
energy from old vector: -76.02361380
3506
level shift = 0.100000
3507
diis scale factor = 1.000000
3508
iterations before extrapolation = 0
3509
6 error matrices will be kept
3511
keeping integrals in 114320 bytes of core
3513
The lowest eigenvalue of the overlap matrix was 2.228270e-02
3516
Reading Occupations from file30
3518
Symmetry block: A1 A2 B1 B2
3522
reading integrals in the IWL format from files 33,35,36,37
3523
wrote 6516 integrals to file92
3525
iter total energy delta E delta P diiser
3526
1 -76.0236145126 8.535297e+01 0.000000e+00 0.000000e+00
3527
2 -76.0236149162 4.036543e-07 1.027169e-05 2.509798e-04
3528
3 -76.0236149560 3.981916e-08 3.286769e-06 1.156459e-04
3529
4 -76.0236149639 7.859526e-09 1.409514e-06 3.747577e-05
3530
5 -76.0236149648 9.154775e-10 6.903206e-07 1.245185e-05
3531
6 -76.0236149648 2.813749e-11 1.336905e-07 2.036895e-06
3532
7 -76.0236149648 1.833200e-12 3.699848e-08 3.834972e-07
3534
Correcting phases of orbitals.
3536
Orbital energies (a.u.):
3538
Doubly occupied orbitals
3539
1A1 -20.557297 2A1 -1.346496 1B2 -0.713797
3540
3A1 -0.568373 1B1 -0.497624
3544
4A1 0.215321 2B2 0.308431 3B2 1.016704
3545
5A1 1.093130 6A1 1.134607 2B1 1.168973
3546
4B2 1.295517 7A1 1.411826 1A2 1.802634
3547
8A1 1.829164 3B1 1.931317 5B2 2.582991
3548
9A1 2.588856 6B2 2.841502 4B1 2.997839
3549
2A2 3.006055 10A1 3.406506 11A1 3.745583
3550
7B2 3.945356 12A1 4.128182
3553
SCF total energy = -76.023614964848
3554
kinetic energy = 75.864585891807
3555
nuc. attr. energy = -199.203359678257
3556
elec. rep. energy = 47.315158821601
3557
potential energy = -151.888200856655
3558
virial theorem = 1.997908162179
3559
wavefunction norm = 1.000000000000
3560
******************************************************************************
3561
tstop called on boromir.chem
3562
Sat Aug 30 12:39:05 2003
3564
user time = 0.01 seconds = 0.00 minutes
3565
system time = 0.00 seconds = 0.00 minutes
3566
total time = 0 seconds = 0.00 minutes
3568
******* OPTKING: --energy_save
3570
Cartesian geometry and possibly gradient in a.u. with masses
3571
8.0 15.99491462 0.0000000000 0.0000000000 -0.1201380356
3572
1.0 1.00782503 0.0000000000 1.4225788254 0.9533389033
3573
1.0 1.00782503 0.0000000000 -1.4225788254 0.9533389033
3575
Simple Internal Coordinates and Values
3577
(1 1 2) (0.94307689)
3578
(2 1 3) (0.94307689)
3580
(3 2 1 3) (105.92364490)
3583
******** OPTKING execution completed ********
3586
******* OPTKING: --disp_load
3588
** Geometry for displacement 4 sent to chkpt. **
3590
******** OPTKING execution completed ********
3592
******************************************************************************
3593
tstart called on boromir.chem
3594
Sat Aug 30 12:39:05 2003
3596
--------------------------------------------
3597
CINTS: An integrals program written in C
3598
Justin T. Fermann and Edward F. Valeev
3599
--------------------------------------------
3604
Integral tolerance = 1e-15
3605
Max. memory to use = 2500000 double words
3606
Number of threads = 1
3607
LIBINT's real type length = 64 bit
3609
-CALCULATION CONSTANTS:
3610
Label = 6-31G** SCF H2O
3612
Number of atomic orbitals = 25
3613
Number of symmetry orbitals = 25
3614
Maximum AM in the basis = 2
3616
-SYMMETRY INFORMATION;
3617
Computational point group = C2v
3618
Number of irreps = 4
3619
Wrote 13617 two-electron integrals to IWL file 33
3621
******************************************************************************
3622
tstop called on boromir.chem
3623
Sat Aug 30 12:39:05 2003
3625
user time = 0.04 seconds = 0.00 minutes
3626
system time = 0.01 seconds = 0.00 minutes
3627
total time = 0 seconds = 0.00 minutes
3628
******************************************************************************
3629
tstart called on boromir.chem
3630
Sat Aug 30 12:39:05 2003
3633
------------------------------------------
3635
CSCF3.0: An SCF program written in C
3637
Written by too many people to mention here
3639
------------------------------------------
3641
I think the multiplicity is 1.
3642
If this is wrong, please specify the MULTP keyword
3644
label = 6-31G** SCF H2O
3655
nuclear repulsion energy 9.3301835200984
3657
using old vector from file30 as initial guess
3658
energy from old vector: -76.02361496
3660
level shift = 0.100000
3661
diis scale factor = 1.000000
3662
iterations before extrapolation = 0
3663
6 error matrices will be kept
3665
keeping integrals in 114320 bytes of core
3667
The lowest eigenvalue of the overlap matrix was 2.228144e-02
3670
Reading Occupations from file30
3672
Symmetry block: A1 A2 B1 B2
3676
reading integrals in the IWL format from files 33,35,36,37
3677
wrote 6516 integrals to file92
3679
iter total energy delta E delta P diiser
3680
1 -76.0236147223 8.535380e+01 0.000000e+00 0.000000e+00
3681
2 -76.0236148727 1.503801e-07 7.203138e-06 1.633047e-04
3682
3 -76.0236148826 9.934425e-09 1.881650e-06 5.100783e-05
3683
4 -76.0236148837 1.013888e-09 4.702623e-07 1.465044e-05
3684
5 -76.0236148838 1.928697e-10 3.182587e-07 5.589615e-06
3685
6 -76.0236148839 5.400125e-12 6.203806e-08 8.163225e-07
3687
Correcting phases of orbitals.
3689
Orbital energies (a.u.):
3691
Doubly occupied orbitals
3692
1A1 -20.557212 2A1 -1.346453 1B2 -0.714072
3693
3A1 -0.568157 1B1 -0.497586
3697
4A1 0.215362 2B2 0.308461 3B2 1.017233
3698
5A1 1.092881 6A1 1.134550 2B1 1.169002
3699
4B2 1.295536 7A1 1.411461 1A2 1.802408
3700
8A1 1.830047 3B1 1.931719 5B2 2.582228
3701
9A1 2.588894 6B2 2.842065 4B1 2.997140
3702
2A2 3.006922 10A1 3.406753 11A1 3.746043
3703
7B2 3.945114 12A1 4.128942
3706
SCF total energy = -76.023614883855
3707
kinetic energy = 75.864835745916
3708
nuc. attr. energy = -199.205470828062
3709
elec. rep. energy = 47.317020198292
3710
potential energy = -151.888450629770
3711
virial theorem = 1.997911449775
3712
wavefunction norm = 1.000000000000
3713
******************************************************************************
3714
tstop called on boromir.chem
3715
Sat Aug 30 12:39:05 2003
3717
user time = 0.01 seconds = 0.00 minutes
3718
system time = 0.01 seconds = 0.00 minutes
3719
total time = 0 seconds = 0.00 minutes
3721
******* OPTKING: --energy_save
3723
Cartesian geometry and possibly gradient in a.u. with masses
3724
8.0 15.99491462 0.0000000000 0.0000000000 -0.1199652585
3725
1.0 1.00782503 0.0000000000 1.4234823197 0.9519678542
3726
1.0 1.00782503 0.0000000000 -1.4234823197 0.9519678542
3728
Simple Internal Coordinates and Values
3730
(1 1 2) (0.94296691)
3731
(2 1 3) (0.94296691)
3733
(3 2 1 3) (106.03788941)
3736
******** OPTKING execution completed ********
3739
******* OPTKING: --grad_energy
3741
Cartesian geometry and possibly gradient in a.u. with masses
3742
8.0 15.99491462 0.0000000000 0.0000000000 -0.1199652585
3743
1.0 1.00782503 0.0000000000 1.4234823197 0.9519678542
3744
1.0 1.00782503 0.0000000000 -1.4234823197 0.9519678542
3746
Simple Internal Coordinates and Values
3748
(1 1 2) (0.94296691)
3749
(2 1 3) (0.94296691)
3751
(3 2 1 3) (106.03788941)
3753
** Calculating file11.dat from energies. **
3757
(-0.70 -0.70 -0.08))
3761
Displacement energies, Check for precision!
3767
******** OPTKING execution completed ********
3770
------------------------------------------------------
3771
OPTKING: for internal coordinate optimizations
3772
------------------------------------------------------
3774
Cartesian geometry and possibly gradient in a.u. with masses
3775
8.0 15.99491462 0.0000000000 0.0000000000 -0.1200516573
3776
1.0 1.00782503 0.0000000000 1.4230307805 0.9526534604
3777
1.0 1.00782503 0.0000000000 -1.4230307805 0.9526534604
3778
-0.0000000000 0.0000000000 0.0000726226
3779
-0.0000000000 -0.0000172236 -0.0000363113
3780
-0.0000000000 0.0000172236 -0.0000363113
3782
Simple Internal Coordinates and Values
3784
(1 1 2) (0.94302190)
3785
(2 1 3) (0.94302190)
3787
(3 2 1 3) (105.98076715)
3789
** Taking normal optimization step. **
3793
(-0.70 -0.70 -0.08))
3798
Current SCF energy before step -76.0236150135
3800
Taking geometry step number 4
3802
BuB^t Determinant: 2.493225e+00
3804
Force Constants read from PSIF_OPTKING
3806
Performing BFGS Hessian update with previous 3 gradient(s).
3808
Scaling displacements by 1.000000
3810
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
3811
Value Force Displacement New Value
3812
1 -1.4734441065 -0.0004024056 -0.0000383273 -1.4734824339
3813
2 1.7403973263 -0.0001765562 -0.0002408005 1.7401565258
3814
MAX force: 0.0004024056 RMS force: 0.0003107269
3816
Back-transformation to cartesian coordinates...
3817
Iter RMS Delta(dx) RMS Delta(dq)
3818
2 0.000050500945 0.000000009754
3819
3 0.000000003849 0.000000000000
3820
Convergence to displaced geometry took 3 iterations.
3822
New Cartesian Geometry in a.u.
3823
8.0 0.0000000000 0.0000000000 -0.1200756620
3824
1.0 0.0000000000 1.4229643555 0.9528439467
3825
1.0 0.0000000000 -1.4229643555 0.9528439467
3827
Geometry written to chkpt
3829
******** OPTKING execution completed ********
3831
******************************************************************************
3832
tstart called on boromir.chem
3833
Sat Aug 30 12:39:05 2003
3835
--------------------------------------------
3836
CINTS: An integrals program written in C
3837
Justin T. Fermann and Edward F. Valeev
3838
--------------------------------------------
3843
Integral tolerance = 1e-15
3844
Max. memory to use = 2500000 double words
3845
Number of threads = 1
3846
LIBINT's real type length = 64 bit
3848
-CALCULATION CONSTANTS:
3849
Label = 6-31G** SCF H2O
3851
Number of atomic orbitals = 25
3852
Number of symmetry orbitals = 25
3853
Maximum AM in the basis = 2
3855
-SYMMETRY INFORMATION;
3856
Computational point group = C2v
3857
Number of irreps = 4
3858
Wrote 13617 two-electron integrals to IWL file 33
3860
******************************************************************************
3861
tstop called on boromir.chem
3862
Sat Aug 30 12:39:05 2003
3864
user time = 0.04 seconds = 0.00 minutes
3865
system time = 0.01 seconds = 0.00 minutes
3866
total time = 0 seconds = 0.00 minutes
3867
******************************************************************************
3868
tstart called on boromir.chem
3869
Sat Aug 30 12:39:05 2003
3872
------------------------------------------
3874
CSCF3.0: An SCF program written in C
3876
Written by too many people to mention here
3878
------------------------------------------
3880
I think the multiplicity is 1.
3881
If this is wrong, please specify the MULTP keyword
3883
label = 6-31G** SCF H2O
3894
nuclear repulsion energy 9.3294044836156
3896
using old vector from file30 as initial guess
3897
energy from old vector: -76.02361488
3899
level shift = 0.100000
3900
diis scale factor = 1.000000
3901
iterations before extrapolation = 0
3902
6 error matrices will be kept
3904
keeping integrals in 114320 bytes of core
3906
The lowest eigenvalue of the overlap matrix was 2.228319e-02
3909
Reading Occupations from file30
3911
Symmetry block: A1 A2 B1 B2
3915
reading integrals in the IWL format from files 33,35,36,37
3916
wrote 6516 integrals to file92
3918
iter total energy delta E delta P diiser
3919
1 -76.0236149528 8.535302e+01 0.000000e+00 0.000000e+00
3920
2 -76.0236150142 6.144583e-08 4.600582e-06 1.025079e-04
3921
3 -76.0236150186 4.314927e-09 1.244835e-06 3.394969e-05
3922
4 -76.0236150191 5.376393e-10 3.390018e-07 1.051028e-05
3923
5 -76.0236150192 9.075052e-11 2.217555e-07 3.793824e-06
3924
6 -76.0236150192 2.302158e-12 4.155841e-08 5.261240e-07
3926
Correcting phases of orbitals.
3928
Orbital energies (a.u.):
3930
Doubly occupied orbitals
3931
1A1 -20.557270 2A1 -1.346465 1B2 -0.713887
3932
3A1 -0.568286 1B1 -0.497607
3936
4A1 0.215331 2B2 0.308436 3B2 1.016892
3937
5A1 1.093015 6A1 1.134579 2B1 1.168985
3938
4B2 1.295523 7A1 1.411682 1A2 1.802544
3939
8A1 1.829499 3B1 1.931468 5B2 2.582668
3940
9A1 2.588834 6B2 2.841658 4B1 2.997539
3941
2A2 3.006352 10A1 3.406548 11A1 3.745693
3942
7B2 3.945215 12A1 4.128446
3945
SCF total energy = -76.023615019192
3946
kinetic energy = 75.864569577044
3947
nuc. attr. energy = -199.203578537353
3948
elec. rep. energy = 47.315393941117
3949
potential energy = -151.888184596236
3950
virial theorem = 1.997907946865
3951
wavefunction norm = 1.000000000000
3952
******************************************************************************
3953
tstop called on boromir.chem
3954
Sat Aug 30 12:39:05 2003
3956
user time = 0.00 seconds = 0.00 minutes
3957
system time = 0.01 seconds = 0.00 minutes
3958
total time = 0 seconds = 0.00 minutes
3960
******* OPTKING: --disp_irrep --irrep 1
3962
Cartesian geometry and possibly gradient in a.u. with masses
3963
8.0 15.99491462 0.0000000000 0.0000000000 -0.1200756620
3964
1.0 1.00782503 0.0000000000 1.4229643555 0.9528439467
3965
1.0 1.00782503 0.0000000000 -1.4229643555 0.9528439467
3967
Simple Internal Coordinates and Values
3969
(1 1 2) (0.94306216)
3970
(2 1 3) (0.94306216)
3972
(3 2 1 3) (105.96718286)
3974
Symmetry Adapted Internal Coordinates = (
3976
(-0.70 -0.70 -0.08))
3982
Found 2 internals of irrep 1
3983
Generating a total of 4 displacements using 3-point formula for modes of irrep 1.
3986
-0.00100 0.00000 0.00000
3987
0.00100 0.00000 0.00000
3988
0.00000 -0.00100 0.00000
3989
0.00000 0.00100 0.00000
3991
Back-transformation to cartesian coordinates...
3992
Iter RMS Delta(dx) RMS Delta(dq)
3993
2 0.000321906234 0.000000033544
3994
3 0.000000012017 0.000000000000
3995
Convergence to displaced geometry took 3 iterations.
3997
Displaced geometry 1 in a.u.
3999
8.0 0.0000000000 -0.0000000000 -0.1201592249
4000
1.0 0.0000000000 1.4240698106 0.9535070485
4001
1.0 0.0000000000 -1.4240698106 0.9535070485
4003
Back-transformation to cartesian coordinates...
4004
Iter RMS Delta(dx) RMS Delta(dq)
4005
2 0.000321906234 0.000000033594
4006
3 0.000000012017 0.000000000000
4007
Convergence to displaced geometry took 3 iterations.
4009
Displaced geometry 2 in a.u.
4011
8.0 0.0000000000 -0.0000000000 -0.1199920897
4012
1.0 0.0000000000 1.4218589606 0.9521807701
4013
1.0 0.0000000000 -1.4218589606 0.9521807701
4015
Back-transformation to cartesian coordinates...
4016
Iter RMS Delta(dx) RMS Delta(dq)
4017
2 0.000205377990 0.000000101395
4018
3 0.000000055767 0.000000000000
4019
Convergence to displaced geometry took 3 iterations.
4021
Displaced geometry 3 in a.u.
4023
8.0 0.0000000000 0.0000000000 -0.1201620377
4024
1.0 0.0000000000 1.4225122860 0.9535293689
4025
1.0 0.0000000000 -1.4225122860 0.9535293689
4027
Back-transformation to cartesian coordinates...
4028
Iter RMS Delta(dx) RMS Delta(dq)
4029
2 0.000205377990 0.000000101376
4030
3 0.000000055767 0.000000000000
4031
Convergence to displaced geometry took 3 iterations.
4033
Displaced geometry 4 in a.u.
4035
8.0 0.0000000000 -0.0000000000 -0.1199892658
4036
1.0 0.0000000000 1.4234160090 0.9521583612
4037
1.0 0.0000000000 -1.4234160090 0.9521583612
4038
Produced a total of 4 displacements.
4040
******** OPTKING execution completed ********
4043
******* OPTKING: --disp_load
4045
** Geometry for displacement 1 sent to chkpt. **
4047
******** OPTKING execution completed ********
4049
******************************************************************************
4050
tstart called on boromir.chem
4051
Sat Aug 30 12:39:05 2003
4053
--------------------------------------------
4054
CINTS: An integrals program written in C
4055
Justin T. Fermann and Edward F. Valeev
4056
--------------------------------------------
4061
Integral tolerance = 1e-15
4062
Max. memory to use = 2500000 double words
4063
Number of threads = 1
4064
LIBINT's real type length = 64 bit
4066
-CALCULATION CONSTANTS:
4067
Label = 6-31G** SCF H2O
4069
Number of atomic orbitals = 25
4070
Number of symmetry orbitals = 25
4071
Maximum AM in the basis = 2
4073
-SYMMETRY INFORMATION;
4074
Computational point group = C2v
4075
Number of irreps = 4
4076
Wrote 13617 two-electron integrals to IWL file 33
4078
******************************************************************************
4079
tstop called on boromir.chem
4080
Sat Aug 30 12:39:05 2003
4082
user time = 0.04 seconds = 0.00 minutes
4083
system time = 0.01 seconds = 0.00 minutes
4084
total time = 0 seconds = 0.00 minutes
4085
******************************************************************************
4086
tstart called on boromir.chem
4087
Sat Aug 30 12:39:05 2003
4090
------------------------------------------
4092
CSCF3.0: An SCF program written in C
4094
Written by too many people to mention here
4096
------------------------------------------
4098
I think the multiplicity is 1.
4099
If this is wrong, please specify the MULTP keyword
4101
label = 6-31G** SCF H2O
4112
nuclear repulsion energy 9.3224254089528
4114
using old vector from file30 as initial guess
4115
energy from old vector: -76.02361502
4117
level shift = 0.100000
4118
diis scale factor = 1.000000
4119
iterations before extrapolation = 0
4120
6 error matrices will be kept
4122
keeping integrals in 114320 bytes of core
4124
The lowest eigenvalue of the overlap matrix was 2.230843e-02
4127
Reading Occupations from file30
4129
Symmetry block: A1 A2 B1 B2
4133
reading integrals in the IWL format from files 33,35,36,37
4134
wrote 6516 integrals to file92
4136
iter total energy delta E delta P diiser
4137
1 -76.0236135496 8.534604e+01 0.000000e+00 0.000000e+00
4138
2 -76.0236138492 2.996224e-07 8.300018e-06 2.026163e-04
4139
3 -76.0236138764 2.719590e-08 2.677482e-06 9.983426e-05
4140
4 -76.0236138816 5.127845e-09 1.110053e-06 3.029664e-05
4141
5 -76.0236138821 5.479848e-10 5.119352e-07 9.926697e-06
4142
6 -76.0236138821 2.378897e-11 1.244355e-07 1.888611e-06
4143
7 -76.0236138821 1.236344e-12 3.005540e-08 3.446403e-07
4145
Correcting phases of orbitals.
4147
Orbital energies (a.u.):
4149
Doubly occupied orbitals
4150
1A1 -20.557392 2A1 -1.346086 1B2 -0.713504
4151
3A1 -0.568151 1B1 -0.497551
4155
4A1 0.215183 2B2 0.308260 3B2 1.016566
4156
5A1 1.092476 6A1 1.134440 2B1 1.169005
4157
4B2 1.295486 7A1 1.411538 1A2 1.802428
4158
8A1 1.829495 3B1 1.931427 5B2 2.581774
4159
9A1 2.587870 6B2 2.840176 4B1 2.996642
4160
2A2 3.005528 10A1 3.405174 11A1 3.744011
4161
7B2 3.943936 12A1 4.127823
4164
SCF total energy = -76.023613882126
4165
kinetic energy = 75.861669349917
4166
nuc. attr. energy = -199.188382066995
4167
elec. rep. energy = 47.303098834952
4168
potential energy = -151.885283232043
4169
virial theorem = 1.997869812760
4170
wavefunction norm = 1.000000000000
4171
******************************************************************************
4172
tstop called on boromir.chem
4173
Sat Aug 30 12:39:05 2003
4175
user time = 0.02 seconds = 0.00 minutes
4176
system time = 0.00 seconds = 0.00 minutes
4177
total time = 0 seconds = 0.00 minutes
4179
******* OPTKING: --energy_save
4181
Cartesian geometry and possibly gradient in a.u. with masses
4182
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1201592249
4183
1.0 1.00782503 0.0000000000 1.4240698106 0.9535070485
4184
1.0 1.00782503 0.0000000000 -1.4240698106 0.9535070485
4186
Simple Internal Coordinates and Values
4188
(1 1 2) (0.94376713)
4189
(2 1 3) (0.94376713)
4191
(3 2 1 3) (105.97163864)
4194
******** OPTKING execution completed ********
4197
******* OPTKING: --disp_load
4199
** Geometry for displacement 2 sent to chkpt. **
4201
******** OPTKING execution completed ********
4203
******************************************************************************
4204
tstart called on boromir.chem
4205
Sat Aug 30 12:39:05 2003
4207
--------------------------------------------
4208
CINTS: An integrals program written in C
4209
Justin T. Fermann and Edward F. Valeev
4210
--------------------------------------------
4215
Integral tolerance = 1e-15
4216
Max. memory to use = 2500000 double words
4217
Number of threads = 1
4218
LIBINT's real type length = 64 bit
4220
-CALCULATION CONSTANTS:
4221
Label = 6-31G** SCF H2O
4223
Number of atomic orbitals = 25
4224
Number of symmetry orbitals = 25
4225
Maximum AM in the basis = 2
4227
-SYMMETRY INFORMATION;
4228
Computational point group = C2v
4229
Number of irreps = 4
4230
Wrote 13617 two-electron integrals to IWL file 33
4232
******************************************************************************
4233
tstop called on boromir.chem
4234
Sat Aug 30 12:39:05 2003
4236
user time = 0.05 seconds = 0.00 minutes
4237
system time = 0.00 seconds = 0.00 minutes
4238
total time = 0 seconds = 0.00 minutes
4239
******************************************************************************
4240
tstart called on boromir.chem
4241
Sat Aug 30 12:39:05 2003
4244
------------------------------------------
4246
CSCF3.0: An SCF program written in C
4248
Written by too many people to mention here
4250
------------------------------------------
4252
I think the multiplicity is 1.
4253
If this is wrong, please specify the MULTP keyword
4255
label = 6-31G** SCF H2O
4266
nuclear repulsion energy 9.3363940013266
4268
using old vector from file30 as initial guess
4269
energy from old vector: -76.02361388
4271
level shift = 0.100000
4272
diis scale factor = 1.000000
4273
iterations before extrapolation = 0
4274
6 error matrices will be kept
4276
keeping integrals in 114320 bytes of core
4278
The lowest eigenvalue of the overlap matrix was 2.225796e-02
4281
Reading Occupations from file30
4283
Symmetry block: A1 A2 B1 B2
4287
reading integrals in the IWL format from files 33,35,36,37
4288
wrote 6516 integrals to file92
4290
iter total energy delta E delta P diiser
4291
1 -76.0236125778 8.536001e+01 0.000000e+00 0.000000e+00
4292
2 -76.0236137767 1.198956e-06 1.660497e-05 4.060199e-04
4293
3 -76.0236138855 1.087804e-07 5.358064e-06 1.997051e-04
4294
4 -76.0236139060 2.047794e-08 2.217110e-06 6.062510e-05
4295
5 -76.0236139082 2.184123e-09 1.022967e-06 1.979767e-05
4296
6 -76.0236139083 9.468692e-11 2.485614e-07 3.770034e-06
4297
7 -76.0236139083 4.845901e-12 5.991631e-08 6.897222e-07
4299
Correcting phases of orbitals.
4301
Orbital energies (a.u.):
4303
Doubly occupied orbitals
4304
1A1 -20.557147 2A1 -1.346846 1B2 -0.714270
4305
3A1 -0.568421 1B1 -0.497663
4309
4A1 0.215478 2B2 0.308611 3B2 1.017219
4310
5A1 1.093550 6A1 1.134724 2B1 1.168964
4311
4B2 1.295560 7A1 1.411825 1A2 1.802660
4312
8A1 1.829504 3B1 1.931510 5B2 2.583564
4313
9A1 2.589798 6B2 2.843140 4B1 2.998437
4314
2A2 3.007177 10A1 3.407922 11A1 3.747377
4315
7B2 3.946501 12A1 4.129075
4318
SCF total energy = -76.023613908278
4319
kinetic energy = 75.867476365395
4320
nuc. attr. energy = -199.218794865913
4321
elec. rep. energy = 47.327704592240
4322
potential energy = -151.891090273673
4323
virial theorem = 1.997946196782
4324
wavefunction norm = 1.000000000000
4325
******************************************************************************
4326
tstop called on boromir.chem
4327
Sat Aug 30 12:39:05 2003
4329
user time = 0.01 seconds = 0.00 minutes
4330
system time = 0.00 seconds = 0.00 minutes
4331
total time = 0 seconds = 0.00 minutes
4333
******* OPTKING: --energy_save
4335
Cartesian geometry and possibly gradient in a.u. with masses
4336
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1199920897
4337
1.0 1.00782503 0.0000000000 1.4218589606 0.9521807701
4338
1.0 1.00782503 0.0000000000 -1.4218589606 0.9521807701
4340
Simple Internal Coordinates and Values
4342
(1 1 2) (0.94235720)
4343
(2 1 3) (0.94235720)
4345
(3 2 1 3) (105.96272708)
4348
******** OPTKING execution completed ********
4351
******* OPTKING: --disp_load
4353
** Geometry for displacement 3 sent to chkpt. **
4355
******** OPTKING execution completed ********
4357
******************************************************************************
4358
tstart called on boromir.chem
4359
Sat Aug 30 12:39:05 2003
4361
--------------------------------------------
4362
CINTS: An integrals program written in C
4363
Justin T. Fermann and Edward F. Valeev
4364
--------------------------------------------
4369
Integral tolerance = 1e-15
4370
Max. memory to use = 2500000 double words
4371
Number of threads = 1
4372
LIBINT's real type length = 64 bit
4374
-CALCULATION CONSTANTS:
4375
Label = 6-31G** SCF H2O
4377
Number of atomic orbitals = 25
4378
Number of symmetry orbitals = 25
4379
Maximum AM in the basis = 2
4381
-SYMMETRY INFORMATION;
4382
Computational point group = C2v
4383
Number of irreps = 4
4384
Wrote 13617 two-electron integrals to IWL file 33
4386
******************************************************************************
4387
tstop called on boromir.chem
4388
Sat Aug 30 12:39:06 2003
4390
user time = 0.05 seconds = 0.00 minutes
4391
system time = 0.00 seconds = 0.00 minutes
4392
total time = 1 seconds = 0.02 minutes
4393
******************************************************************************
4394
tstart called on boromir.chem
4395
Sat Aug 30 12:39:06 2003
4398
------------------------------------------
4400
CSCF3.0: An SCF program written in C
4402
Written by too many people to mention here
4404
------------------------------------------
4406
I think the multiplicity is 1.
4407
If this is wrong, please specify the MULTP keyword
4409
label = 6-31G** SCF H2O
4420
nuclear repulsion energy 9.3289926687846
4422
using old vector from file30 as initial guess
4423
energy from old vector: -76.02361391
4425
level shift = 0.100000
4426
diis scale factor = 1.000000
4427
iterations before extrapolation = 0
4428
6 error matrices will be kept
4430
keeping integrals in 114320 bytes of core
4432
The lowest eigenvalue of the overlap matrix was 2.228382e-02
4435
Reading Occupations from file30
4437
Symmetry block: A1 A2 B1 B2
4441
reading integrals in the IWL format from files 33,35,36,37
4442
wrote 6516 integrals to file92
4444
iter total energy delta E delta P diiser
4445
1 -76.0236144722 8.535261e+01 0.000000e+00 0.000000e+00
4446
2 -76.0236148759 4.036193e-07 1.027129e-05 2.509515e-04
4447
3 -76.0236149157 3.981856e-08 3.286721e-06 1.156494e-04
4448
4 -76.0236149235 7.859867e-09 1.409485e-06 3.747399e-05
4449
5 -76.0236149245 9.155769e-10 6.902793e-07 1.245345e-05
4450
6 -76.0236149245 2.813749e-11 1.336736e-07 2.036898e-06
4451
7 -76.0236149245 1.847411e-12 3.699870e-08 3.835068e-07
4453
Correcting phases of orbitals.
4455
Orbital energies (a.u.):
4457
Doubly occupied orbitals
4458
1A1 -20.557312 2A1 -1.346487 1B2 -0.713750
4459
3A1 -0.568394 1B1 -0.497626
4463
4A1 0.215310 2B2 0.308420 3B2 1.016628
4464
5A1 1.093139 6A1 1.134608 2B1 1.168970
4465
4B2 1.295513 7A1 1.411864 1A2 1.802657
4466
8A1 1.829058 3B1 1.931268 5B2 2.583049
4467
9A1 2.588815 6B2 2.841378 4B1 2.997889
4468
2A2 3.005920 10A1 3.406423 11A1 3.745463
4469
7B2 3.945336 12A1 4.128067
4472
SCF total energy = -76.023614924493
4473
kinetic energy = 75.864444468467
4474
nuc. attr. energy = -199.202522617444
4475
elec. rep. energy = 47.314463224484
4476
potential energy = -151.888059392960
4477
virial theorem = 1.997906302454
4478
wavefunction norm = 1.000000000000
4479
******************************************************************************
4480
tstop called on boromir.chem
4481
Sat Aug 30 12:39:06 2003
4483
user time = 0.02 seconds = 0.00 minutes
4484
system time = 0.00 seconds = 0.00 minutes
4485
total time = 0 seconds = 0.00 minutes
4487
******* OPTKING: --energy_save
4489
Cartesian geometry and possibly gradient in a.u. with masses
4490
8.0 15.99491462 0.0000000000 0.0000000000 -0.1201620377
4491
1.0 1.00782503 0.0000000000 1.4225122860 0.9535293689
4492
1.0 1.00782503 0.0000000000 -1.4225122860 0.9535293689
4494
Simple Internal Coordinates and Values
4496
(1 1 2) (0.94311715)
4497
(2 1 3) (0.94311715)
4499
(3 2 1 3) (105.91006060)
4502
******** OPTKING execution completed ********
4505
******* OPTKING: --disp_load
4507
** Geometry for displacement 4 sent to chkpt. **
4509
******** OPTKING execution completed ********
4511
******************************************************************************
4512
tstart called on boromir.chem
4513
Sat Aug 30 12:39:06 2003
4515
--------------------------------------------
4516
CINTS: An integrals program written in C
4517
Justin T. Fermann and Edward F. Valeev
4518
--------------------------------------------
4523
Integral tolerance = 1e-15
4524
Max. memory to use = 2500000 double words
4525
Number of threads = 1
4526
LIBINT's real type length = 64 bit
4528
-CALCULATION CONSTANTS:
4529
Label = 6-31G** SCF H2O
4531
Number of atomic orbitals = 25
4532
Number of symmetry orbitals = 25
4533
Maximum AM in the basis = 2
4535
-SYMMETRY INFORMATION;
4536
Computational point group = C2v
4537
Number of irreps = 4
4538
Wrote 13617 two-electron integrals to IWL file 33
4540
******************************************************************************
4541
tstop called on boromir.chem
4542
Sat Aug 30 12:39:06 2003
4544
user time = 0.05 seconds = 0.00 minutes
4545
system time = 0.00 seconds = 0.00 minutes
4546
total time = 0 seconds = 0.00 minutes
4547
******************************************************************************
4548
tstart called on boromir.chem
4549
Sat Aug 30 12:39:06 2003
4552
------------------------------------------
4554
CSCF3.0: An SCF program written in C
4556
Written by too many people to mention here
4558
------------------------------------------
4560
I think the multiplicity is 1.
4561
If this is wrong, please specify the MULTP keyword
4563
label = 6-31G** SCF H2O
4574
nuclear repulsion energy 9.3298165330791
4576
using old vector from file30 as initial guess
4577
energy from old vector: -76.02361492
4579
level shift = 0.100000
4580
diis scale factor = 1.000000
4581
iterations before extrapolation = 0
4582
6 error matrices will be kept
4584
keeping integrals in 114320 bytes of core
4586
The lowest eigenvalue of the overlap matrix was 2.228256e-02
4589
Reading Occupations from file30
4591
Symmetry block: A1 A2 B1 B2
4595
reading integrals in the IWL format from files 33,35,36,37
4596
wrote 6516 integrals to file92
4598
iter total energy delta E delta P diiser
4599
1 -76.0236147740 8.535343e+01 0.000000e+00 0.000000e+00
4600
2 -76.0236149244 1.503821e-07 7.203114e-06 1.633008e-04
4601
3 -76.0236149343 9.933942e-09 1.881511e-06 5.101449e-05
4602
4 -76.0236149353 1.014357e-09 4.703120e-07 1.465664e-05
4603
5 -76.0236149355 1.928839e-10 3.182251e-07 5.589825e-06
4604
6 -76.0236149355 5.414336e-12 6.203502e-08 8.163157e-07
4606
Correcting phases of orbitals.
4608
Orbital energies (a.u.):
4610
Doubly occupied orbitals
4611
1A1 -20.557227 2A1 -1.346444 1B2 -0.714024
4612
3A1 -0.568178 1B1 -0.497588
4616
4A1 0.215351 2B2 0.308451 3B2 1.017157
4617
5A1 1.092890 6A1 1.134551 2B1 1.168999
4618
4B2 1.295532 7A1 1.411500 1A2 1.802431
4619
8A1 1.829940 3B1 1.931669 5B2 2.582286
4620
9A1 2.588853 6B2 2.841940 4B1 2.997190
4621
2A2 3.006786 10A1 3.406671 11A1 3.745923
4622
7B2 3.945094 12A1 4.128826
4625
SCF total energy = -76.023614935513
4626
kinetic energy = 75.864694275798
4627
nuc. attr. energy = -199.204633536507
4628
elec. rep. energy = 47.316324325197
4629
potential energy = -151.888309211311
4630
virial theorem = 1.997909588227
4631
wavefunction norm = 1.000000000000
4632
******************************************************************************
4633
tstop called on boromir.chem
4634
Sat Aug 30 12:39:06 2003
4636
user time = 0.01 seconds = 0.00 minutes
4637
system time = 0.01 seconds = 0.00 minutes
4638
total time = 0 seconds = 0.00 minutes
4640
******* OPTKING: --energy_save
4642
Cartesian geometry and possibly gradient in a.u. with masses
4643
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1199892658
4644
1.0 1.00782503 0.0000000000 1.4234160090 0.9521583612
4645
1.0 1.00782503 0.0000000000 -1.4234160090 0.9521583612
4647
Simple Internal Coordinates and Values
4649
(1 1 2) (0.94300717)
4650
(2 1 3) (0.94300717)
4652
(3 2 1 3) (106.02430512)
4655
******** OPTKING execution completed ********
4658
******* OPTKING: --grad_energy
4660
Cartesian geometry and possibly gradient in a.u. with masses
4661
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1199892658
4662
1.0 1.00782503 0.0000000000 1.4234160090 0.9521583612
4663
1.0 1.00782503 0.0000000000 -1.4234160090 0.9521583612
4665
Simple Internal Coordinates and Values
4667
(1 1 2) (0.94300717)
4668
(2 1 3) (0.94300717)
4670
(3 2 1 3) (106.02430512)
4672
** Calculating file11.dat from energies. **
4676
(-0.70 -0.70 -0.08))
4680
Displacement energies, Check for precision!
4686
******** OPTKING execution completed ********
4689
------------------------------------------------------
4690
OPTKING: for internal coordinate optimizations
4691
------------------------------------------------------
4693
Cartesian geometry and possibly gradient in a.u. with masses
4694
8.0 15.99491462 0.0000000000 0.0000000000 -0.1200756620
4695
1.0 1.00782503 0.0000000000 1.4229643555 0.9528439467
4696
1.0 1.00782503 0.0000000000 -1.4229643555 0.9528439467
4697
-0.0000000000 0.0000000000 -0.0000100777
4698
-0.0000000000 0.0000025107 0.0000050389
4699
-0.0000000000 -0.0000025107 0.0000050389
4701
Simple Internal Coordinates and Values
4703
(1 1 2) (0.94306216)
4704
(2 1 3) (0.94306216)
4706
(3 2 1 3) (105.96718286)
4708
** Taking normal optimization step. **
4712
(-0.70 -0.70 -0.08))
4717
Current SCF energy before step -76.0236150192
4719
Taking geometry step number 5
4721
BuB^t Determinant: 2.493013e+00
4723
Force Constants read from PSIF_OPTKING
4725
Performing BFGS Hessian update with previous 4 gradient(s).
4727
Scaling displacements by 1.000000
4729
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
4730
Value Force Displacement New Value
4731
1 -1.4734824339 0.0000570077 0.0000047967 -1.4734776372
4732
2 1.7401565258 0.0000240217 0.0000287456 1.7401852713
4733
MAX force: 0.0000570077 RMS force: 0.0000437431
4735
Back-transformation to cartesian coordinates...
4736
Iter RMS Delta(dx) RMS Delta(dq)
4737
2 0.000006043933 0.000000000141
4738
3 0.000000000055 0.000000000000
4739
Convergence to displaced geometry took 3 iterations.
4741
New Cartesian Geometry in a.u.
4742
8.0 0.0000000000 0.0000000000 -0.1200727780
4743
1.0 0.0000000000 1.4229720419 0.9528210607
4744
1.0 0.0000000000 -1.4229720419 0.9528210607
4746
Geometry written to chkpt
4748
******** OPTKING execution completed ********
4750
******************************************************************************
4751
tstart called on boromir.chem
4752
Sat Aug 30 12:39:06 2003
4754
--------------------------------------------
4755
CINTS: An integrals program written in C
4756
Justin T. Fermann and Edward F. Valeev
4757
--------------------------------------------
4762
Integral tolerance = 1e-15
4763
Max. memory to use = 2500000 double words
4764
Number of threads = 1
4765
LIBINT's real type length = 64 bit
4767
-CALCULATION CONSTANTS:
4768
Label = 6-31G** SCF H2O
4770
Number of atomic orbitals = 25
4771
Number of symmetry orbitals = 25
4772
Maximum AM in the basis = 2
4774
-SYMMETRY INFORMATION;
4775
Computational point group = C2v
4776
Number of irreps = 4
4777
Wrote 13617 two-electron integrals to IWL file 33
4779
******************************************************************************
4780
tstop called on boromir.chem
4781
Sat Aug 30 12:39:06 2003
4783
user time = 0.03 seconds = 0.00 minutes
4784
system time = 0.01 seconds = 0.00 minutes
4785
total time = 0 seconds = 0.00 minutes
4786
******************************************************************************
4787
tstart called on boromir.chem
4788
Sat Aug 30 12:39:06 2003
4791
------------------------------------------
4793
CSCF3.0: An SCF program written in C
4795
Written by too many people to mention here
4797
------------------------------------------
4799
I think the multiplicity is 1.
4800
If this is wrong, please specify the MULTP keyword
4802
label = 6-31G** SCF H2O
4813
nuclear repulsion energy 9.3294498265972
4815
using old vector from file30 as initial guess
4816
energy from old vector: -76.02361494
4818
level shift = 0.100000
4819
diis scale factor = 1.000000
4820
iterations before extrapolation = 0
4821
6 error matrices will be kept
4823
keeping integrals in 114320 bytes of core
4825
The lowest eigenvalue of the overlap matrix was 2.228305e-02
4828
Reading Occupations from file30
4830
Symmetry block: A1 A2 B1 B2
4834
reading integrals in the IWL format from files 33,35,36,37
4835
wrote 6516 integrals to file92
4837
iter total energy delta E delta P diiser
4838
1 -76.0236149816 8.535306e+01 0.000000e+00 0.000000e+00
4839
2 -76.0236150167 3.515365e-08 3.479818e-06 7.915763e-05
4840
3 -76.0236150190 2.293390e-09 9.026609e-07 2.451710e-05
4841
4 -76.0236150193 2.250289e-10 2.219103e-07 6.921347e-06
4842
5 -76.0236150193 4.358469e-11 1.505187e-07 2.668959e-06
4843
6 -76.0236150193 1.236344e-12 2.957542e-08 3.931165e-07
4845
Correcting phases of orbitals.
4847
Orbital energies (a.u.):
4849
Doubly occupied orbitals
4850
1A1 -20.557268 2A1 -1.346467 1B2 -0.713893
4851
3A1 -0.568284 1B1 -0.497607
4855
4A1 0.215332 2B2 0.308437 3B2 1.016901
4856
5A1 1.093014 6A1 1.134579 2B1 1.168985
4857
4B2 1.295523 7A1 1.411677 1A2 1.802541
4858
8A1 1.829512 3B1 1.931474 5B2 2.582661
4859
9A1 2.588839 6B2 2.841673 4B1 2.997534
4860
2A2 3.006369 10A1 3.406559 11A1 3.745707
4861
7B2 3.945218 12A1 4.128460
4864
SCF total energy = -76.023615019310
4865
kinetic energy = 75.864587029497
4866
nuc. attr. energy = -199.203681720674
4867
elec. rep. energy = 47.315479671867
4868
potential energy = -151.888202048807
4869
virial theorem = 1.997908176429
4870
wavefunction norm = 1.000000000000
4871
******************************************************************************
4872
tstop called on boromir.chem
4873
Sat Aug 30 12:39:06 2003
4875
user time = 0.01 seconds = 0.00 minutes
4876
system time = 0.00 seconds = 0.00 minutes
4877
total time = 0 seconds = 0.00 minutes
4879
******* OPTKING: --disp_irrep --irrep 1
4881
Cartesian geometry and possibly gradient in a.u. with masses
4882
8.0 15.99491462 0.0000000000 0.0000000000 -0.1200727780
4883
1.0 1.00782503 0.0000000000 1.4229720419 0.9528210607
4884
1.0 1.00782503 0.0000000000 -1.4229720419 0.9528210607
4886
Simple Internal Coordinates and Values
4888
(1 1 2) (0.94305720)
4889
(2 1 3) (0.94305720)
4891
(3 2 1 3) (105.96880350)
4893
Symmetry Adapted Internal Coordinates = (
4895
(-0.70 -0.70 -0.08))
4901
Found 2 internals of irrep 1
4902
Generating a total of 4 displacements using 3-point formula for modes of irrep 1.
4905
-0.00100 0.00000 0.00000
4906
0.00100 0.00000 0.00000
4907
0.00000 -0.00100 0.00000
4908
0.00000 0.00100 0.00000
4910
Back-transformation to cartesian coordinates...
4911
Iter RMS Delta(dx) RMS Delta(dq)
4912
2 0.000321906683 0.000000033544
4913
3 0.000000012017 0.000000000000
4914
Convergence to displaced geometry took 3 iterations.
4916
Displaced geometry 1 in a.u.
4918
8.0 0.0000000000 -0.0000000000 -0.1201563391
4919
1.0 0.0000000000 1.4240775073 0.9534841488
4920
1.0 0.0000000000 -1.4240775073 0.9534841488
4922
Back-transformation to cartesian coordinates...
4923
Iter RMS Delta(dx) RMS Delta(dq)
4924
2 0.000321906683 0.000000033594
4925
3 0.000000012017 0.000000000000
4926
Convergence to displaced geometry took 3 iterations.
4928
Displaced geometry 2 in a.u.
4930
8.0 0.0000000000 0.0000000000 -0.1199892074
4931
1.0 0.0000000000 1.4218666367 0.9521578976
4932
1.0 0.0000000000 -1.4218666367 0.9521578976
4934
Back-transformation to cartesian coordinates...
4935
Iter RMS Delta(dx) RMS Delta(dq)
4936
2 0.000205376604 0.000000101395
4937
3 0.000000055767 0.000000000000
4938
Convergence to displaced geometry took 3 iterations.
4940
Displaced geometry 3 in a.u.
4942
8.0 0.0000000000 0.0000000000 -0.1201591539
4943
1.0 0.0000000000 1.4225199862 0.9535064852
4944
1.0 0.0000000000 -1.4225199862 0.9535064852
4946
Back-transformation to cartesian coordinates...
4947
Iter RMS Delta(dx) RMS Delta(dq)
4948
2 0.000205376604 0.000000101375
4949
3 0.000000055766 0.000000000000
4950
Convergence to displaced geometry took 3 iterations.
4952
Displaced geometry 4 in a.u.
4954
8.0 0.0000000000 0.0000000000 -0.1199863814
4955
1.0 0.0000000000 1.4234236816 0.9521354728
4956
1.0 0.0000000000 -1.4234236816 0.9521354728
4957
Produced a total of 4 displacements.
4959
******** OPTKING execution completed ********
4962
******* OPTKING: --disp_load
4964
** Geometry for displacement 1 sent to chkpt. **
4966
******** OPTKING execution completed ********
4968
******************************************************************************
4969
tstart called on boromir.chem
4970
Sat Aug 30 12:39:06 2003
4972
--------------------------------------------
4973
CINTS: An integrals program written in C
4974
Justin T. Fermann and Edward F. Valeev
4975
--------------------------------------------
4980
Integral tolerance = 1e-15
4981
Max. memory to use = 2500000 double words
4982
Number of threads = 1
4983
LIBINT's real type length = 64 bit
4985
-CALCULATION CONSTANTS:
4986
Label = 6-31G** SCF H2O
4988
Number of atomic orbitals = 25
4989
Number of symmetry orbitals = 25
4990
Maximum AM in the basis = 2
4992
-SYMMETRY INFORMATION;
4993
Computational point group = C2v
4994
Number of irreps = 4
4995
Wrote 13617 two-electron integrals to IWL file 33
4997
******************************************************************************
4998
tstop called on boromir.chem
4999
Sat Aug 30 12:39:06 2003
5001
user time = 0.05 seconds = 0.00 minutes
5002
system time = 0.00 seconds = 0.00 minutes
5003
total time = 0 seconds = 0.00 minutes
5004
******************************************************************************
5005
tstart called on boromir.chem
5006
Sat Aug 30 12:39:06 2003
5009
------------------------------------------
5011
CSCF3.0: An SCF program written in C
5013
Written by too many people to mention here
5015
------------------------------------------
5017
I think the multiplicity is 1.
5018
If this is wrong, please specify the MULTP keyword
5020
label = 6-31G** SCF H2O
5031
nuclear repulsion energy 9.3224706817816
5033
using old vector from file30 as initial guess
5034
energy from old vector: -76.02361502
5036
level shift = 0.100000
5037
diis scale factor = 1.000000
5038
iterations before extrapolation = 0
5039
6 error matrices will be kept
5041
keeping integrals in 114320 bytes of core
5043
The lowest eigenvalue of the overlap matrix was 2.230829e-02
5046
Reading Occupations from file30
5048
Symmetry block: A1 A2 B1 B2
5052
reading integrals in the IWL format from files 33,35,36,37
5053
wrote 6516 integrals to file92
5055
iter total energy delta E delta P diiser
5056
1 -76.0236135628 8.534608e+01 0.000000e+00 0.000000e+00
5057
2 -76.0236138624 2.996225e-07 8.299976e-06 2.026253e-04
5058
3 -76.0236138896 2.719531e-08 2.677479e-06 9.983392e-05
5059
4 -76.0236138947 5.127674e-09 1.110015e-06 3.029853e-05
5060
5 -76.0236138953 5.479421e-10 5.119186e-07 9.926862e-06
5061
6 -76.0236138953 2.377476e-11 1.244157e-07 1.888328e-06
5062
7 -76.0236138953 1.222134e-12 3.005397e-08 3.446165e-07
5064
Correcting phases of orbitals.
5066
Orbital energies (a.u.):
5068
Doubly occupied orbitals
5069
1A1 -20.557390 2A1 -1.346087 1B2 -0.713509
5070
3A1 -0.568148 1B1 -0.497551
5074
4A1 0.215185 2B2 0.308262 3B2 1.016575
5075
5A1 1.092475 6A1 1.134440 2B1 1.169006
5076
4B2 1.295487 7A1 1.411534 1A2 1.802425
5077
8A1 1.829508 3B1 1.931433 5B2 2.581768
5078
9A1 2.587875 6B2 2.840191 4B1 2.996636
5079
2A2 3.005545 10A1 3.405184 11A1 3.744026
5080
7B2 3.943939 12A1 4.127837
5083
SCF total energy = -76.023613895283
5084
kinetic energy = 75.861686827269
5085
nuc. attr. energy = -199.188485230011
5086
elec. rep. energy = 47.303184507458
5087
potential energy = -151.885300722553
5088
virial theorem = 1.997870042481
5089
wavefunction norm = 1.000000000000
5090
******************************************************************************
5091
tstop called on boromir.chem
5092
Sat Aug 30 12:39:06 2003
5094
user time = 0.01 seconds = 0.00 minutes
5095
system time = 0.00 seconds = 0.00 minutes
5096
total time = 0 seconds = 0.00 minutes
5098
******* OPTKING: --energy_save
5100
Cartesian geometry and possibly gradient in a.u. with masses
5101
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1201563391
5102
1.0 1.00782503 0.0000000000 1.4240775073 0.9534841488
5103
1.0 1.00782503 0.0000000000 -1.4240775073 0.9534841488
5105
Simple Internal Coordinates and Values
5107
(1 1 2) (0.94376216)
5108
(2 1 3) (0.94376216)
5110
(3 2 1 3) (105.97325928)
5113
******** OPTKING execution completed ********
5116
******* OPTKING: --disp_load
5118
** Geometry for displacement 2 sent to chkpt. **
5120
******** OPTKING execution completed ********
5122
******************************************************************************
5123
tstart called on boromir.chem
5124
Sat Aug 30 12:39:06 2003
5126
--------------------------------------------
5127
CINTS: An integrals program written in C
5128
Justin T. Fermann and Edward F. Valeev
5129
--------------------------------------------
5134
Integral tolerance = 1e-15
5135
Max. memory to use = 2500000 double words
5136
Number of threads = 1
5137
LIBINT's real type length = 64 bit
5139
-CALCULATION CONSTANTS:
5140
Label = 6-31G** SCF H2O
5142
Number of atomic orbitals = 25
5143
Number of symmetry orbitals = 25
5144
Maximum AM in the basis = 2
5146
-SYMMETRY INFORMATION;
5147
Computational point group = C2v
5148
Number of irreps = 4
5149
Wrote 13617 two-electron integrals to IWL file 33
5151
******************************************************************************
5152
tstop called on boromir.chem
5153
Sat Aug 30 12:39:06 2003
5155
user time = 0.04 seconds = 0.00 minutes
5156
system time = 0.00 seconds = 0.00 minutes
5157
total time = 0 seconds = 0.00 minutes
5158
******************************************************************************
5159
tstart called on boromir.chem
5160
Sat Aug 30 12:39:06 2003
5163
------------------------------------------
5165
CSCF3.0: An SCF program written in C
5167
Written by too many people to mention here
5169
------------------------------------------
5171
I think the multiplicity is 1.
5172
If this is wrong, please specify the MULTP keyword
5174
label = 6-31G** SCF H2O
5185
nuclear repulsion energy 9.3364394146209
5187
using old vector from file30 as initial guess
5188
energy from old vector: -76.02361390
5190
level shift = 0.100000
5191
diis scale factor = 1.000000
5192
iterations before extrapolation = 0
5193
6 error matrices will be kept
5195
keeping integrals in 114320 bytes of core
5197
The lowest eigenvalue of the overlap matrix was 2.225782e-02
5200
Reading Occupations from file30
5202
Symmetry block: A1 A2 B1 B2
5206
reading integrals in the IWL format from files 33,35,36,37
5207
wrote 6516 integrals to file92
5209
iter total energy delta E delta P diiser
5210
1 -76.0236125648 8.536005e+01 0.000000e+00 0.000000e+00
5211
2 -76.0236137637 1.198970e-06 1.660507e-05 4.060260e-04
5212
3 -76.0236138725 1.087812e-07 5.358071e-06 1.997053e-04
5213
4 -76.0236138930 2.047781e-08 2.217112e-06 6.062535e-05
5214
5 -76.0236138952 2.184080e-09 1.022972e-06 1.979733e-05
5215
6 -76.0236138953 9.468692e-11 2.485640e-07 3.770023e-06
5216
7 -76.0236138953 4.874323e-12 5.991672e-08 6.896951e-07
5218
Correcting phases of orbitals.
5220
Orbital energies (a.u.):
5222
Doubly occupied orbitals
5223
1A1 -20.557145 2A1 -1.346847 1B2 -0.714276
5224
3A1 -0.568419 1B1 -0.497663
5228
4A1 0.215479 2B2 0.308612 3B2 1.017228
5229
5A1 1.093549 6A1 1.134724 2B1 1.168964
5230
4B2 1.295561 7A1 1.411821 1A2 1.802658
5231
8A1 1.829517 3B1 1.931516 5B2 2.583557
5232
9A1 2.589803 6B2 2.843155 4B1 2.998431
5233
2A2 3.007193 10A1 3.407933 11A1 3.747392
5234
7B2 3.946504 12A1 4.129089
5237
SCF total energy = -76.023613895286
5238
kinetic energy = 75.867493941913
5239
nuc. attr. energy = -199.218898303981
5240
elec. rep. energy = 47.327790466783
5241
potential energy = -151.891107837198
5242
virial theorem = 1.997946428151
5243
wavefunction norm = 1.000000000000
5244
******************************************************************************
5245
tstop called on boromir.chem
5246
Sat Aug 30 12:39:06 2003
5248
user time = 0.01 seconds = 0.00 minutes
5249
system time = 0.00 seconds = 0.00 minutes
5250
total time = 0 seconds = 0.00 minutes
5252
******* OPTKING: --energy_save
5254
Cartesian geometry and possibly gradient in a.u. with masses
5255
8.0 15.99491462 0.0000000000 0.0000000000 -0.1199892074
5256
1.0 1.00782503 0.0000000000 1.4218666367 0.9521578976
5257
1.0 1.00782503 0.0000000000 -1.4218666367 0.9521578976
5259
Simple Internal Coordinates and Values
5261
(1 1 2) (0.94235223)
5262
(2 1 3) (0.94235223)
5264
(3 2 1 3) (105.96434772)
5267
******** OPTKING execution completed ********
5270
******* OPTKING: --disp_load
5272
** Geometry for displacement 3 sent to chkpt. **
5274
******** OPTKING execution completed ********
5276
******************************************************************************
5277
tstart called on boromir.chem
5278
Sat Aug 30 12:39:06 2003
5280
--------------------------------------------
5281
CINTS: An integrals program written in C
5282
Justin T. Fermann and Edward F. Valeev
5283
--------------------------------------------
5288
Integral tolerance = 1e-15
5289
Max. memory to use = 2500000 double words
5290
Number of threads = 1
5291
LIBINT's real type length = 64 bit
5293
-CALCULATION CONSTANTS:
5294
Label = 6-31G** SCF H2O
5296
Number of atomic orbitals = 25
5297
Number of symmetry orbitals = 25
5298
Maximum AM in the basis = 2
5300
-SYMMETRY INFORMATION;
5301
Computational point group = C2v
5302
Number of irreps = 4
5303
Wrote 13617 two-electron integrals to IWL file 33
5305
******************************************************************************
5306
tstop called on boromir.chem
5307
Sat Aug 30 12:39:06 2003
5309
user time = 0.04 seconds = 0.00 minutes
5310
system time = 0.01 seconds = 0.00 minutes
5311
total time = 0 seconds = 0.00 minutes
5312
******************************************************************************
5313
tstart called on boromir.chem
5314
Sat Aug 30 12:39:06 2003
5317
------------------------------------------
5319
CSCF3.0: An SCF program written in C
5321
Written by too many people to mention here
5323
------------------------------------------
5325
I think the multiplicity is 1.
5326
If this is wrong, please specify the MULTP keyword
5328
label = 6-31G** SCF H2O
5339
nuclear repulsion energy 9.3290380016582
5341
using old vector from file30 as initial guess
5342
energy from old vector: -76.02361390
5344
level shift = 0.100000
5345
diis scale factor = 1.000000
5346
iterations before extrapolation = 0
5347
6 error matrices will be kept
5349
keeping integrals in 114320 bytes of core
5351
The lowest eigenvalue of the overlap matrix was 2.228368e-02
5354
Reading Occupations from file30
5356
Symmetry block: A1 A2 B1 B2
5360
reading integrals in the IWL format from files 33,35,36,37
5361
wrote 6516 integrals to file92
5363
iter total energy delta E delta P diiser
5364
1 -76.0236144779 8.535265e+01 0.000000e+00 0.000000e+00
5365
2 -76.0236148815 4.036236e-07 1.027134e-05 2.509549e-04
5366
3 -76.0236149213 3.981862e-08 3.286728e-06 1.156489e-04
5367
4 -76.0236149292 7.859839e-09 1.409488e-06 3.747421e-05
5368
5 -76.0236149301 9.155627e-10 6.902841e-07 1.245325e-05
5369
6 -76.0236149301 2.812328e-11 1.336756e-07 2.036898e-06
5370
7 -76.0236149301 1.847411e-12 3.699866e-08 3.835055e-07
5372
Correcting phases of orbitals.
5374
Orbital energies (a.u.):
5376
Doubly occupied orbitals
5377
1A1 -20.557310 2A1 -1.346488 1B2 -0.713755
5378
3A1 -0.568392 1B1 -0.497626
5382
4A1 0.215312 2B2 0.308422 3B2 1.016637
5383
5A1 1.093138 6A1 1.134608 2B1 1.168970
5384
4B2 1.295514 7A1 1.411859 1A2 1.802655
5385
8A1 1.829070 3B1 1.931273 5B2 2.583042
5386
9A1 2.588820 6B2 2.841393 4B1 2.997883
5387
2A2 3.005936 10A1 3.406433 11A1 3.745478
5388
7B2 3.945338 12A1 4.128081
5391
SCF total energy = -76.023614930123
5392
kinetic energy = 75.864461992450
5393
nuc. attr. energy = -199.202625903827
5394
elec. rep. energy = 47.314548981255
5395
potential energy = -151.888076922573
5396
virial theorem = 1.997906532887
5397
wavefunction norm = 1.000000000000
5398
******************************************************************************
5399
tstop called on boromir.chem
5400
Sat Aug 30 12:39:06 2003
5402
user time = 0.01 seconds = 0.00 minutes
5403
system time = 0.01 seconds = 0.00 minutes
5404
total time = 0 seconds = 0.00 minutes
5406
******* OPTKING: --energy_save
5408
Cartesian geometry and possibly gradient in a.u. with masses
5409
8.0 15.99491462 0.0000000000 0.0000000000 -0.1201591539
5410
1.0 1.00782503 0.0000000000 1.4225199862 0.9535064852
5411
1.0 1.00782503 0.0000000000 -1.4225199862 0.9535064852
5413
Simple Internal Coordinates and Values
5415
(1 1 2) (0.94311219)
5416
(2 1 3) (0.94311219)
5418
(3 2 1 3) (105.91168124)
5421
******** OPTKING execution completed ********
5424
******* OPTKING: --disp_load
5426
** Geometry for displacement 4 sent to chkpt. **
5428
******** OPTKING execution completed ********
5430
******************************************************************************
5431
tstart called on boromir.chem
5432
Sat Aug 30 12:39:06 2003
5434
--------------------------------------------
5435
CINTS: An integrals program written in C
5436
Justin T. Fermann and Edward F. Valeev
5437
--------------------------------------------
5442
Integral tolerance = 1e-15
5443
Max. memory to use = 2500000 double words
5444
Number of threads = 1
5445
LIBINT's real type length = 64 bit
5447
-CALCULATION CONSTANTS:
5448
Label = 6-31G** SCF H2O
5450
Number of atomic orbitals = 25
5451
Number of symmetry orbitals = 25
5452
Maximum AM in the basis = 2
5454
-SYMMETRY INFORMATION;
5455
Computational point group = C2v
5456
Number of irreps = 4
5457
Wrote 13617 two-electron integrals to IWL file 33
5459
******************************************************************************
5460
tstop called on boromir.chem
5461
Sat Aug 30 12:39:06 2003
5463
user time = 0.05 seconds = 0.00 minutes
5464
system time = 0.00 seconds = 0.00 minutes
5465
total time = 0 seconds = 0.00 minutes
5466
******************************************************************************
5467
tstart called on boromir.chem
5468
Sat Aug 30 12:39:06 2003
5471
------------------------------------------
5473
CSCF3.0: An SCF program written in C
5475
Written by too many people to mention here
5477
------------------------------------------
5479
I think the multiplicity is 1.
5480
If this is wrong, please specify the MULTP keyword
5482
label = 6-31G** SCF H2O
5493
nuclear repulsion energy 9.3298618861633
5495
using old vector from file30 as initial guess
5496
energy from old vector: -76.02361493
5498
level shift = 0.100000
5499
diis scale factor = 1.000000
5500
iterations before extrapolation = 0
5501
6 error matrices will be kept
5503
keeping integrals in 114320 bytes of core
5505
The lowest eigenvalue of the overlap matrix was 2.228242e-02
5508
Reading Occupations from file30
5510
Symmetry block: A1 A2 B1 B2
5514
reading integrals in the IWL format from files 33,35,36,37
5515
wrote 6516 integrals to file92
5517
iter total energy delta E delta P diiser
5518
1 -76.0236147686 8.535348e+01 0.000000e+00 0.000000e+00
5519
2 -76.0236149190 1.503819e-07 7.203119e-06 1.633013e-04
5520
3 -76.0236149289 9.933999e-09 1.881528e-06 5.101374e-05
5521
4 -76.0236149299 1.014300e-09 4.703059e-07 1.465590e-05
5522
5 -76.0236149301 1.928839e-10 3.182290e-07 5.589797e-06
5523
6 -76.0236149301 5.428547e-12 6.203533e-08 8.163159e-07
5525
Correcting phases of orbitals.
5527
Orbital energies (a.u.):
5529
Doubly occupied orbitals
5530
1A1 -20.557225 2A1 -1.346445 1B2 -0.714030
5531
3A1 -0.568175 1B1 -0.497588
5535
4A1 0.215352 2B2 0.308452 3B2 1.017166
5536
5A1 1.092889 6A1 1.134551 2B1 1.169000
5537
4B2 1.295533 7A1 1.411495 1A2 1.802428
5538
8A1 1.829953 3B1 1.931675 5B2 2.582280
5539
9A1 2.588858 6B2 2.841955 4B1 2.997184
5540
2A2 3.006802 10A1 3.406681 11A1 3.745938
5541
7B2 3.945097 12A1 4.128840
5544
SCF total energy = -76.023614930123
5545
kinetic energy = 75.864711805600
5546
nuc. attr. energy = -199.204736850995
5547
elec. rep. energy = 47.316410115272
5548
potential energy = -151.888326735723
5549
virial theorem = 1.997909818881
5550
wavefunction norm = 1.000000000000
5551
******************************************************************************
5552
tstop called on boromir.chem
5553
Sat Aug 30 12:39:06 2003
5555
user time = 0.02 seconds = 0.00 minutes
5556
system time = 0.00 seconds = 0.00 minutes
5557
total time = 0 seconds = 0.00 minutes
5559
******* OPTKING: --energy_save
5561
Cartesian geometry and possibly gradient in a.u. with masses
5562
8.0 15.99491462 0.0000000000 0.0000000000 -0.1199863814
5563
1.0 1.00782503 0.0000000000 1.4234236816 0.9521354728
5564
1.0 1.00782503 0.0000000000 -1.4234236816 0.9521354728
5566
Simple Internal Coordinates and Values
5568
(1 1 2) (0.94300221)
5569
(2 1 3) (0.94300221)
5571
(3 2 1 3) (106.02592576)
5574
******** OPTKING execution completed ********
5577
******* OPTKING: --grad_energy
5579
Cartesian geometry and possibly gradient in a.u. with masses
5580
8.0 15.99491462 0.0000000000 0.0000000000 -0.1199863814
5581
1.0 1.00782503 0.0000000000 1.4234236816 0.9521354728
5582
1.0 1.00782503 0.0000000000 -1.4234236816 0.9521354728
5584
Simple Internal Coordinates and Values
5586
(1 1 2) (0.94300221)
5587
(2 1 3) (0.94300221)
5589
(3 2 1 3) (106.02592576)
5591
** Calculating file11.dat from energies. **
5595
(-0.70 -0.70 -0.08))
5599
Displacement energies, Check for precision!
5605
******** OPTKING execution completed ********
5608
------------------------------------------------------
5609
OPTKING: for internal coordinate optimizations
5610
------------------------------------------------------
5612
Cartesian geometry and possibly gradient in a.u. with masses
5613
8.0 15.99491462 0.0000000000 0.0000000000 -0.1200727780
5614
1.0 1.00782503 0.0000000000 1.4229720419 0.9528210607
5615
1.0 1.00782503 0.0000000000 -1.4229720419 0.9528210607
5616
-0.0000000000 -0.0000000000 -0.0000000003
5617
-0.0000000000 0.0000000004 0.0000000001
5618
-0.0000000000 -0.0000000004 0.0000000001
5620
Simple Internal Coordinates and Values
5622
(1 1 2) (0.94305720)
5623
(2 1 3) (0.94305720)
5625
(3 2 1 3) (105.96880350)
5627
** Taking normal optimization step. **
5631
(-0.70 -0.70 -0.08))
5636
Current SCF energy before step -76.0236150193
5638
Taking geometry step number 6
5640
BuB^t Determinant: 2.493039e+00
5642
Force Constants read from PSIF_OPTKING
5644
Performing BFGS Hessian update with previous 5 gradient(s).
5646
Scaling displacements by 1.000000
5648
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
5649
Value Force Displacement New Value
5650
1 -1.4734776372 0.0000000045 0.0000000005 -1.4734776367
5651
2 1.7401852713 -0.0000000004 -0.0000000008 1.7401852705
5652
MAX force: 0.0000000045 RMS force: 0.0000000032
5654
MAX force is < 1.0e-05. Optimization is complete.
5655
Final SCF energy is -76.0236150193
5656
The Optimized geometry in a.u.
5657
( O 0.0000000000 0.0000000000 -0.1200727780 )
5658
( H 0.0000000000 1.4229720419 0.9528210607 )
5659
( H 0.0000000000 -1.4229720419 0.9528210607 )
5661
******** OPTKING execution completed ********
added
removed
tests/scf-opt-numer/output.ref
