1
1
******************************************************************************
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tstart called on mac4704.local
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Fri Apr 6 12:40:43 2007
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PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:03:27 2008
4
-----------------------------------------------------------------------
5
PSI3: An Open-Source Ab Initio Electronic Structure Package
8
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
9
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
10
and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
11
-----------------------------------------------------------------------
13
PSI3 will perform a RHF SCF optimization via analytic gradients.
15
The following programs will be executed:
27
******************************************************************************
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:03:27 2008
10
35
LABEL = DZ RHF Optimization of H2CO
30
55
-Geometry after Center-of-Mass shift and reorientation (a.u.):
32
57
------------ ----------------- ----------------- -----------------
33
HYDROGEN -2.266296497663 1.133835593147 0.000000000000
34
HYDROGEN -2.266296497663 -1.133835593147 0.000000000000
35
CARBON -1.132460904515 -0.000000000000 0.000000000000
36
OXYGEN 1.135210281779 -0.000000000000 0.000000000000
58
HYDROGEN -2.266296497571 1.133835593147 0.000000000000
59
HYDROGEN -2.266296497571 -1.133835593147 0.000000000000
60
CARBON -1.132460904424 0.000000000000 0.000000000000
61
OXYGEN 1.135210281871 0.000000000000 0.000000000000
39
64
-SYMMETRY INFORMATION:
104
129
-Unique atoms in the canonical coordinate system (a.u.):
106
131
------------ ----------------- ----------------- -----------------
107
HYDROGEN 1.133835593147 0.000000000000 -2.266296497663
108
CARBON -0.000000000000 0.000000000000 -1.132460904515
109
OXYGEN -0.000000000000 0.000000000000 1.135210281779
132
HYDROGEN 1.133835593147 0.000000000000 -2.266296497571
133
CARBON 0.000000000000 0.000000000000 -1.132460904424
134
OXYGEN 0.000000000000 0.000000000000 1.135210281871
112
137
-Geometry in the canonical coordinate system (a.u.):
114
139
------------ ----------------- ----------------- -----------------
115
HYDROGEN 1.133835593147 0.000000000000 -2.266296497663
116
HYDROGEN -1.133835593147 0.000000000000 -2.266296497663
117
CARBON -0.000000000000 0.000000000000 -1.132460904515
118
OXYGEN -0.000000000000 0.000000000000 1.135210281779
140
HYDROGEN 1.133835593147 0.000000000000 -2.266296497571
141
HYDROGEN -1.133835593147 0.000000000000 -2.266296497571
142
CARBON 0.000000000000 0.000000000000 -1.132460904424
143
OXYGEN 0.000000000000 0.000000000000 1.135210281871
121
146
-Geometry in the canonical coordinate system (Angstrom):
123
148
------------ ----------------- ----------------- -----------------
124
HYDROGEN 0.600000000000 0.000000000000 -1.199272546051
125
HYDROGEN -0.600000000000 0.000000000000 -1.199272546051
126
CARBON -0.000000000000 0.000000000000 -0.599272546051
127
OXYGEN -0.000000000000 0.000000000000 0.600727453949
149
HYDROGEN 0.600000000000 0.000000000000 -1.199272546003
150
HYDROGEN -0.600000000000 0.000000000000 -1.199272546003
151
CARBON 0.000000000000 0.000000000000 -0.599272546003
152
OXYGEN 0.000000000000 0.000000000000 0.600727453997
130
155
-Geometry in the reference coordinate system (a.u.):
132
157
------------ ----------------- ----------------- -----------------
133
HYDROGEN 1.133835593147 0.000000000000 -2.266296497663
134
HYDROGEN -1.133835593147 0.000000000000 -2.266296497663
135
CARBON -0.000000000000 0.000000000000 -1.132460904515
136
OXYGEN -0.000000000000 0.000000000000 1.135210281779
158
HYDROGEN 1.133835593147 0.000000000000 -2.266296497571
159
HYDROGEN -1.133835593147 0.000000000000 -2.266296497571
160
CARBON 0.000000000000 0.000000000000 -1.132460904424
161
OXYGEN 0.000000000000 0.000000000000 1.135210281871
139
164
--------------------------------------------------------------------------
156
181
******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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user time = 0.12 seconds = 0.00 minutes
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system time = 0.02 seconds = 0.00 minutes
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user time = 0.03 seconds = 0.00 minutes
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system time = 0.01 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
163
188
******************************************************************************
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192
--------------------------------------------
168
193
CINTS: An integrals program written in C
191
216
Wrote 14350 two-electron integrals to IWL file 33
193
218
******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:03:27 2008
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user time = 0.20 seconds = 0.00 minutes
198
system time = 0.02 seconds = 0.00 minutes
222
user time = 0.05 seconds = 0.00 minutes
223
system time = 0.00 seconds = 0.00 minutes
199
224
total time = 0 seconds = 0.00 minutes
200
225
******************************************************************************
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Fri Apr 6 12:40:43 2007
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:03:27 2008
205
230
------------------------------------------
227
252
nuclear repulsion energy 33.5541818059363
228
253
first run, so defaulting to core-hamiltonian guess
230
255
level shift = 0.100000
257
level shifting will stop after 10 cycles
231
258
diis scale factor = 1.000000
232
259
iterations before extrapolation = 0
233
260
6 error matrices will be kept
235
262
keeping integrals in 149136 bytes of core
237
The lowest eigenvalue of the overlap matrix was 8.970503e-03
264
The lowest eigenvalue of the overlap matrix was 7.546428e-03
239
266
Using core guess to determine occupations
249
276
iter total energy delta E delta P diiser
250
277
1 -103.2475869005 1.368018e+02 0.000000e+00 0.000000e+00
251
2 -100.2944993879 -2.953088e+00 1.377291e-01 1.570981e+00
252
3 -111.4398537473 1.114535e+01 1.150742e-01 6.957872e-01
253
4 -113.5127648125 2.072911e+00 1.846017e-02 5.610178e-01
254
5 -113.6549129038 1.421481e-01 7.099852e-03 1.491355e-01
255
6 -113.6688515468 1.393864e-02 2.669369e-03 5.167804e-02
256
7 -113.6704596986 1.608152e-03 6.232015e-04 2.477493e-02
257
8 -113.6714587273 9.990287e-04 9.106762e-04 1.514498e-02
258
9 -113.6715080197 4.929239e-05 2.274662e-04 3.767678e-03
259
10 -113.6715085741 5.544419e-07 2.094241e-05 3.960444e-04
260
11 -113.6715085856 1.148865e-08 2.945241e-06 3.619470e-05
261
12 -113.6715085861 5.115623e-10 8.152917e-07 6.687584e-06
262
13 -113.6715085861 1.116973e-11 1.475128e-07 8.012705e-07
263
14 -113.6715085861 2.842171e-13 1.436413e-08 1.993726e-07
264
15 -113.6715085861 1.136868e-13 6.357391e-09 9.046317e-08
265
16 -113.6715085861 -2.842171e-14 1.862567e-09 1.803045e-08
266
17 -113.6715085861 -2.842171e-14 2.012321e-10 3.068671e-09
267
18 -113.6715085861 -5.684342e-14 6.092934e-11 4.189698e-10
278
2 -100.2944993879 -2.953088e+00 1.774799e-01 1.570981e+00
279
3 -111.4398537473 1.114535e+01 1.604445e-01 6.957872e-01
280
4 -113.5127648125 2.072911e+00 1.911624e-02 5.610178e-01
281
5 -113.6549129038 1.421481e-01 8.384475e-03 1.491355e-01
282
6 -113.6688515468 1.393864e-02 3.180629e-03 5.167804e-02
283
7 -113.6704596986 1.608152e-03 6.787499e-04 2.477493e-02
284
8 -113.6714587273 9.990287e-04 1.014969e-03 1.514498e-02
285
9 -113.6715080197 4.929239e-05 2.596515e-04 3.767678e-03
286
10 -113.6715085741 5.544418e-07 2.223335e-05 3.960444e-04
287
11 -113.6715085856 1.148879e-08 3.425952e-06 3.619470e-05
288
12 -113.6715085861 5.114487e-10 9.874109e-07 6.687584e-06
289
13 -113.6715085861 1.114131e-11 1.795841e-07 8.012705e-07
290
14 -113.6715085861 3.126388e-13 1.581132e-08 1.993726e-07
291
15 -113.6715085861 0.000000e+00 6.607191e-09 9.046317e-08
292
16 -113.6715085861 5.684342e-14 2.020244e-09 1.803045e-08
293
17 -113.6715085861 0.000000e+00 2.154180e-10 3.068673e-09
294
18 -113.6715085861 -5.684342e-14 7.055259e-11 4.189693e-10
269
296
Orbital energies (a.u.):
291
318
virial theorem = 2.009867686559
292
319
wavefunction norm = 1.000000000000
293
320
******************************************************************************
294
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Fri Apr 6 12:40:43 2007
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tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:03:27 2008
297
user time = 0.02 seconds = 0.00 minutes
298
system time = 0.02 seconds = 0.00 minutes
324
user time = 0.01 seconds = 0.00 minutes
325
system time = 0.00 seconds = 0.00 minutes
299
326
total time = 0 seconds = 0.00 minutes
300
327
******************************************************************************
301
tstart called on mac4704.local
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Fri Apr 6 12:40:43 2007
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:03:27 2008
304
331
--------------------------------------------
305
332
CINTS: An integrals program written in C
338
365
4 0.000000000000 0.000000000000 -0.026094296859
340
367
******************************************************************************
341
tstop called on mac4704.local
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Fri Apr 6 12:40:43 2007
368
tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:03:28 2008
344
user time = 0.68 seconds = 0.01 minutes
345
system time = 0.02 seconds = 0.00 minutes
346
total time = 0 seconds = 0.00 minutes
371
user time = 0.19 seconds = 0.00 minutes
372
system time = 0.00 seconds = 0.00 minutes
373
total time = 1 seconds = 0.02 minutes
348
375
------------------------------------------------------
349
376
OPTKING: for internal coordinate optimizations
350
377
------------------------------------------------------
352
379
Cartesian geometry and possibly gradient in a.u. with masses
353
1.0 1.00782503 1.1338355931 0.0000000000 -2.2662964977
354
1.0 1.00782503 -1.1338355931 0.0000000000 -2.2662964977
355
6.0 12.00000000 -0.0000000000 0.0000000000 -1.1324609045
356
8.0 15.99491462 -0.0000000000 0.0000000000 1.1352102818
380
1.0 1.00782503 1.1338355931 0.0000000000 -2.2662964976
381
1.0 1.00782503 -1.1338355931 0.0000000000 -2.2662964976
382
6.0 12.00000000 0.0000000000 0.0000000000 -1.1324609044
383
8.0 15.99491462 0.0000000000 0.0000000000 1.1352102819
357
384
-0.3196672722 0.0000000000 0.1937691422
358
385
0.3196672722 0.0000000000 0.1937691422
359
386
0.0000000000 0.0000000000 -0.3614439876
360
387
0.0000000000 0.0000000000 -0.0260942969
362
389
Generating simple internals
363
391
Searching for geometrical constraints...none found.
365
393
Simple Internal Coordinates and Values
417
445
Convergence to displaced geometry took 6 iterations.
419
447
New Cartesian Geometry in a.u.
420
1.0 1.6444319008 0.0000000000 -2.1591531650
421
1.0 -1.6444319008 0.0000000000 -2.1591531650
422
6.0 0.0000000000 0.0000000000 -1.1514440001
423
8.0 0.0000000000 0.0000000000 1.1359501220
448
1.0 1.6444319008 0.0000000000 -2.1591531649
449
1.0 -1.6444319008 0.0000000000 -2.1591531649
450
6.0 0.0000000000 0.0000000000 -1.1514440000
451
8.0 0.0000000000 0.0000000000 1.1359501221
425
453
Geometry written to chkpt
427
455
******** OPTKING execution completed ********
429
457
******************************************************************************
430
tstart called on mac4704.local
431
Fri Apr 6 12:40:44 2007
458
tstart called on augustus.chemistry.gatech.edu
459
Wed Mar 12 18:03:28 2008
433
461
--------------------------------------------
434
462
CINTS: An integrals program written in C
457
485
Wrote 14350 two-electron integrals to IWL file 33
459
487
******************************************************************************
460
tstop called on mac4704.local
461
Fri Apr 6 12:40:44 2007
488
tstop called on augustus.chemistry.gatech.edu
489
Wed Mar 12 18:03:28 2008
463
user time = 0.20 seconds = 0.00 minutes
464
system time = 0.02 seconds = 0.00 minutes
491
user time = 0.06 seconds = 0.00 minutes
492
system time = 0.00 seconds = 0.00 minutes
465
493
total time = 0 seconds = 0.00 minutes
466
494
******************************************************************************
467
tstart called on mac4704.local
468
Fri Apr 6 12:40:44 2007
495
tstart called on augustus.chemistry.gatech.edu
496
Wed Mar 12 18:03:28 2008
471
499
------------------------------------------
493
nuclear repulsion energy 31.8553557314461
521
nuclear repulsion energy 31.8553557314502
495
523
using old vector from file30 as initial guess
496
524
energy from old vector: -113.67150859
498
526
level shift = 0.100000
528
level shifting will stop after 10 cycles
499
529
diis scale factor = 1.000000
500
530
iterations before extrapolation = 0
501
531
6 error matrices will be kept
503
533
keeping integrals in 149136 bytes of core
505
The lowest eigenvalue of the overlap matrix was 2.156183e-02
535
The lowest eigenvalue of the overlap matrix was 1.947024e-02
508
538
Reading Occupations from checkpoint file.
517
547
iter total energy delta E delta P diiser
518
548
1 -113.8055125582 1.456609e+02 0.000000e+00 0.000000e+00
519
2 -113.8229641887 1.745163e-02 2.998475e-03 6.919487e-02
520
3 -113.8238970761 9.328874e-04 8.465481e-04 1.175049e-02
521
4 -113.8243002400 4.031639e-04 2.843757e-04 1.171748e-02
522
5 -113.8243110218 1.078181e-05 6.413840e-05 1.105337e-03
523
6 -113.8243131941 2.172386e-06 2.688213e-05 6.623806e-04
524
7 -113.8243136650 4.708683e-07 1.874354e-05 2.517300e-04
525
8 -113.8243136814 1.636514e-08 4.034590e-06 3.945139e-05
526
9 -113.8243136816 1.942908e-10 4.371995e-07 4.393971e-06
527
10 -113.8243136816 2.955858e-12 5.479701e-08 4.555255e-07
528
11 -113.8243136816 2.557954e-13 2.233661e-08 1.445904e-07
529
12 -113.8243136816 8.526513e-14 4.823391e-09 1.179597e-07
530
13 -113.8243136816 -2.842171e-14 1.266920e-09 1.380133e-08
531
14 -113.8243136816 -8.526513e-14 2.599879e-10 4.097658e-09
532
15 -113.8243136816 1.136868e-13 4.258146e-11 4.908790e-10
549
2 -113.8229641887 1.745163e-02 3.471647e-03 6.919487e-02
550
3 -113.8238970761 9.328874e-04 9.115035e-04 1.175049e-02
551
4 -113.8243002400 4.031639e-04 3.033951e-04 1.171748e-02
552
5 -113.8243110218 1.078181e-05 6.829030e-05 1.105337e-03
553
6 -113.8243131941 2.172386e-06 2.875752e-05 6.623806e-04
554
7 -113.8243136650 4.708683e-07 2.060399e-05 2.517300e-04
555
8 -113.8243136814 1.636502e-08 4.470126e-06 3.945139e-05
556
9 -113.8243136816 1.943192e-10 4.736495e-07 4.393971e-06
557
10 -113.8243136816 2.955858e-12 6.028979e-08 4.555255e-07
558
11 -113.8243136816 3.410605e-13 2.604503e-08 1.445904e-07
559
12 -113.8243136816 2.842171e-14 5.023468e-09 1.179597e-07
560
13 -113.8243136816 2.842171e-14 1.536716e-09 1.380133e-08
561
14 -113.8243136816 -1.136868e-13 2.889327e-10 4.097658e-09
562
15 -113.8243136816 2.842171e-14 4.688118e-11 4.908776e-10
534
564
No phase correction possible.
553
SCF total energy = -113.824313681579
554
kinetic energy = 114.102536259099
555
nuc. attr. energy = -332.240588846160
556
elec. rep. energy = 104.313738905482
557
potential energy = -227.926849940678
583
* SCF total energy = -113.824313681579
584
kinetic energy = 114.102536259100
585
nuc. attr. energy = -332.240588846169
586
elec. rep. energy = 104.313738905490
587
potential energy = -227.926849940679
558
588
virial theorem = 2.002444315881
559
589
wavefunction norm = 1.000000000000
560
590
******************************************************************************
561
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562
Fri Apr 6 12:40:44 2007
591
tstop called on augustus.chemistry.gatech.edu
592
Wed Mar 12 18:03:28 2008
564
user time = 0.02 seconds = 0.00 minutes
565
system time = 0.02 seconds = 0.00 minutes
594
user time = 0.01 seconds = 0.00 minutes
595
system time = 0.00 seconds = 0.00 minutes
566
596
total time = 0 seconds = 0.00 minutes
567
597
******************************************************************************
568
tstart called on mac4704.local
569
Fri Apr 6 12:40:44 2007
598
tstart called on augustus.chemistry.gatech.edu
599
Wed Mar 12 18:03:28 2008
571
601
--------------------------------------------
572
602
CINTS: An integrals program written in C
605
635
4 0.000000000000 0.000000000000 -0.017725200764
607
637
******************************************************************************
608
tstop called on mac4704.local
609
Fri Apr 6 12:40:44 2007
638
tstop called on augustus.chemistry.gatech.edu
639
Wed Mar 12 18:03:28 2008
611
user time = 0.68 seconds = 0.01 minutes
612
system time = 0.02 seconds = 0.00 minutes
641
user time = 0.19 seconds = 0.00 minutes
642
system time = 0.00 seconds = 0.00 minutes
613
643
total time = 0 seconds = 0.00 minutes
615
645
------------------------------------------------------
617
647
------------------------------------------------------
619
649
Cartesian geometry and possibly gradient in a.u. with masses
620
1.0 1.00782503 1.6444319008 0.0000000000 -2.1591531650
621
1.0 1.00782503 -1.6444319008 0.0000000000 -2.1591531650
622
6.0 12.00000000 0.0000000000 0.0000000000 -1.1514440001
623
8.0 15.99491462 0.0000000000 0.0000000000 1.1359501220
650
1.0 1.00782503 1.6444319008 0.0000000000 -2.1591531649
651
1.0 1.00782503 -1.6444319008 0.0000000000 -2.1591531649
652
6.0 12.00000000 0.0000000000 0.0000000000 -1.1514440000
653
8.0 15.99491462 0.0000000000 0.0000000000 1.1359501221
624
654
-0.0478329822 0.0000000000 0.0282602140
625
655
0.0478329822 0.0000000000 0.0282602140
626
656
0.0000000000 0.0000000000 -0.0387952272
627
657
0.0000000000 0.0000000000 -0.0177252008
628
659
Searching for geometrical constraints...none found.
630
661
Simple Internal Coordinates and Values
676
707
Convergence to displaced geometry took 4 iterations.
678
709
New Cartesian Geometry in a.u.
679
1.0 1.6940733269 0.0000000000 -2.2035934827
680
1.0 -1.6940733269 0.0000000000 -2.2035934827
681
6.0 0.0000000000 0.0000000000 -1.1588702672
682
8.0 0.0000000000 0.0000000000 1.1471218812
710
1.0 1.6940733269 0.0000000000 -2.2035934826
711
1.0 -1.6940733269 0.0000000000 -2.2035934826
712
6.0 0.0000000000 0.0000000000 -1.1588702671
713
8.0 0.0000000000 0.0000000000 1.1471218813
684
715
Geometry written to chkpt
686
717
******** OPTKING execution completed ********
688
719
******************************************************************************
689
tstart called on mac4704.local
690
Fri Apr 6 12:40:44 2007
720
tstart called on augustus.chemistry.gatech.edu
721
Wed Mar 12 18:03:29 2008
692
723
--------------------------------------------
693
724
CINTS: An integrals program written in C
716
747
Wrote 14349 two-electron integrals to IWL file 33
718
749
******************************************************************************
719
tstop called on mac4704.local
720
Fri Apr 6 12:40:44 2007
750
tstop called on augustus.chemistry.gatech.edu
751
Wed Mar 12 18:03:29 2008
722
user time = 0.20 seconds = 0.00 minutes
723
system time = 0.02 seconds = 0.00 minutes
753
user time = 0.05 seconds = 0.00 minutes
754
system time = 0.00 seconds = 0.00 minutes
724
755
total time = 0 seconds = 0.00 minutes
725
756
******************************************************************************
726
tstart called on mac4704.local
727
Fri Apr 6 12:40:44 2007
757
tstart called on augustus.chemistry.gatech.edu
758
Wed Mar 12 18:03:29 2008
730
761
------------------------------------------
752
nuclear repulsion energy 31.4011113308404
783
nuclear repulsion energy 31.4011113308428
754
785
using old vector from file30 as initial guess
755
786
energy from old vector: -113.82431368
757
788
level shift = 0.100000
790
level shifting will stop after 10 cycles
758
791
diis scale factor = 1.000000
759
792
iterations before extrapolation = 0
760
793
6 error matrices will be kept
762
795
keeping integrals in 149136 bytes of core
764
The lowest eigenvalue of the overlap matrix was 2.329710e-02
797
The lowest eigenvalue of the overlap matrix was 2.121973e-02
767
800
Reading Occupations from checkpoint file.
776
809
iter total energy delta E delta P diiser
777
810
1 -113.8287931288 1.452299e+02 0.000000e+00 0.000000e+00
778
2 -113.8292659447 4.728159e-04 4.436002e-04 9.698554e-03
779
3 -113.8292990517 3.310704e-05 1.274496e-04 2.994587e-03
780
4 -113.8293081756 9.123914e-06 4.787765e-05 1.152645e-03
781
5 -113.8293089286 7.530366e-07 1.437076e-05 5.052716e-04
782
6 -113.8293089911 6.241277e-08 8.037351e-06 7.895421e-05
783
7 -113.8293089936 2.587512e-09 1.487003e-06 2.912515e-05
784
8 -113.8293089939 2.442562e-10 3.419812e-07 6.607327e-06
785
9 -113.8293089939 2.589218e-11 1.630743e-07 1.098573e-06
786
10 -113.8293089939 1.136868e-12 3.759752e-08 2.762956e-07
787
11 -113.8293089939 2.842171e-14 2.699692e-09 5.342931e-08
788
12 -113.8293089939 8.526513e-14 1.561788e-09 2.094359e-08
789
13 -113.8293089939 -2.842171e-14 1.461994e-10 2.426160e-09
790
14 -113.8293089939 -2.842171e-14 4.234343e-11 1.083544e-09
811
2 -113.8292659447 4.728159e-04 5.314360e-04 9.698554e-03
812
3 -113.8292990517 3.310704e-05 1.333394e-04 2.994587e-03
813
4 -113.8293081756 9.123914e-06 5.209336e-05 1.152645e-03
814
5 -113.8293089286 7.530366e-07 1.509350e-05 5.052716e-04
815
6 -113.8293089911 6.241285e-08 8.753965e-06 7.895421e-05
816
7 -113.8293089936 2.587427e-09 1.600001e-06 2.912515e-05
817
8 -113.8293089939 2.443699e-10 3.600585e-07 6.607327e-06
818
9 -113.8293089939 2.592060e-11 1.868277e-07 1.098573e-06
819
10 -113.8293089939 1.165290e-12 4.282947e-08 2.762956e-07
820
11 -113.8293089939 -1.136868e-13 2.889555e-09 5.342930e-08
821
12 -113.8293089939 5.684342e-14 1.704718e-09 2.094358e-08
822
13 -113.8293089939 2.842171e-14 1.539386e-10 2.426159e-09
823
14 -113.8293089939 -2.842171e-14 4.587083e-11 1.083543e-09
792
825
Correcting phases of orbitals.
811
SCF total energy = -113.829308993911
812
kinetic energy = 113.959128948573
813
nuc. attr. energy = -331.241079459019
814
elec. rep. energy = 103.452641516535
844
* SCF total energy = -113.829308993911
845
kinetic energy = 113.959128948574
846
nuc. attr. energy = -331.241079459024
847
elec. rep. energy = 103.452641516539
815
848
potential energy = -227.788437942484
816
849
virial theorem = 2.001140479160
817
850
wavefunction norm = 1.000000000000
818
851
******************************************************************************
819
tstop called on mac4704.local
820
Fri Apr 6 12:40:45 2007
852
tstop called on augustus.chemistry.gatech.edu
853
Wed Mar 12 18:03:29 2008
822
user time = 0.02 seconds = 0.00 minutes
823
system time = 0.02 seconds = 0.00 minutes
824
total time = 1 seconds = 0.02 minutes
855
user time = 0.01 seconds = 0.00 minutes
856
system time = 0.00 seconds = 0.00 minutes
857
total time = 0 seconds = 0.00 minutes
825
858
******************************************************************************
826
tstart called on mac4704.local
827
Fri Apr 6 12:40:45 2007
859
tstart called on augustus.chemistry.gatech.edu
860
Wed Mar 12 18:03:29 2008
829
862
--------------------------------------------
830
863
CINTS: An integrals program written in C
857
890
-SCF forces in the reference frame (a.u.):
859
892
------ ----------------- ----------------- -----------------
860
1 -0.021442095091 0.000000000000 0.011704420810
861
2 0.021442095091 0.000000000000 0.011704420810
862
3 0.000000000000 0.000000000000 -0.026473771261
893
1 -0.021442095092 0.000000000000 0.011704420810
894
2 0.021442095092 0.000000000000 0.011704420810
895
3 0.000000000000 0.000000000000 -0.026473771260
863
896
4 0.000000000000 0.000000000000 0.003064929640
865
898
******************************************************************************
866
tstop called on mac4704.local
867
Fri Apr 6 12:40:45 2007
899
tstop called on augustus.chemistry.gatech.edu
900
Wed Mar 12 18:03:29 2008
869
user time = 0.68 seconds = 0.01 minutes
870
system time = 0.02 seconds = 0.00 minutes
902
user time = 0.19 seconds = 0.00 minutes
903
system time = 0.00 seconds = 0.00 minutes
871
904
total time = 0 seconds = 0.00 minutes
873
906
------------------------------------------------------
875
908
------------------------------------------------------
877
910
Cartesian geometry and possibly gradient in a.u. with masses
878
1.0 1.00782503 1.6940733269 0.0000000000 -2.2035934827
879
1.0 1.00782503 -1.6940733269 0.0000000000 -2.2035934827
880
6.0 12.00000000 0.0000000000 0.0000000000 -1.1588702672
881
8.0 15.99491462 0.0000000000 0.0000000000 1.1471218812
911
1.0 1.00782503 1.6940733269 0.0000000000 -2.2035934826
912
1.0 1.00782503 -1.6940733269 0.0000000000 -2.2035934826
913
6.0 12.00000000 0.0000000000 0.0000000000 -1.1588702671
914
8.0 15.99491462 0.0000000000 0.0000000000 1.1471218813
882
915
-0.0214420951 0.0000000000 0.0117044208
883
916
0.0214420951 0.0000000000 0.0117044208
884
917
0.0000000000 0.0000000000 -0.0264737713
885
918
0.0000000000 0.0000000000 0.0030649296
886
920
Searching for geometrical constraints...none found.
888
922
Simple Internal Coordinates and Values
934
968
Convergence to displaced geometry took 4 iterations.
936
970
New Cartesian Geometry in a.u.
937
1.0 1.7385052927 0.0000000000 -2.2204403107
938
1.0 -1.7385052927 0.0000000000 -2.2204403107
939
6.0 0.0000000000 0.0000000000 -1.1563396193
940
8.0 0.0000000000 0.0000000000 1.1473462985
971
1.0 1.7385052927 0.0000000000 -2.2204403106
972
1.0 -1.7385052927 0.0000000000 -2.2204403106
973
6.0 0.0000000000 0.0000000000 -1.1563396192
974
8.0 0.0000000000 0.0000000000 1.1473462986
942
976
Geometry written to chkpt
944
978
******** OPTKING execution completed ********
946
980
******************************************************************************
947
tstart called on mac4704.local
948
Fri Apr 6 12:40:45 2007
981
tstart called on augustus.chemistry.gatech.edu
982
Wed Mar 12 18:03:29 2008
950
984
--------------------------------------------
951
985
CINTS: An integrals program written in C
974
1008
Wrote 14350 two-electron integrals to IWL file 33
976
1010
******************************************************************************
977
tstop called on mac4704.local
978
Fri Apr 6 12:40:46 2007
1011
tstop called on augustus.chemistry.gatech.edu
1012
Wed Mar 12 18:03:29 2008
980
user time = 0.20 seconds = 0.00 minutes
981
system time = 0.02 seconds = 0.00 minutes
982
total time = 1 seconds = 0.02 minutes
1014
user time = 0.05 seconds = 0.00 minutes
1015
system time = 0.00 seconds = 0.00 minutes
1016
total time = 0 seconds = 0.00 minutes
983
1017
******************************************************************************
984
tstart called on mac4704.local
985
Fri Apr 6 12:40:46 2007
1018
tstart called on augustus.chemistry.gatech.edu
1019
Wed Mar 12 18:03:29 2008
988
1022
------------------------------------------
1005
1039
dertype = FIRST
1006
1040
convergence = 10
1010
nuclear repulsion energy 31.2325985601175
1044
nuclear repulsion energy 31.2325985601185
1012
1046
using old vector from file30 as initial guess
1013
1047
energy from old vector: -113.82930899
1015
1049
level shift = 0.100000
1051
level shifting will stop after 10 cycles
1016
1052
diis scale factor = 1.000000
1017
1053
iterations before extrapolation = 0
1018
1054
6 error matrices will be kept
1020
1056
keeping integrals in 149136 bytes of core
1022
The lowest eigenvalue of the overlap matrix was 2.450085e-02
1058
The lowest eigenvalue of the overlap matrix was 2.253504e-02
1025
1061
Reading Occupations from checkpoint file.
1034
1070
iter total energy delta E delta P diiser
1035
1071
1 -113.8303975472 1.450630e+02 0.000000e+00 0.000000e+00
1036
2 -113.8306333548 2.358077e-04 2.784776e-04 7.016836e-03
1037
3 -113.8306559693 2.261448e-05 1.053614e-04 2.317064e-03
1038
4 -113.8306631817 7.212361e-06 3.986153e-05 1.284538e-03
1039
5 -113.8306634227 2.410515e-07 9.292885e-06 1.605558e-04
1040
6 -113.8306634442 2.143369e-08 4.659078e-06 4.906426e-05
1041
7 -113.8306634448 6.304219e-10 9.580284e-07 6.989138e-06
1042
8 -113.8306634448 5.482548e-11 1.960799e-07 1.564205e-06
1043
9 -113.8306634448 7.901235e-12 7.645940e-08 9.576554e-07
1044
10 -113.8306634448 3.694822e-13 1.422688e-08 2.328487e-07
1045
11 -113.8306634448 -5.684342e-14 2.970196e-09 5.748708e-08
1046
12 -113.8306634448 -2.842171e-14 9.902569e-10 9.841023e-09
1047
13 -113.8306634448 -2.842171e-14 1.393074e-10 2.959449e-09
1048
14 -113.8306634448 8.526513e-14 1.481716e-11 2.522920e-10
1072
2 -113.8306333548 2.358077e-04 3.438897e-04 7.016836e-03
1073
3 -113.8306559693 2.261448e-05 1.126487e-04 2.317064e-03
1074
4 -113.8306631817 7.212361e-06 4.307436e-05 1.284538e-03
1075
5 -113.8306634227 2.410513e-07 1.010487e-05 1.605558e-04
1076
6 -113.8306634442 2.143361e-08 5.118647e-06 4.906426e-05
1077
7 -113.8306634448 6.305356e-10 1.088341e-06 6.989138e-06
1078
8 -113.8306634448 5.468337e-11 2.267998e-07 1.564205e-06
1079
9 -113.8306634448 8.014922e-12 8.531324e-08 9.576554e-07
1080
10 -113.8306634448 3.126388e-13 1.521574e-08 2.328487e-07
1081
11 -113.8306634448 0.000000e+00 3.059324e-09 5.748708e-08
1082
12 -113.8306634448 -5.684342e-14 1.160860e-09 9.841022e-09
1083
13 -113.8306634448 -2.842171e-14 1.484169e-10 2.959448e-09
1084
14 -113.8306634448 0.000000e+00 1.707971e-11 2.522938e-10
1050
1086
Correcting phases of orbitals.
1069
SCF total energy = -113.830663444849
1070
kinetic energy = 113.889256856178
1071
nuc. attr. energy = -330.853080422276
1072
elec. rep. energy = 103.133160121249
1073
potential energy = -227.719920301027
1105
* SCF total energy = -113.830663444849
1106
kinetic energy = 113.889256856179
1107
nuc. attr. energy = -330.853080422279
1108
elec. rep. energy = 103.133160121251
1109
potential energy = -227.719920301028
1074
1110
virial theorem = 2.000514741894
1075
1111
wavefunction norm = 1.000000000000
1076
1112
******************************************************************************
1077
tstop called on mac4704.local
1078
Fri Apr 6 12:40:46 2007
1113
tstop called on augustus.chemistry.gatech.edu
1114
Wed Mar 12 18:03:30 2008
1080
user time = 0.02 seconds = 0.00 minutes
1081
system time = 0.02 seconds = 0.00 minutes
1082
total time = 0 seconds = 0.00 minutes
1116
user time = 0.01 seconds = 0.00 minutes
1117
system time = 0.00 seconds = 0.00 minutes
1118
total time = 1 seconds = 0.02 minutes
1083
1119
******************************************************************************
1084
tstart called on mac4704.local
1085
Fri Apr 6 12:40:46 2007
1120
tstart called on augustus.chemistry.gatech.edu
1121
Wed Mar 12 18:03:30 2008
1087
1123
--------------------------------------------
1088
1124
CINTS: An integrals program written in C
1121
1157
4 0.000000000000 0.000000000000 0.002775549464
1123
1159
******************************************************************************
1124
tstop called on mac4704.local
1125
Fri Apr 6 12:40:46 2007
1160
tstop called on augustus.chemistry.gatech.edu
1161
Wed Mar 12 18:03:30 2008
1127
user time = 0.68 seconds = 0.01 minutes
1128
system time = 0.02 seconds = 0.00 minutes
1163
user time = 0.19 seconds = 0.00 minutes
1164
system time = 0.00 seconds = 0.00 minutes
1129
1165
total time = 0 seconds = 0.00 minutes
1131
1167
------------------------------------------------------
1133
1169
------------------------------------------------------
1135
1171
Cartesian geometry and possibly gradient in a.u. with masses
1136
1.0 1.00782503 1.7385052927 0.0000000000 -2.2204403107
1137
1.0 1.00782503 -1.7385052927 0.0000000000 -2.2204403107
1138
6.0 12.00000000 0.0000000000 0.0000000000 -1.1563396193
1139
8.0 15.99491462 0.0000000000 0.0000000000 1.1473462985
1172
1.0 1.00782503 1.7385052927 0.0000000000 -2.2204403106
1173
1.0 1.00782503 -1.7385052927 0.0000000000 -2.2204403106
1174
6.0 12.00000000 0.0000000000 0.0000000000 -1.1563396192
1175
8.0 15.99491462 0.0000000000 0.0000000000 1.1473462986
1140
1176
-0.0033658381 0.0000000000 0.0021914835
1141
1177
0.0033658381 0.0000000000 0.0021914835
1142
1178
0.0000000000 0.0000000000 -0.0071585164
1143
1179
0.0000000000 0.0000000000 0.0027755495
1144
1181
Searching for geometrical constraints...none found.
1146
1183
Simple Internal Coordinates and Values
1192
1229
Convergence to displaced geometry took 4 iterations.
1194
1231
New Cartesian Geometry in a.u.
1195
1.0 1.7457269322 0.0000000000 -2.2252259365
1196
1.0 -1.7457269322 0.0000000000 -2.2252259365
1197
6.0 0.0000000000 0.0000000000 -1.1543648661
1198
8.0 0.0000000000 0.0000000000 1.1464678386
1232
1.0 1.7457269322 0.0000000000 -2.2252259364
1233
1.0 -1.7457269322 0.0000000000 -2.2252259364
1234
6.0 0.0000000000 0.0000000000 -1.1543648660
1235
8.0 0.0000000000 0.0000000000 1.1464678387
1200
1237
Geometry written to chkpt
1202
1239
******** OPTKING execution completed ********
1204
1241
******************************************************************************
1205
tstart called on mac4704.local
1206
Fri Apr 6 12:40:46 2007
1242
tstart called on augustus.chemistry.gatech.edu
1243
Wed Mar 12 18:03:30 2008
1208
1245
--------------------------------------------
1209
1246
CINTS: An integrals program written in C
1232
1269
Wrote 14350 two-electron integrals to IWL file 33
1234
1271
******************************************************************************
1235
tstop called on mac4704.local
1236
Fri Apr 6 12:40:47 2007
1272
tstop called on augustus.chemistry.gatech.edu
1273
Wed Mar 12 18:03:30 2008
1238
user time = 0.20 seconds = 0.00 minutes
1239
system time = 0.02 seconds = 0.00 minutes
1240
total time = 1 seconds = 0.02 minutes
1275
user time = 0.05 seconds = 0.00 minutes
1276
system time = 0.00 seconds = 0.00 minutes
1277
total time = 0 seconds = 0.00 minutes
1241
1278
******************************************************************************
1242
tstart called on mac4704.local
1243
Fri Apr 6 12:40:47 2007
1279
tstart called on augustus.chemistry.gatech.edu
1280
Wed Mar 12 18:03:31 2008
1246
1283
------------------------------------------
1271
1308
energy from old vector: -113.83066344
1273
1310
level shift = 0.100000
1312
level shifting will stop after 10 cycles
1274
1313
diis scale factor = 1.000000
1275
1314
iterations before extrapolation = 0
1276
1315
6 error matrices will be kept
1278
1317
keeping integrals in 149136 bytes of core
1280
The lowest eigenvalue of the overlap matrix was 2.468662e-02
1319
The lowest eigenvalue of the overlap matrix was 2.274498e-02
1283
1322
Reading Occupations from checkpoint file.
1292
1331
iter total energy delta E delta P diiser
1293
1332
1 -113.8306971794 1.450525e+02 0.000000e+00 0.000000e+00
1294
2 -113.8307090481 1.186871e-05 6.308213e-05 1.245505e-03
1295
3 -113.8307105396 1.491518e-06 2.584470e-05 5.595587e-04
1296
4 -113.8307109987 4.591317e-07 1.094822e-05 3.203436e-04
1297
5 -113.8307110101 1.141319e-08 2.451293e-06 3.610500e-05
1298
6 -113.8307110110 8.761276e-10 8.839965e-07 1.189144e-05
1299
7 -113.8307110110 2.032152e-11 1.505290e-07 1.143789e-06
1300
8 -113.8307110110 1.165290e-12 2.391559e-08 3.608702e-07
1301
9 -113.8307110110 2.842171e-13 1.261718e-08 1.689794e-07
1302
10 -113.8307110110 -5.684342e-14 3.219164e-09 3.107318e-08
1303
11 -113.8307110110 5.684342e-14 5.764592e-10 9.951970e-09
1304
12 -113.8307110110 0.000000e+00 9.712915e-11 1.484848e-09
1333
2 -113.8307090481 1.186871e-05 7.461262e-05 1.245505e-03
1334
3 -113.8307105396 1.491518e-06 2.785258e-05 5.595587e-04
1335
4 -113.8307109987 4.591315e-07 1.173632e-05 3.203436e-04
1336
5 -113.8307110101 1.141331e-08 2.643722e-06 3.610500e-05
1337
6 -113.8307110110 8.760139e-10 9.463462e-07 1.189144e-05
1338
7 -113.8307110110 2.034994e-11 1.636619e-07 1.143789e-06
1339
8 -113.8307110110 1.250555e-12 2.609997e-08 3.608702e-07
1340
9 -113.8307110110 2.273737e-13 1.386516e-08 1.689794e-07
1341
10 -113.8307110110 8.526513e-14 3.639643e-09 3.107318e-08
1342
11 -113.8307110110 -5.684342e-14 6.388491e-10 9.951971e-09
1343
12 -113.8307110110 2.842171e-14 1.085337e-10 1.484849e-09
1344
13 -113.8307110110 -5.684342e-14 1.885218e-11 3.190840e-10
1306
1346
Correcting phases of orbitals.
1325
SCF total energy = -113.830711011041
1326
kinetic energy = 113.880291970767
1327
nuc. attr. energy = -330.822575612943
1328
elec. rep. energy = 103.111572631135
1329
potential energy = -227.711002981808
1330
virial theorem = 2.000435567513
1365
* SCF total energy = -113.830711011041
1366
kinetic energy = 113.880291972335
1367
nuc. attr. energy = -330.822575616386
1368
elec. rep. energy = 103.111572633010
1369
potential energy = -227.711002983376
1370
virial theorem = 2.000435567527
1331
1371
wavefunction norm = 1.000000000000
1332
1372
******************************************************************************
1333
tstop called on mac4704.local
1334
Fri Apr 6 12:40:47 2007
1373
tstop called on augustus.chemistry.gatech.edu
1374
Wed Mar 12 18:03:31 2008
1336
user time = 0.02 seconds = 0.00 minutes
1337
system time = 0.02 seconds = 0.00 minutes
1376
user time = 0.01 seconds = 0.00 minutes
1377
system time = 0.00 seconds = 0.00 minutes
1338
1378
total time = 0 seconds = 0.00 minutes
1339
1379
******************************************************************************
1340
tstart called on mac4704.local
1341
Fri Apr 6 12:40:47 2007
1380
tstart called on augustus.chemistry.gatech.edu
1381
Wed Mar 12 18:03:31 2008
1343
1383
--------------------------------------------
1344
1384
CINTS: An integrals program written in C
1371
1411
-SCF forces in the reference frame (a.u.):
1373
1413
------ ----------------- ----------------- -----------------
1374
1 -0.000240097318 0.000000000000 0.000274988084
1375
2 0.000240097318 0.000000000000 0.000274988084
1376
3 0.000000000000 0.000000000000 -0.001298097112
1377
4 0.000000000000 0.000000000000 0.000748120944
1414
1 -0.000240097353 0.000000000000 0.000274988077
1415
2 0.000240097353 0.000000000000 0.000274988077
1416
3 0.000000000000 0.000000000000 -0.001298097036
1417
4 0.000000000000 0.000000000000 0.000748120882
1379
1419
******************************************************************************
1380
tstop called on mac4704.local
1381
Fri Apr 6 12:40:47 2007
1420
tstop called on augustus.chemistry.gatech.edu
1421
Wed Mar 12 18:03:31 2008
1383
user time = 0.68 seconds = 0.01 minutes
1384
system time = 0.02 seconds = 0.00 minutes
1423
user time = 0.19 seconds = 0.00 minutes
1424
system time = 0.00 seconds = 0.00 minutes
1385
1425
total time = 0 seconds = 0.00 minutes
1387
1427
------------------------------------------------------
1389
1429
------------------------------------------------------
1391
1431
Cartesian geometry and possibly gradient in a.u. with masses
1392
1.0 1.00782503 1.7457269322 0.0000000000 -2.2252259365
1393
1.0 1.00782503 -1.7457269322 0.0000000000 -2.2252259365
1394
6.0 12.00000000 0.0000000000 0.0000000000 -1.1543648661
1395
8.0 15.99491462 0.0000000000 0.0000000000 1.1464678386
1396
-0.0002400973 0.0000000000 0.0002749881
1397
0.0002400973 0.0000000000 0.0002749881
1398
0.0000000000 0.0000000000 -0.0012980971
1432
1.0 1.00782503 1.7457269322 0.0000000000 -2.2252259364
1433
1.0 1.00782503 -1.7457269322 0.0000000000 -2.2252259364
1434
6.0 12.00000000 0.0000000000 0.0000000000 -1.1543648660
1435
8.0 15.99491462 0.0000000000 0.0000000000 1.1464678387
1436
-0.0002400974 0.0000000000 0.0002749881
1437
0.0002400974 0.0000000000 0.0002749881
1438
0.0000000000 0.0000000000 -0.0012980970
1399
1439
0.0000000000 0.0000000000 0.0007481209
1400
1441
Searching for geometrical constraints...none found.
1402
1443
Simple Internal Coordinates and Values
1438
1479
7 3.14159265 0.00000000 0.00000000 3.14159265
1439
1480
8 3.14159265 0.00000000 0.00000000 3.14159265
1440
1481
9 0.00000000 0.00000000 0.00000000 0.00000000
1441
MAX force: 0.0061635599 RMS force: 0.0024743515
1482
MAX force: 0.0061635594 RMS force: 0.0024743514
1443
1484
Back-transformation to cartesian coordinates...
1444
1485
Iter RMS Delta(dx) RMS Delta(dq)
1445
2 0.000252812707 0.000000267228
1486
2 0.000252812685 0.000000267228
1446
1487
3 0.000000155424 0.000000000000
1447
1488
4 0.000000000000 0.000000000000
1448
1489
Convergence to displaced geometry took 4 iterations.
1450
1491
New Cartesian Geometry in a.u.
1451
1.0 1.7459776977 0.0000000000 -2.2262883347
1452
1.0 -1.7459776977 0.0000000000 -2.2262883347
1453
6.0 0.0000000000 0.0000000000 -1.1538307467
1454
8.0 0.0000000000 0.0000000000 1.1462010031
1492
1.0 1.7459776979 0.0000000000 -2.2262883345
1493
1.0 -1.7459776979 0.0000000000 -2.2262883345
1494
6.0 0.0000000000 0.0000000000 -1.1538307466
1495
8.0 0.0000000000 0.0000000000 1.1462010033
1456
1497
Geometry written to chkpt
1458
1499
******** OPTKING execution completed ********
1460
1501
******************************************************************************
1461
tstart called on mac4704.local
1462
Fri Apr 6 12:40:47 2007
1502
tstart called on augustus.chemistry.gatech.edu
1503
Wed Mar 12 18:03:31 2008
1464
1505
--------------------------------------------
1465
1506
CINTS: An integrals program written in C
1488
1529
Wrote 14350 two-electron integrals to IWL file 33
1490
1531
******************************************************************************
1491
tstop called on mac4704.local
1492
Fri Apr 6 12:40:47 2007
1532
tstop called on augustus.chemistry.gatech.edu
1533
Wed Mar 12 18:03:31 2008
1494
user time = 0.20 seconds = 0.00 minutes
1495
system time = 0.02 seconds = 0.00 minutes
1535
user time = 0.05 seconds = 0.00 minutes
1536
system time = 0.00 seconds = 0.00 minutes
1496
1537
total time = 0 seconds = 0.00 minutes
1497
1538
******************************************************************************
1498
tstart called on mac4704.local
1499
Fri Apr 6 12:40:47 2007
1539
tstart called on augustus.chemistry.gatech.edu
1540
Wed Mar 12 18:03:31 2008
1502
1543
------------------------------------------
1519
1560
dertype = FIRST
1520
1561
convergence = 10
1524
nuclear repulsion energy 31.2251590190594
1565
nuclear repulsion energy 31.2251590183650
1526
1567
using old vector from file30 as initial guess
1527
1568
energy from old vector: -113.83071101
1529
1570
level shift = 0.100000
1572
level shifting will stop after 10 cycles
1530
1573
diis scale factor = 1.000000
1531
1574
iterations before extrapolation = 0
1532
1575
6 error matrices will be kept
1534
1577
keeping integrals in 149136 bytes of core
1536
The lowest eigenvalue of the overlap matrix was 2.469515e-02
1579
The lowest eigenvalue of the overlap matrix was 2.275493e-02
1539
1582
Reading Occupations from checkpoint file.
1548
1591
iter total energy delta E delta P diiser
1549
1592
1 -113.8307115016 1.450559e+02 0.000000e+00 0.000000e+00
1550
2 -113.8307118137 3.121213e-07 1.165448e-05 1.606273e-04
1551
3 -113.8307118558 4.214564e-08 4.342955e-06 8.575631e-05
1552
4 -113.8307118696 1.378584e-08 2.068929e-06 5.497814e-05
1553
5 -113.8307118699 3.093987e-10 4.846353e-07 5.488859e-06
1554
6 -113.8307118699 5.513812e-12 6.794551e-08 6.594507e-07
1555
7 -113.8307118699 5.684342e-14 9.274987e-09 6.594496e-08
1556
8 -113.8307118699 5.684342e-14 2.686211e-09 2.766768e-08
1557
9 -113.8307118699 -2.842171e-14 1.151972e-09 1.353932e-08
1558
10 -113.8307118699 8.526513e-14 1.860964e-10 2.105573e-09
1559
11 -113.8307118699 -8.526513e-14 6.712176e-11 1.424909e-09
1593
2 -113.8307118137 3.121213e-07 1.263904e-05 1.606271e-04
1594
3 -113.8307118558 4.214550e-08 4.710376e-06 8.575628e-05
1595
4 -113.8307118696 1.378584e-08 2.196376e-06 5.497810e-05
1596
5 -113.8307118699 3.093703e-10 5.131169e-07 5.488857e-06
1597
6 -113.8307118699 5.655920e-12 7.182697e-08 6.594522e-07
1598
7 -113.8307118699 -2.842171e-14 1.104295e-08 6.594555e-08
1599
8 -113.8307118699 -2.842171e-14 3.103536e-09 2.766824e-08
1600
9 -113.8307118699 8.526513e-14 1.286566e-09 1.353954e-08
1601
10 -113.8307118699 -5.684342e-14 1.925027e-10 2.105767e-09
1602
11 -113.8307118699 2.842171e-14 6.872368e-11 1.425193e-09
1561
1604
Correcting phases of orbitals.
1580
SCF total energy = -113.830711869918
1581
kinetic energy = 113.880260201590
1582
nuc. attr. energy = -330.828431263346
1583
elec. rep. energy = 103.117459191837
1584
potential energy = -227.710972071508
1585
virial theorem = 2.000435280873
1623
* SCF total energy = -113.830711869918
1624
kinetic energy = 113.880260201417
1625
nuc. attr. energy = -330.828431261912
1626
elec. rep. energy = 103.117459190577
1627
potential energy = -227.710972071335
1628
virial theorem = 2.000435280872
1586
1629
wavefunction norm = 1.000000000000
1587
1630
******************************************************************************
1588
tstop called on mac4704.local
1589
Fri Apr 6 12:40:47 2007
1631
tstop called on augustus.chemistry.gatech.edu
1632
Wed Mar 12 18:03:31 2008
1591
user time = 0.02 seconds = 0.00 minutes
1592
system time = 0.02 seconds = 0.00 minutes
1634
user time = 0.01 seconds = 0.00 minutes
1635
system time = 0.00 seconds = 0.00 minutes
1593
1636
total time = 0 seconds = 0.00 minutes
1594
1637
******************************************************************************
1595
tstart called on mac4704.local
1596
Fri Apr 6 12:40:47 2007
1638
tstart called on augustus.chemistry.gatech.edu
1639
Wed Mar 12 18:03:31 2008
1598
1641
--------------------------------------------
1599
1642
CINTS: An integrals program written in C
1626
1669
-SCF forces in the reference frame (a.u.):
1628
1671
------ ----------------- ----------------- -----------------
1629
1 0.000025426081 0.000000000000 0.000007563429
1630
2 -0.000025426081 0.000000000000 0.000007563429
1631
3 0.000000000000 0.000000000000 -0.000150911930
1632
4 0.000000000000 0.000000000000 0.000135785074
1672
1 0.000025426110 0.000000000000 0.000007563438
1673
2 -0.000025426110 0.000000000000 0.000007563438
1674
3 0.000000000000 0.000000000000 -0.000150911995
1675
4 0.000000000000 0.000000000000 0.000135785121
1634
1677
******************************************************************************
1635
tstop called on mac4704.local
1636
Fri Apr 6 12:40:48 2007
1678
tstop called on augustus.chemistry.gatech.edu
1679
Wed Mar 12 18:03:32 2008
1638
user time = 0.68 seconds = 0.01 minutes
1639
system time = 0.02 seconds = 0.00 minutes
1681
user time = 0.18 seconds = 0.00 minutes
1682
system time = 0.01 seconds = 0.00 minutes
1640
1683
total time = 1 seconds = 0.02 minutes
1642
1685
------------------------------------------------------
1644
1687
------------------------------------------------------
1646
1689
Cartesian geometry and possibly gradient in a.u. with masses
1647
1.0 1.00782503 1.7459776977 0.0000000000 -2.2262883347
1648
1.0 1.00782503 -1.7459776977 0.0000000000 -2.2262883347
1649
6.0 12.00000000 0.0000000000 0.0000000000 -1.1538307467
1650
8.0 15.99491462 0.0000000000 0.0000000000 1.1462010031
1690
1.0 1.00782503 1.7459776979 0.0000000000 -2.2262883345
1691
1.0 1.00782503 -1.7459776979 0.0000000000 -2.2262883345
1692
6.0 12.00000000 0.0000000000 0.0000000000 -1.1538307466
1693
8.0 15.99491462 0.0000000000 0.0000000000 1.1462010033
1651
1694
0.0000254261 0.0000000000 0.0000075634
1652
1695
-0.0000254261 0.0000000000 0.0000075634
1653
0.0000000000 0.0000000000 -0.0001509119
1696
0.0000000000 0.0000000000 -0.0001509120
1654
1697
0.0000000000 0.0000000000 0.0001357851
1655
1699
Searching for geometrical constraints...none found.
1657
1701
Simple Internal Coordinates and Values
1693
1737
7 3.14159265 0.00000000 0.00000000 3.14159265
1694
1738
8 3.14159265 0.00000000 0.00000000 3.14159265
1695
1739
9 0.00000000 0.00000000 0.00000000 0.00000000
1696
MAX force: 0.0011186954 RMS force: 0.0003822157
1740
MAX force: 0.0011186957 RMS force: 0.0003822158
1698
1742
Back-transformation to cartesian coordinates...
1699
1743
Iter RMS Delta(dx) RMS Delta(dq)
1700
2 0.000039081022 0.000000003276
1744
2 0.000039081068 0.000000003276
1701
1745
3 0.000000002752 0.000000000000
1702
1746
Convergence to displaced geometry took 3 iterations.
1704
1748
New Cartesian Geometry in a.u.
1705
1.0 1.7458473919 0.0000000000 -2.2263900696
1706
1.0 -1.7458473919 0.0000000000 -2.2263900696
1707
6.0 0.0000000000 0.0000000000 -1.1537418947
1708
8.0 0.0000000000 0.0000000000 1.1461471634
1749
1.0 1.7458473919 0.0000000000 -2.2263900695
1750
1.0 -1.7458473919 0.0000000000 -2.2263900695
1751
6.0 0.0000000000 0.0000000000 -1.1537418946
1752
8.0 0.0000000000 0.0000000000 1.1461471635
1710
1754
Geometry written to chkpt
1712
1756
******** OPTKING execution completed ********
1714
1758
******************************************************************************
1715
tstart called on mac4704.local
1716
Fri Apr 6 12:40:48 2007
1759
tstart called on augustus.chemistry.gatech.edu
1760
Wed Mar 12 18:03:32 2008
1718
1762
--------------------------------------------
1719
1763
CINTS: An integrals program written in C
1742
1786
Wrote 14350 two-electron integrals to IWL file 33
1744
1788
******************************************************************************
1745
tstop called on mac4704.local
1746
Fri Apr 6 12:40:48 2007
1789
tstop called on augustus.chemistry.gatech.edu
1790
Wed Mar 12 18:03:32 2008
1748
user time = 0.20 seconds = 0.00 minutes
1749
system time = 0.02 seconds = 0.00 minutes
1792
user time = 0.05 seconds = 0.00 minutes
1793
system time = 0.00 seconds = 0.00 minutes
1750
1794
total time = 0 seconds = 0.00 minutes
1751
1795
******************************************************************************
1752
tstart called on mac4704.local
1753
Fri Apr 6 12:40:48 2007
1796
tstart called on augustus.chemistry.gatech.edu
1797
Wed Mar 12 18:03:32 2008
1756
1800
------------------------------------------
1773
1817
dertype = FIRST
1774
1818
convergence = 10
1778
nuclear repulsion energy 31.2265266602226
1822
nuclear repulsion energy 31.2265266601684
1780
1824
using old vector from file30 as initial guess
1781
1825
energy from old vector: -113.83071187
1783
1827
level shift = 0.100000
1829
level shifting will stop after 10 cycles
1784
1830
diis scale factor = 1.000000
1785
1831
iterations before extrapolation = 0
1786
1832
6 error matrices will be kept
1788
1834
keeping integrals in 149136 bytes of core
1790
The lowest eigenvalue of the overlap matrix was 2.469191e-02
1836
The lowest eigenvalue of the overlap matrix was 2.275146e-02
1793
1839
Reading Occupations from checkpoint file.
1802
1848
iter total energy delta E delta P diiser
1803
1849
1 -113.8307118795 1.450572e+02 0.000000e+00 0.000000e+00
1804
2 -113.8307118851 5.599418e-09 1.839046e-06 2.561647e-05
1805
3 -113.8307118856 5.140350e-10 5.059792e-07 9.895380e-06
1806
4 -113.8307118858 1.539320e-10 2.256841e-07 6.455126e-06
1807
5 -113.8307118858 1.074341e-11 6.716732e-08 1.099697e-06
1808
6 -113.8307118858 6.252776e-13 1.908588e-08 2.412669e-07
1809
7 -113.8307118858 -5.684342e-14 4.034855e-09 3.909984e-08
1810
8 -113.8307118858 -5.684342e-14 1.317320e-09 8.436596e-09
1811
9 -113.8307118858 1.421085e-13 3.552100e-10 4.257358e-09
1812
10 -113.8307118858 -8.526513e-14 1.085691e-10 1.858936e-09
1813
11 -113.8307118858 0.000000e+00 8.718276e-12 1.079803e-10
1850
2 -113.8307118851 5.599560e-09 1.880538e-06 2.561648e-05
1851
3 -113.8307118856 5.140919e-10 5.503885e-07 9.895386e-06
1852
4 -113.8307118858 1.539320e-10 2.357065e-07 6.455129e-06
1853
5 -113.8307118858 1.062972e-11 7.063479e-08 1.099698e-06
1854
6 -113.8307118858 6.252776e-13 2.062038e-08 2.412671e-07
1855
7 -113.8307118858 5.684342e-14 4.765766e-09 3.909988e-08
1856
8 -113.8307118858 0.000000e+00 1.555187e-09 8.436608e-09
1857
9 -113.8307118858 -5.684342e-14 3.998548e-10 4.257373e-09
1858
10 -113.8307118858 -2.842171e-14 1.139642e-10 1.858942e-09
1859
11 -113.8307118858 -2.842171e-14 9.156144e-12 1.079800e-10
1815
1861
Correcting phases of orbitals.
1834
SCF total energy = -113.830711885775
1835
kinetic energy = 113.880552822128
1836
nuc. attr. energy = -330.831259500009
1837
elec. rep. energy = 103.119994792107
1838
potential energy = -227.711264707902
1880
* SCF total energy = -113.830711885775
1881
kinetic energy = 113.880552822103
1882
nuc. attr. energy = -330.831259499876
1883
elec. rep. energy = 103.119994791999
1884
potential energy = -227.711264707877
1839
1885
virial theorem = 2.000437851398
1840
1886
wavefunction norm = 1.000000000000
1841
1887
******************************************************************************
1842
tstop called on mac4704.local
1843
Fri Apr 6 12:40:48 2007
1888
tstop called on augustus.chemistry.gatech.edu
1889
Wed Mar 12 18:03:32 2008
1845
user time = 0.02 seconds = 0.00 minutes
1846
system time = 0.02 seconds = 0.00 minutes
1891
user time = 0.01 seconds = 0.00 minutes
1892
system time = 0.00 seconds = 0.00 minutes
1847
1893
total time = 0 seconds = 0.00 minutes
1848
1894
******************************************************************************
1849
tstart called on mac4704.local
1850
Fri Apr 6 12:40:48 2007
1895
tstart called on augustus.chemistry.gatech.edu
1896
Wed Mar 12 18:03:32 2008
1852
1898
--------------------------------------------
1853
1899
CINTS: An integrals program written in C
1880
1926
-SCF forces in the reference frame (a.u.):
1882
1928
------ ----------------- ----------------- -----------------
1883
1 0.000006323013 0.000000000000 -0.000003444054
1884
2 -0.000006323013 0.000000000000 -0.000003444054
1885
3 0.000000000000 0.000000000000 -0.000010569357
1886
4 0.000000000000 0.000000000000 0.000017457465
1929
1 0.000006323019 0.000000000000 -0.000003444059
1930
2 -0.000006323019 0.000000000000 -0.000003444059
1931
3 0.000000000000 0.000000000000 -0.000010569346
1932
4 0.000000000000 0.000000000000 0.000017457464
1888
1934
******************************************************************************
1889
tstop called on mac4704.local
1890
Fri Apr 6 12:40:49 2007
1935
tstop called on augustus.chemistry.gatech.edu
1936
Wed Mar 12 18:03:33 2008
1892
user time = 0.68 seconds = 0.01 minutes
1893
system time = 0.02 seconds = 0.00 minutes
1938
user time = 0.19 seconds = 0.00 minutes
1939
system time = 0.00 seconds = 0.00 minutes
1894
1940
total time = 1 seconds = 0.02 minutes
1896
1942
------------------------------------------------------
1898
1944
------------------------------------------------------
1900
1946
Cartesian geometry and possibly gradient in a.u. with masses
1901
1.0 1.00782503 1.7458473919 0.0000000000 -2.2263900696
1902
1.0 1.00782503 -1.7458473919 0.0000000000 -2.2263900696
1903
6.0 12.00000000 0.0000000000 0.0000000000 -1.1537418947
1904
8.0 15.99491462 0.0000000000 0.0000000000 1.1461471634
1947
1.0 1.00782503 1.7458473919 0.0000000000 -2.2263900695
1948
1.0 1.00782503 -1.7458473919 0.0000000000 -2.2263900695
1949
6.0 12.00000000 0.0000000000 0.0000000000 -1.1537418946
1950
8.0 15.99491462 0.0000000000 0.0000000000 1.1461471635
1905
1951
0.0000063230 0.0000000000 -0.0000034441
1906
1952
-0.0000063230 0.0000000000 -0.0000034441
1907
0.0000000000 0.0000000000 -0.0000105694
1953
0.0000000000 0.0000000000 -0.0000105693
1908
1954
0.0000000000 0.0000000000 0.0000174575
1909
1956
Searching for geometrical constraints...none found.
1911
1958
Simple Internal Coordinates and Values
1952
1999
Back-transformation to cartesian coordinates...
1953
2000
Iter RMS Delta(dx) RMS Delta(dq)
1954
2 0.000005054648 0.000000000033
2001
2 0.000005054651 0.000000000033
1955
2002
3 0.000000000017 0.000000000000
1956
2003
Convergence to displaced geometry took 3 iterations.
1958
2005
New Cartesian Geometry in a.u.
1959
1.0 1.7458279312 0.0000000000 -2.2263805457
1960
1.0 -1.7458279312 0.0000000000 -2.2263805457
1961
6.0 0.0000000000 0.0000000000 -1.1537325092
1962
8.0 0.0000000000 0.0000000000 1.1461389219
2006
1.0 1.7458279312 0.0000000000 -2.2263805456
2007
1.0 -1.7458279312 0.0000000000 -2.2263805456
2008
6.0 0.0000000000 0.0000000000 -1.1537325091
2009
8.0 0.0000000000 0.0000000000 1.1461389220
1964
2011
Geometry written to chkpt
1966
2013
******** OPTKING execution completed ********
1968
2015
******************************************************************************
1969
tstart called on mac4704.local
1970
Fri Apr 6 12:40:49 2007
2016
tstart called on augustus.chemistry.gatech.edu
2017
Wed Mar 12 18:03:33 2008
1972
2019
--------------------------------------------
1973
2020
CINTS: An integrals program written in C
1996
2043
Wrote 14350 two-electron integrals to IWL file 33
1998
2045
******************************************************************************
1999
tstop called on mac4704.local
2000
Fri Apr 6 12:40:49 2007
2046
tstop called on augustus.chemistry.gatech.edu
2047
Wed Mar 12 18:03:33 2008
2002
user time = 0.20 seconds = 0.00 minutes
2003
system time = 0.02 seconds = 0.00 minutes
2049
user time = 0.05 seconds = 0.00 minutes
2050
system time = 0.00 seconds = 0.00 minutes
2004
2051
total time = 0 seconds = 0.00 minutes
2005
2052
******************************************************************************
2006
tstart called on mac4704.local
2007
Fri Apr 6 12:40:49 2007
2053
tstart called on augustus.chemistry.gatech.edu
2054
Wed Mar 12 18:03:33 2008
2010
2057
------------------------------------------
2027
2074
dertype = FIRST
2028
2075
convergence = 10
2032
nuclear repulsion energy 31.2267648402768
2079
nuclear repulsion energy 31.2267648402572
2034
2081
using old vector from file30 as initial guess
2035
2082
energy from old vector: -113.83071189
2037
2084
level shift = 0.100000
2086
level shifting will stop after 10 cycles
2038
2087
diis scale factor = 1.000000
2039
2088
iterations before extrapolation = 0
2040
2089
6 error matrices will be kept
2042
2091
keeping integrals in 149136 bytes of core
2044
The lowest eigenvalue of the overlap matrix was 2.469125e-02
2093
The lowest eigenvalue of the overlap matrix was 2.275078e-02
2047
2096
Reading Occupations from checkpoint file.
2056
2105
iter total energy delta E delta P diiser
2057
2106
1 -113.8307118860 1.450575e+02 0.000000e+00 0.000000e+00
2058
2 -113.8307118861 8.967049e-11 2.278285e-07 3.065972e-06
2059
3 -113.8307118861 5.769607e-12 4.706939e-08 7.222440e-07
2060
4 -113.8307118861 5.684342e-13 1.681509e-08 2.167078e-07
2061
5 -113.8307118861 1.136868e-13 5.893619e-09 5.580399e-08
2062
6 -113.8307118861 -5.684342e-14 1.045366e-09 4.505443e-08
2063
7 -113.8307118861 -2.842171e-14 6.770664e-10 6.333377e-09
2064
8 -113.8307118861 1.136868e-13 1.405354e-10 3.229517e-09
2065
9 -113.8307118861 -1.136868e-13 6.189518e-11 5.535845e-10
2107
2 -113.8307118861 8.972734e-11 2.393231e-07 3.065974e-06
2108
3 -113.8307118861 5.712764e-12 4.946132e-08 7.222446e-07
2109
4 -113.8307118861 5.684342e-13 1.711903e-08 2.167069e-07
2110
5 -113.8307118861 8.526513e-14 6.366796e-09 5.580404e-08
2111
6 -113.8307118861 2.842171e-14 1.065285e-09 4.505355e-08
2112
7 -113.8307118861 -5.684342e-14 7.443176e-10 6.333154e-09
2113
8 -113.8307118861 0.000000e+00 1.449186e-10 3.229520e-09
2114
9 -113.8307118861 0.000000e+00 7.113237e-11 5.535856e-10
2067
2116
Correcting phases of orbitals.
2086
SCF total energy = -113.830711886062
2087
kinetic energy = 113.880613886438
2088
nuc. attr. energy = -330.831770717351
2089
elec. rep. energy = 103.120444944850
2090
potential energy = -227.711325772500
2135
* SCF total energy = -113.830711886062
2136
kinetic energy = 113.880613886433
2137
nuc. attr. energy = -330.831770717308
2138
elec. rep. energy = 103.120444944812
2139
potential energy = -227.711325772495
2091
2140
virial theorem = 2.000438387844
2092
2141
wavefunction norm = 1.000000000000
2093
2142
******************************************************************************
2094
tstop called on mac4704.local
2095
Fri Apr 6 12:40:49 2007
2143
tstop called on augustus.chemistry.gatech.edu
2144
Wed Mar 12 18:03:33 2008
2097
user time = 0.02 seconds = 0.00 minutes
2098
system time = 0.02 seconds = 0.00 minutes
2146
user time = 0.01 seconds = 0.00 minutes
2147
system time = 0.00 seconds = 0.00 minutes
2099
2148
total time = 0 seconds = 0.00 minutes
2100
2149
******************************************************************************
2101
tstart called on mac4704.local
2102
Fri Apr 6 12:40:49 2007
2150
tstart called on augustus.chemistry.gatech.edu
2151
Wed Mar 12 18:03:33 2008
2104
2153
--------------------------------------------
2105
2154
CINTS: An integrals program written in C
2132
2181
-SCF forces in the reference frame (a.u.):
2134
2183
------ ----------------- ----------------- -----------------
2135
1 0.000000088224 0.000000000000 -0.000000414174
2136
2 -0.000000088224 0.000000000000 -0.000000414174
2184
1 0.000000088225 0.000000000000 -0.000000414175
2185
2 -0.000000088225 0.000000000000 -0.000000414175
2137
2186
3 0.000000000000 0.000000000000 -0.000000111862
2138
4 0.000000000000 0.000000000000 0.000000940210
2187
4 0.000000000000 0.000000000000 0.000000940212
2140
2189
******************************************************************************
2141
tstop called on mac4704.local
2142
Fri Apr 6 12:40:49 2007
2190
tstop called on augustus.chemistry.gatech.edu
2191
Wed Mar 12 18:03:34 2008
2144
user time = 0.68 seconds = 0.01 minutes
2145
system time = 0.02 seconds = 0.00 minutes
2146
total time = 0 seconds = 0.00 minutes
2193
user time = 0.19 seconds = 0.00 minutes
2194
system time = 0.00 seconds = 0.00 minutes
2195
total time = 1 seconds = 0.02 minutes
2148
2197
------------------------------------------------------
2149
2198
OPTKING: for internal coordinate optimizations
2150
2199
------------------------------------------------------
2152
2201
Cartesian geometry and possibly gradient in a.u. with masses
2153
1.0 1.00782503 1.7458279312 0.0000000000 -2.2263805457
2154
1.0 1.00782503 -1.7458279312 0.0000000000 -2.2263805457
2155
6.0 12.00000000 0.0000000000 0.0000000000 -1.1537325092
2156
8.0 15.99491462 0.0000000000 0.0000000000 1.1461389219
2202
1.0 1.00782503 1.7458279312 0.0000000000 -2.2263805456
2203
1.0 1.00782503 -1.7458279312 0.0000000000 -2.2263805456
2204
6.0 12.00000000 0.0000000000 0.0000000000 -1.1537325091
2205
8.0 15.99491462 0.0000000000 0.0000000000 1.1461389220
2157
2206
0.0000000882 0.0000000000 -0.0000004142
2158
2207
-0.0000000882 0.0000000000 -0.0000004142
2159
2208
0.0000000000 0.0000000000 -0.0000001119
2160
2209
0.0000000000 0.0000000000 0.0000009402
2161
2211
Searching for geometrical constraints...none found.
2163
2213
Simple Internal Coordinates and Values
2204
2254
MAX force is < 1.0e-05. Optimization is complete.
2205
2255
Final SCF energy is -113.8307118861
2206
2256
The Optimized geometry in a.u.
2207
( H 1.7458279312 0.0000000000 -2.2263805457 )
2208
( H -1.7458279312 0.0000000000 -2.2263805457 )
2209
( C 0.0000000000 0.0000000000 -1.1537325092 )
2210
( O 0.0000000000 0.0000000000 1.1461389219 )
2257
( H 1.7458279312 0.0000000000 -2.2263805456 )
2258
( H -1.7458279312 0.0000000000 -2.2263805456 )
2259
( C 0.0000000000 0.0000000000 -1.1537325091 )
2260
( O 0.0000000000 0.0000000000 1.1461389220 )
2212
2262
******** OPTKING execution completed ********
2265
--------------------------
2266
PSI3 Computation Completed
2267
--------------------------
2269
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:03:34 2008
2271
Total PSI3 wall time 7 seconds = 0.12 minutes
2272
******************************************************************************
b'\\ No newline at end of file'
added
removed
tests/scf-opt7/output.ref
