1
1
******************************************************************************
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tstart called on boromir.chem
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PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:10:05 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 calculation of unrecognized type.
15
The following programs will be executed:
24
input --keepchkpt --chkptgeom --noreorient
30
optking --freq_grad_nosymm
33
******************************************************************************
34
tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:10:05 2008
10
41
LABEL = 6-31G** SCF H2O
15
Parsed basis sets from /usr/local/psi/share/pbasis.dat
46
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
47
Coordinates after reading z-matrices
51
1 0.0000000 0.0000000 0.0000000
52
2 0.0000000 0.0000000 1.7821186
53
3 1.7133499 0.0000000 -0.4902846
17
55
-Geometry before Center-of-Mass shift (a.u.):
29
67
-Geometry after Center-of-Mass shift and reorientation (a.u.):
31
69
------------ ----------------- ----------------- -----------------
32
OXYGEN 0.000000000000 -0.120072753754 0.000000000000
33
HYDROGEN 1.422970856939 0.952820868490 0.000000000000
34
HYDROGEN -1.422970856939 0.952820868490 0.000000000000
70
OXYGEN 0.000000000000 -0.120072753768 0.000000000000
71
HYDROGEN 1.422970856939 0.952820868476 -0.000000000000
72
HYDROGEN -1.422970856939 0.952820868476 -0.000000000000
37
75
-SYMMETRY INFORMATION:
87
125
-Unique atoms in the canonical coordinate system (a.u.):
89
127
------------ ----------------- ----------------- -----------------
90
OXYGEN 0.000000000000 0.000000000000 -0.120072753754
91
HYDROGEN 0.000000000000 1.422970856939 0.952820868490
128
OXYGEN 0.000000000000 0.000000000000 -0.120072753768
129
HYDROGEN -0.000000000000 1.422970856939 0.952820868476
94
132
-Geometry in the canonical coordinate system (a.u.):
96
134
------------ ----------------- ----------------- -----------------
97
OXYGEN 0.000000000000 0.000000000000 -0.120072753754
98
HYDROGEN 0.000000000000 1.422970856939 0.952820868490
99
HYDROGEN 0.000000000000 -1.422970856939 0.952820868490
135
OXYGEN 0.000000000000 0.000000000000 -0.120072753768
136
HYDROGEN -0.000000000000 1.422970856939 0.952820868476
137
HYDROGEN -0.000000000000 -1.422970856939 0.952820868476
102
140
-Geometry in the canonical coordinate system (Angstrom):
104
142
------------ ----------------- ----------------- -----------------
105
OXYGEN 0.000000000000 0.000000000000 -0.063539769512
106
HYDROGEN 0.000000000000 0.753003803482 0.504211125977
107
HYDROGEN 0.000000000000 -0.753003803482 0.504211125977
143
OXYGEN 0.000000000000 0.000000000000 -0.063539769519
144
HYDROGEN -0.000000000000 0.753003803482 0.504211125970
145
HYDROGEN -0.000000000000 -0.753003803482 0.504211125970
110
148
-Geometry in the reference coordinate system (a.u.):
112
150
------------ ----------------- ----------------- -----------------
113
OXYGEN 0.000000000000 0.000000000000 -0.120072753754
114
HYDROGEN 0.000000000000 1.422970856939 0.952820868490
115
HYDROGEN 0.000000000000 -1.422970856939 0.952820868490
151
OXYGEN 0.000000000000 0.000000000000 -0.120072753768
152
HYDROGEN -0.000000000000 1.422970856939 0.952820868476
153
HYDROGEN -0.000000000000 -1.422970856939 0.952820868476
118
156
--------------------------------------------------------------------------
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172
******************************************************************************
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176
user time = 0.04 seconds = 0.00 minutes
139
177
system time = 0.00 seconds = 0.00 minutes
140
178
total time = 0 seconds = 0.00 minutes
141
179
******************************************************************************
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183
--------------------------------------------
146
184
CINTS: An integrals program written in C
169
207
Wrote 13617 two-electron integrals to IWL file 33
171
209
******************************************************************************
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user time = 0.08 seconds = 0.00 minutes
213
user time = 0.02 seconds = 0.00 minutes
176
214
system time = 0.00 seconds = 0.00 minutes
177
215
total time = 1 seconds = 0.02 minutes
178
216
******************************************************************************
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221
------------------------------------------
201
239
nuclear repulsion energy 9.3294555420901
202
240
first run, so defaulting to core-hamiltonian guess
204
242
level shift = 0.100000
244
level shifting will stop after 10 cycles
205
245
diis scale factor = 1.000000
206
246
iterations before extrapolation = 0
207
247
6 error matrices will be kept
209
249
keeping integrals in 114320 bytes of core
211
The lowest eigenvalue of the overlap matrix was 2.228303e-02
251
The lowest eigenvalue of the overlap matrix was 2.143212e-02
213
253
Using core guess to determine occupations
223
263
iter total energy delta E delta P diiser
224
264
1 -68.2404187674 7.756987e+01 0.000000e+00 0.000000e+00
225
2 -71.3491093419 3.108691e+00 1.221368e-01 1.193652e+00
226
3 -75.8522208728 4.503112e+00 1.134429e-01 8.579907e-01
227
4 -76.0117357945 1.595149e-01 3.480000e-03 2.178019e-01
228
5 -76.0234215132 1.168572e-02 1.304079e-03 5.490365e-02
229
6 -76.0235932102 1.716970e-04 1.468539e-04 1.098714e-02
230
7 -76.0236145476 2.133738e-05 7.249877e-05 3.770031e-03
231
8 -76.0236149991 4.515247e-07 1.146860e-05 2.562759e-04
232
9 -76.0236150181 1.899522e-08 3.290433e-06 6.090118e-05
233
10 -76.0236150193 1.147868e-09 9.265917e-07 1.158733e-05
234
11 -76.0236150193 2.411582e-11 1.032909e-07 1.789992e-06
235
12 -76.0236150193 2.088996e-12 4.001988e-08 4.763080e-07
236
13 -76.0236150193 -1.421085e-14 2.272365e-09 3.708586e-08
237
14 -76.0236150193 0.000000e+00 5.634913e-10 1.076085e-08
238
15 -76.0236150193 1.421085e-14 9.437598e-11 4.229861e-09
265
2 -71.3491093419 3.108691e+00 1.523894e-01 1.193652e+00
266
3 -75.8522208728 4.503112e+00 1.450925e-01 8.579907e-01
267
4 -76.0117357945 1.595149e-01 3.758287e-03 2.178019e-01
268
5 -76.0234215132 1.168572e-02 1.422520e-03 5.490365e-02
269
6 -76.0235932102 1.716970e-04 1.566328e-04 1.098714e-02
270
7 -76.0236145476 2.133738e-05 7.509670e-05 3.770031e-03
271
8 -76.0236149991 4.515247e-07 1.281085e-05 2.562759e-04
272
9 -76.0236150181 1.899527e-08 3.994850e-06 6.090118e-05
273
10 -76.0236150193 1.147782e-09 1.127717e-06 1.158733e-05
274
11 -76.0236150193 2.417266e-11 1.298071e-07 1.789992e-06
275
12 -76.0236150193 2.088996e-12 4.991325e-08 4.763080e-07
276
13 -76.0236150193 -4.263256e-14 2.532138e-09 3.708586e-08
277
14 -76.0236150193 0.000000e+00 6.818264e-10 1.076085e-08
278
15 -76.0236150193 5.684342e-14 9.858624e-11 4.229863e-09
240
280
Orbital energies (a.u.):
254
294
7B2 3.945219 12A1 4.128460
257
SCF total energy = -76.023615019311
297
* SCF total energy = -76.023615019311
258
298
kinetic energy = 75.864589309181
259
299
nuc. attr. energy = -199.203693739112
260
300
elec. rep. energy = 47.315489410620
262
302
virial theorem = 1.997908206416
263
303
wavefunction norm = 1.000000000000
264
304
******************************************************************************
265
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308
user time = 0.01 seconds = 0.00 minutes
269
system time = 0.01 seconds = 0.00 minutes
309
system time = 0.00 seconds = 0.00 minutes
270
310
total time = 0 seconds = 0.00 minutes
272
312
******* OPTKING: --disp_nosymm
274
Cartesian geometry and possibly gradient in a.u. with masses
314
Cartesian geometry in a.u. with masses
275
315
8.0 15.99491462 0.0000000000 0.0000000000 -0.1200727538
276
1.0 1.00782503 0.0000000000 1.4229708569 0.9528208685
277
1.0 1.00782503 0.0000000000 -1.4229708569 0.9528208685
316
1.0 1.00782503 -0.0000000000 1.4229708569 0.9528208685
317
1.0 1.00782503 -0.0000000000 -1.4229708569 0.9528208685
279
319
Generating simple internals
317
357
Displaced geometry 1 in a.u.
319
8.0 0.0000000000 0.0000000000 -0.1204958824
320
1.0 0.0000000000 1.4284698245 0.9561785482
321
1.0 0.0000000000 -1.4284698245 0.9561785482
359
8.0 0.0000000000 0.0000000000 -0.1204958825
360
1.0 -0.0000000000 1.4284698245 0.9561785482
361
1.0 -0.0000000000 -1.4284698245 0.9561785482
323
363
Back-transformation to cartesian coordinates...
324
364
Iter RMS Delta(dx) RMS Delta(dq)
330
370
Displaced geometry 2 in a.u.
332
8.0 0.0000000000 -0.0000000000 -0.1196494276
333
1.0 0.0000000000 1.4174731605 0.9494616216
334
1.0 0.0000000000 -1.4174731605 0.9494616216
372
8.0 0.0000000000 0.0000000000 -0.1196494276
373
1.0 -0.0000000000 1.4174731605 0.9494616216
374
1.0 -0.0000000000 -1.4174731605 0.9494616216
336
376
Back-transformation to cartesian coordinates...
337
377
Iter RMS Delta(dx) RMS Delta(dq)
343
383
Displaced geometry 3 in a.u.
345
8.0 0.0000000000 -0.0000000000 -0.1204991200
346
1.0 0.0000000000 1.4206372205 0.9562042391
347
1.0 0.0000000000 -1.4206372205 0.9562042391
385
8.0 0.0000000000 0.0000000000 -0.1204991200
386
1.0 -0.0000000000 1.4206372205 0.9562042391
387
1.0 -0.0000000000 -1.4206372205 0.9562042391
349
389
Back-transformation to cartesian coordinates...
350
390
Iter RMS Delta(dx) RMS Delta(dq)
356
396
Displaced geometry 4 in a.u.
358
398
8.0 0.0000000000 0.0000000000 -0.1196458346
359
1.0 0.0000000000 1.4252943287 0.9494331099
360
1.0 0.0000000000 -1.4252943287 0.9494331099
399
1.0 -0.0000000000 1.4252943287 0.9494331099
400
1.0 -0.0000000000 -1.4252943287 0.9494331099
362
402
Back-transformation to cartesian coordinates...
363
403
Iter RMS Delta(dx) RMS Delta(dq)
369
409
Displaced geometry 5 in a.u.
371
411
8.0 0.0000000000 0.0006222777 -0.1200726256
372
1.0 0.0000000000 1.4180336716 0.9490966855
373
1.0 0.0000000000 -1.4279096705 0.9565430175
412
1.0 -0.0000000000 1.4180336716 0.9490966855
413
1.0 -0.0000000000 -1.4279096705 0.9565430175
375
415
Back-transformation to cartesian coordinates...
376
416
Iter RMS Delta(dx) RMS Delta(dq)
382
422
Displaced geometry 6 in a.u.
384
424
8.0 0.0000000000 -0.0006222777 -0.1200726256
385
1.0 0.0000000000 1.4279096705 0.9565430175
386
1.0 0.0000000000 -1.4180336716 0.9490966855
425
1.0 -0.0000000000 1.4279096705 0.9565430175
426
1.0 -0.0000000000 -1.4180336716 0.9490966855
387
427
Irrep per displacement:
402
442
1 0.0000000 0.0000000 -0.1204959
403
2 0.0000000 1.4284698 0.9561785
404
3 0.0000000 -1.4284698 0.9561785
443
2 -0.0000000 1.4284698 0.9561785
444
3 -0.0000000 -1.4284698 0.9561785
406
446
******** OPTKING execution completed ********
408
448
******************************************************************************
409
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Wed Mar 12 18:10:06 2008
413
453
-Geometry before Center-of-Mass shift (a.u.):
415
455
------------ ----------------- ----------------- -----------------
416
OXYGEN 0.000000000000 0.000000000000 -0.120495882443
417
HYDROGEN 0.000000000000 1.428469824549 0.956178548166
418
HYDROGEN 0.000000000000 -1.428469824549 0.956178548166
456
OXYGEN 0.000000000000 0.000000000000 -0.120495882457
457
HYDROGEN -0.000000000000 1.428469824549 0.956178548152
458
HYDROGEN -0.000000000000 -1.428469824549 0.956178548152
421
461
-Rotational constants (cm-1) :
425
465
-Geometry after Center-of-Mass shift and reorientation (a.u.):
427
467
------------ ----------------- ----------------- -----------------
428
OXYGEN 0.000000000000 0.000000000000 -0.120495882443
429
HYDROGEN 0.000000000000 1.428469824549 0.956178548166
430
HYDROGEN 0.000000000000 -1.428469824549 0.956178548166
468
OXYGEN 0.000000000000 -0.000000000000 -0.120495882457
469
HYDROGEN -0.000000000000 1.428469824549 0.956178548152
470
HYDROGEN -0.000000000000 -1.428469824549 0.956178548152
433
473
-SYMMETRY INFORMATION:
483
523
-Unique atoms in the canonical coordinate system (a.u.):
485
525
------------ ----------------- ----------------- -----------------
486
OXYGEN 0.000000000000 0.000000000000 -0.120495882443
487
HYDROGEN 0.000000000000 1.428469824549 0.956178548166
526
OXYGEN 0.000000000000 -0.000000000000 -0.120495882457
527
HYDROGEN -0.000000000000 1.428469824549 0.956178548152
490
530
-Geometry in the canonical coordinate system (a.u.):
492
532
------------ ----------------- ----------------- -----------------
493
OXYGEN 0.000000000000 0.000000000000 -0.120495882443
494
HYDROGEN 0.000000000000 1.428469824549 0.956178548166
495
HYDROGEN 0.000000000000 -1.428469824549 0.956178548166
533
OXYGEN 0.000000000000 -0.000000000000 -0.120495882457
534
HYDROGEN -0.000000000000 1.428469824549 0.956178548152
535
HYDROGEN -0.000000000000 -1.428469824549 0.956178548152
498
538
-Geometry in the canonical coordinate system (Angstrom):
500
540
------------ ----------------- ----------------- -----------------
501
OXYGEN 0.000000000000 0.000000000000 -0.063763679587
502
HYDROGEN 0.000000000000 0.755913732035 0.505987933671
503
HYDROGEN 0.000000000000 -0.755913732035 0.505987933671
541
OXYGEN 0.000000000000 -0.000000000000 -0.063763679595
542
HYDROGEN -0.000000000000 0.755913732035 0.505987933664
543
HYDROGEN -0.000000000000 -0.755913732035 0.505987933664
506
546
-Geometry in the reference coordinate system (a.u.):
508
548
------------ ----------------- ----------------- -----------------
509
OXYGEN 0.000000000000 0.000000000000 -0.120495882443
510
HYDROGEN 0.000000000000 1.428469824549 0.956178548166
511
HYDROGEN 0.000000000000 -1.428469824549 0.956178548166
549
OXYGEN 0.000000000000 -0.000000000000 -0.120495882457
550
HYDROGEN -0.000000000000 1.428469824549 0.956178548152
551
HYDROGEN -0.000000000000 -1.428469824549 0.956178548152
514
554
--------------------------------------------------------------------------
530
570
******************************************************************************
531
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Wed Mar 12 18:10:06 2008
534
user time = 0.08 seconds = 0.00 minutes
574
user time = 0.04 seconds = 0.00 minutes
535
575
system time = 0.00 seconds = 0.00 minutes
536
576
total time = 0 seconds = 0.00 minutes
537
577
******************************************************************************
538
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Tue Sep 14 09:50:59 2004
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579
Wed Mar 12 18:10:06 2008
541
581
--------------------------------------------
542
582
CINTS: An integrals program written in C
565
605
Wrote 13617 two-electron integrals to IWL file 33
567
607
******************************************************************************
568
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569
Tue Sep 14 09:50:59 2004
608
tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:10:06 2008
571
user time = 0.06 seconds = 0.00 minutes
572
system time = 0.02 seconds = 0.00 minutes
611
user time = 0.02 seconds = 0.00 minutes
612
system time = 0.00 seconds = 0.00 minutes
573
613
total time = 0 seconds = 0.00 minutes
574
614
******************************************************************************
575
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Tue Sep 14 09:50:59 2004
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Wed Mar 12 18:10:06 2008
579
619
------------------------------------------
597
637
nuclear repulsion energy 9.2946408028833
598
638
first run, so defaulting to core-hamiltonian guess
600
640
level shift = 0.100000
642
level shifting will stop after 10 cycles
601
643
diis scale factor = 1.000000
602
644
iterations before extrapolation = 0
603
645
6 error matrices will be kept
605
647
keeping integrals in 114320 bytes of core
607
The lowest eigenvalue of the overlap matrix was 2.240928e-02
649
The lowest eigenvalue of the overlap matrix was 2.155605e-02
610
652
Reading Occupations from checkpoint file.
619
661
iter total energy delta E delta P diiser
620
662
1 -68.2490962127 7.754374e+01 0.000000e+00 0.000000e+00
621
2 -71.3534513528 3.104355e+00 1.215559e-01 1.191501e+00
622
3 -75.8555500901 4.502099e+00 1.128274e-01 8.594263e-01
623
4 -76.0120751117 1.565250e-01 3.450162e-03 2.153285e-01
624
5 -76.0233942824 1.131917e-02 1.282414e-03 5.272955e-02
625
6 -76.0235652856 1.710033e-04 1.469474e-04 1.098896e-02
626
7 -76.0235866588 2.137314e-05 7.290548e-05 3.778465e-03
627
8 -76.0235871069 4.481204e-07 1.135781e-05 2.580198e-04
628
9 -76.0235871256 1.869863e-08 3.247748e-06 6.087591e-05
629
10 -76.0235871267 1.129607e-09 9.132015e-07 1.141430e-05
630
11 -76.0235871268 2.420109e-11 1.029917e-07 1.792622e-06
631
12 -76.0235871268 2.160050e-12 4.054810e-08 4.830415e-07
632
13 -76.0235871268 0.000000e+00 2.310693e-09 3.776182e-08
633
14 -76.0235871268 2.842171e-14 5.625535e-10 1.096685e-08
634
15 -76.0235871268 -2.842171e-14 9.593780e-11 4.305619e-09
663
2 -71.3534513528 3.104355e+00 1.516035e-01 1.191501e+00
664
3 -75.8555500901 4.502099e+00 1.442842e-01 8.594263e-01
665
4 -76.0120751117 1.565250e-01 3.730088e-03 2.153285e-01
666
5 -76.0233942824 1.131917e-02 1.400425e-03 5.272955e-02
667
6 -76.0235652856 1.710033e-04 1.566245e-04 1.098896e-02
668
7 -76.0235866588 2.137314e-05 7.547980e-05 3.778465e-03
669
8 -76.0235871069 4.481204e-07 1.269171e-05 2.580198e-04
670
9 -76.0235871256 1.869853e-08 3.944554e-06 6.087591e-05
671
10 -76.0235871267 1.129663e-09 1.111527e-06 1.141430e-05
672
11 -76.0235871268 2.420109e-11 1.294339e-07 1.792622e-06
673
12 -76.0235871268 2.160050e-12 5.057471e-08 4.830415e-07
674
13 -76.0235871268 4.263256e-14 2.576181e-09 3.776182e-08
675
14 -76.0235871268 -2.842171e-14 6.804253e-10 1.096685e-08
676
15 -76.0235871268 4.263256e-14 1.001606e-10 4.305622e-09
677
16 -76.0235871268 -8.526513e-14 1.562780e-11 2.831885e-10
636
679
Orbital energies (a.u.):
650
693
7B2 3.938909 12A1 4.125379
653
SCF total energy = -76.023587126757
654
kinetic energy = 75.850152522263
655
nuc. attr. energy = -199.127861686397
656
elec. rep. energy = 47.254122037378
657
potential energy = -151.873739649020
658
virial theorem = 1.997718673756
696
* SCF total energy = -76.023587126757
697
kinetic energy = 75.850152518540
698
nuc. attr. energy = -199.127861679689
699
elec. rep. energy = 47.254122034392
700
potential energy = -151.873739645297
701
virial theorem = 1.997718673707
659
702
wavefunction norm = 1.000000000000
660
703
******************************************************************************
661
tstop called on boromir.chem
662
Tue Sep 14 09:50:59 2004
704
tstop called on augustus.chemistry.gatech.edu
705
Wed Mar 12 18:10:06 2008
664
user time = 0.02 seconds = 0.00 minutes
665
system time = 0.01 seconds = 0.00 minutes
707
user time = 0.01 seconds = 0.00 minutes
708
system time = 0.00 seconds = 0.00 minutes
666
709
total time = 0 seconds = 0.00 minutes
667
710
******************************************************************************
668
tstart called on boromir.chem
669
Tue Sep 14 09:50:59 2004
711
tstart called on augustus.chemistry.gatech.edu
712
Wed Mar 12 18:10:06 2008
671
714
--------------------------------------------
672
715
CINTS: An integrals program written in C
699
742
-SCF forces in the reference frame (a.u.):
701
744
------ ----------------- ----------------- -----------------
702
1 0.000000000000 0.000000000000 -0.004588064134
703
2 0.000000000000 0.003474342440 0.002294032067
704
3 0.000000000000 -0.003474342440 0.002294032067
745
1 0.000000000000 0.000000000000 -0.004588064303
746
2 0.000000000000 0.003474342547 0.002294032151
747
3 0.000000000000 -0.003474342547 0.002294032151
706
749
******************************************************************************
707
tstop called on boromir.chem
708
Tue Sep 14 09:51:00 2004
750
tstop called on augustus.chemistry.gatech.edu
751
Wed Mar 12 18:10:07 2008
710
user time = 0.36 seconds = 0.01 minutes
711
system time = 0.01 seconds = 0.00 minutes
753
user time = 0.07 seconds = 0.00 minutes
754
system time = 0.00 seconds = 0.00 minutes
712
755
total time = 1 seconds = 0.02 minutes
714
757
******* OPTKING: --grad_save
716
759
Cartesian geometry and possibly gradient in a.u. with masses
717
8.0 15.99491462 0.0000000000 0.0000000000 -0.1204958824
718
1.0 1.00782503 0.0000000000 1.4284698245 0.9561785482
719
1.0 1.00782503 0.0000000000 -1.4284698245 0.9561785482
720
0.0000000000 0.0000000000 -0.0045880641
721
0.0000000000 0.0034743424 0.0022940321
722
0.0000000000 -0.0034743424 0.0022940321
760
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1204958825
761
1.0 1.00782503 -0.0000000000 1.4284698245 0.9561785482
762
1.0 1.00782503 -0.0000000000 -1.4284698245 0.9561785482
763
0.0000000000 0.0000000000 -0.0045880643
764
0.0000000000 0.0034743425 0.0022940322
765
0.0000000000 -0.0034743425 0.0022940322
724
767
Simple Internal Coordinates and Values
745
1 0.0000000 -0.0000000 -0.1196494
746
2 0.0000000 1.4174732 0.9494616
747
3 0.0000000 -1.4174732 0.9494616
788
1 0.0000000 0.0000000 -0.1196494
789
2 -0.0000000 1.4174732 0.9494616
790
3 -0.0000000 -1.4174732 0.9494616
749
792
******** OPTKING execution completed ********
751
794
******************************************************************************
752
tstart called on boromir.chem
753
Tue Sep 14 09:51:00 2004
795
tstart called on augustus.chemistry.gatech.edu
796
Wed Mar 12 18:10:07 2008
756
799
-Geometry before Center-of-Mass shift (a.u.):
758
801
------------ ----------------- ----------------- -----------------
759
OXYGEN 0.000000000000 -0.000000000000 -0.119649427574
760
HYDROGEN 0.000000000000 1.417473160499 0.949461621649
761
HYDROGEN 0.000000000000 -1.417473160499 0.949461621649
802
OXYGEN 0.000000000000 0.000000000000 -0.119649427588
803
HYDROGEN -0.000000000000 1.417473160499 0.949461621635
804
HYDROGEN -0.000000000000 -1.417473160499 0.949461621635
764
807
-Rotational constants (cm-1) :
768
811
-Geometry after Center-of-Mass shift and reorientation (a.u.):
770
813
------------ ----------------- ----------------- -----------------
771
OXYGEN 0.000000000000 0.000000000000 -0.119649427574
772
HYDROGEN 0.000000000000 1.417473160499 0.949461621649
773
HYDROGEN 0.000000000000 -1.417473160499 0.949461621649
814
OXYGEN 0.000000000000 -0.000000000000 -0.119649427588
815
HYDROGEN -0.000000000000 1.417473160499 0.949461621635
816
HYDROGEN -0.000000000000 -1.417473160499 0.949461621635
776
819
-SYMMETRY INFORMATION:
826
869
-Unique atoms in the canonical coordinate system (a.u.):
828
871
------------ ----------------- ----------------- -----------------
829
OXYGEN 0.000000000000 0.000000000000 -0.119649427574
830
HYDROGEN 0.000000000000 1.417473160499 0.949461621649
872
OXYGEN 0.000000000000 -0.000000000000 -0.119649427588
873
HYDROGEN -0.000000000000 1.417473160499 0.949461621635
833
876
-Geometry in the canonical coordinate system (a.u.):
835
878
------------ ----------------- ----------------- -----------------
836
OXYGEN 0.000000000000 0.000000000000 -0.119649427574
837
HYDROGEN 0.000000000000 1.417473160499 0.949461621649
838
HYDROGEN 0.000000000000 -1.417473160499 0.949461621649
879
OXYGEN 0.000000000000 -0.000000000000 -0.119649427588
880
HYDROGEN -0.000000000000 1.417473160499 0.949461621635
881
HYDROGEN -0.000000000000 -1.417473160499 0.949461621635
841
884
-Geometry in the canonical coordinate system (Angstrom):
843
886
------------ ----------------- ----------------- -----------------
844
OXYGEN 0.000000000000 0.000000000000 -0.063315754928
845
HYDROGEN 0.000000000000 0.750094547604 0.502433488975
846
HYDROGEN 0.000000000000 -0.750094547604 0.502433488975
887
OXYGEN 0.000000000000 -0.000000000000 -0.063315754935
888
HYDROGEN -0.000000000000 0.750094547604 0.502433488968
889
HYDROGEN -0.000000000000 -0.750094547604 0.502433488968
849
892
-Geometry in the reference coordinate system (a.u.):
851
894
------------ ----------------- ----------------- -----------------
852
OXYGEN 0.000000000000 0.000000000000 -0.119649427574
853
HYDROGEN 0.000000000000 1.417473160499 0.949461621649
854
HYDROGEN 0.000000000000 -1.417473160499 0.949461621649
895
OXYGEN 0.000000000000 -0.000000000000 -0.119649427588
896
HYDROGEN -0.000000000000 1.417473160499 0.949461621635
897
HYDROGEN -0.000000000000 -1.417473160499 0.949461621635
857
900
--------------------------------------------------------------------------
873
916
******************************************************************************
874
tstop called on boromir.chem
875
Tue Sep 14 09:51:00 2004
917
tstop called on augustus.chemistry.gatech.edu
918
Wed Mar 12 18:10:07 2008
877
user time = 0.07 seconds = 0.00 minutes
920
user time = 0.03 seconds = 0.00 minutes
878
921
system time = 0.01 seconds = 0.00 minutes
879
922
total time = 0 seconds = 0.00 minutes
880
923
******************************************************************************
881
tstart called on boromir.chem
882
Tue Sep 14 09:51:00 2004
924
tstart called on augustus.chemistry.gatech.edu
925
Wed Mar 12 18:10:07 2008
884
927
--------------------------------------------
885
928
CINTS: An integrals program written in C
908
951
Wrote 13617 two-electron integrals to IWL file 33
910
953
******************************************************************************
911
tstop called on boromir.chem
912
Tue Sep 14 09:51:00 2004
954
tstop called on augustus.chemistry.gatech.edu
955
Wed Mar 12 18:10:07 2008
914
user time = 0.07 seconds = 0.00 minutes
957
user time = 0.02 seconds = 0.00 minutes
915
958
system time = 0.00 seconds = 0.00 minutes
916
959
total time = 0 seconds = 0.00 minutes
917
960
******************************************************************************
918
tstart called on boromir.chem
919
Tue Sep 14 09:51:00 2004
961
tstart called on augustus.chemistry.gatech.edu
962
Wed Mar 12 18:10:07 2008
922
965
------------------------------------------
943
986
energy from old vector: -76.02358713
945
988
level shift = 0.100000
990
level shifting will stop after 10 cycles
946
991
diis scale factor = 1.000000
947
992
iterations before extrapolation = 0
948
993
6 error matrices will be kept
950
995
keeping integrals in 114320 bytes of core
952
The lowest eigenvalue of the overlap matrix was 2.215688e-02
997
The lowest eigenvalue of the overlap matrix was 2.130831e-02
955
1000
Reading Occupations from checkpoint file.
964
1009
iter total energy delta E delta P diiser
965
1010
1 -76.0235533299 8.538809e+01 0.000000e+00 0.000000e+00
966
2 -76.0235833620 3.003207e-05 8.318895e-05 2.043440e-03
967
3 -76.0235860675 2.705519e-06 2.776054e-05 1.001367e-03
968
4 -76.0235866189 5.513356e-07 1.138580e-05 3.242219e-04
969
5 -76.0235866629 4.406928e-08 4.499492e-06 8.511624e-05
970
6 -76.0235866658 2.912870e-09 1.462747e-06 2.057339e-05
971
7 -76.0235866659 8.803624e-11 2.510638e-07 3.162547e-06
972
8 -76.0235866659 1.591616e-12 2.236345e-08 3.989414e-07
973
9 -76.0235866659 7.105427e-14 5.026765e-09 8.904516e-08
974
10 -76.0235866659 -4.263256e-14 7.868534e-10 9.611651e-09
975
11 -76.0235866659 0.000000e+00 7.695885e-11 2.966241e-09
1011
2 -76.0235833620 3.003207e-05 1.069878e-04 2.043440e-03
1012
3 -76.0235860675 2.705519e-06 2.979722e-05 1.001367e-03
1013
4 -76.0235866189 5.513356e-07 1.434155e-05 3.242219e-04
1014
5 -76.0235866629 4.406921e-08 5.552967e-06 8.511624e-05
1015
6 -76.0235866658 2.912927e-09 1.787878e-06 2.057339e-05
1016
7 -76.0235866659 8.802203e-11 2.981845e-07 3.162546e-06
1017
8 -76.0235866659 1.634248e-12 2.665500e-08 3.989414e-07
1018
9 -76.0235866659 2.842171e-14 6.177212e-09 8.904517e-08
1019
10 -76.0235866659 0.000000e+00 9.951249e-10 9.611649e-09
1020
11 -76.0235866659 5.684342e-14 8.504690e-11 2.966240e-09
977
1022
Correcting phases of orbitals.
993
1038
7B2 3.951720 12A1 4.131688
996
SCF total energy = -76.023586665932
1041
* SCF total energy = -76.023586665932
997
1042
kinetic energy = 75.879205201533
998
1043
nuc. attr. energy = -199.280054910610
999
1044
elec. rep. energy = 47.377263043146
1001
1046
virial theorem = 1.998100833298
1002
1047
wavefunction norm = 1.000000000000
1003
1048
******************************************************************************
1004
tstop called on boromir.chem
1005
Tue Sep 14 09:51:00 2004
1049
tstop called on augustus.chemistry.gatech.edu
1050
Wed Mar 12 18:10:07 2008
1007
user time = 0.03 seconds = 0.00 minutes
1052
user time = 0.01 seconds = 0.00 minutes
1008
1053
system time = 0.00 seconds = 0.00 minutes
1009
1054
total time = 0 seconds = 0.00 minutes
1010
1055
******************************************************************************
1011
tstart called on boromir.chem
1012
Tue Sep 14 09:51:00 2004
1056
tstart called on augustus.chemistry.gatech.edu
1057
Wed Mar 12 18:10:07 2008
1014
1059
--------------------------------------------
1015
1060
CINTS: An integrals program written in C
1047
1092
3 0.000000000000 0.003558828254 -0.002354102371
1049
1094
******************************************************************************
1050
tstop called on boromir.chem
1051
Tue Sep 14 09:51:01 2004
1095
tstop called on augustus.chemistry.gatech.edu
1096
Wed Mar 12 18:10:07 2008
1053
user time = 0.34 seconds = 0.01 minutes
1054
system time = 0.01 seconds = 0.00 minutes
1055
total time = 1 seconds = 0.02 minutes
1098
user time = 0.07 seconds = 0.00 minutes
1099
system time = 0.00 seconds = 0.00 minutes
1100
total time = 0 seconds = 0.00 minutes
1057
1102
******* OPTKING: --grad_save
1059
1104
Cartesian geometry and possibly gradient in a.u. with masses
1060
8.0 15.99491462 0.0000000000 0.0000000000 -0.1196494276
1061
1.0 1.00782503 0.0000000000 1.4174731605 0.9494616216
1062
1.0 1.00782503 0.0000000000 -1.4174731605 0.9494616216
1105
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1196494276
1106
1.0 1.00782503 -0.0000000000 1.4174731605 0.9494616216
1107
1.0 1.00782503 -0.0000000000 -1.4174731605 0.9494616216
1063
1108
0.0000000000 0.0000000000 0.0047082047
1064
1109
0.0000000000 -0.0035588283 -0.0023541024
1065
1110
0.0000000000 0.0035588283 -0.0023541024
1088
1 0.0000000 -0.0000000 -0.1204991
1089
2 0.0000000 1.4206372 0.9562042
1090
3 0.0000000 -1.4206372 0.9562042
1133
1 0.0000000 0.0000000 -0.1204991
1134
2 -0.0000000 1.4206372 0.9562042
1135
3 -0.0000000 -1.4206372 0.9562042
1092
1137
******** OPTKING execution completed ********
1094
1139
******************************************************************************
1095
tstart called on boromir.chem
1096
Tue Sep 14 09:51:01 2004
1140
tstart called on augustus.chemistry.gatech.edu
1141
Wed Mar 12 18:10:07 2008
1099
1144
-Geometry before Center-of-Mass shift (a.u.):
1101
1146
------------ ----------------- ----------------- -----------------
1102
OXYGEN 0.000000000000 -0.000000000000 -0.120499119964
1103
HYDROGEN 0.000000000000 1.420637220467 0.956204239070
1104
HYDROGEN 0.000000000000 -1.420637220467 0.956204239070
1147
OXYGEN 0.000000000000 0.000000000000 -0.120499119978
1148
HYDROGEN -0.000000000000 1.420637220467 0.956204239056
1149
HYDROGEN -0.000000000000 -1.420637220467 0.956204239056
1107
1152
-Rotational constants (cm-1) :
1111
1156
-Geometry after Center-of-Mass shift and reorientation (a.u.):
1113
1158
------------ ----------------- ----------------- -----------------
1114
OXYGEN 0.000000000000 -0.000000000000 -0.120499119964
1115
HYDROGEN 0.000000000000 1.420637220467 0.956204239070
1116
HYDROGEN 0.000000000000 -1.420637220467 0.956204239070
1159
OXYGEN 0.000000000000 -0.000000000000 -0.120499119978
1160
HYDROGEN -0.000000000000 1.420637220467 0.956204239056
1161
HYDROGEN -0.000000000000 -1.420637220467 0.956204239056
1119
1164
-SYMMETRY INFORMATION:
1169
1214
-Unique atoms in the canonical coordinate system (a.u.):
1171
1216
------------ ----------------- ----------------- -----------------
1172
OXYGEN 0.000000000000 -0.000000000000 -0.120499119964
1173
HYDROGEN 0.000000000000 1.420637220467 0.956204239070
1217
OXYGEN 0.000000000000 -0.000000000000 -0.120499119978
1218
HYDROGEN -0.000000000000 1.420637220467 0.956204239056
1176
1221
-Geometry in the canonical coordinate system (a.u.):
1178
1223
------------ ----------------- ----------------- -----------------
1179
OXYGEN 0.000000000000 -0.000000000000 -0.120499119964
1180
HYDROGEN 0.000000000000 1.420637220467 0.956204239070
1181
HYDROGEN 0.000000000000 -1.420637220467 0.956204239070
1224
OXYGEN 0.000000000000 -0.000000000000 -0.120499119978
1225
HYDROGEN -0.000000000000 1.420637220467 0.956204239056
1226
HYDROGEN -0.000000000000 -1.420637220467 0.956204239056
1184
1229
-Geometry in the canonical coordinate system (Angstrom):
1186
1231
------------ ----------------- ----------------- -----------------
1187
OXYGEN 0.000000000000 -0.000000000000 -0.063765392810
1188
HYDROGEN 0.000000000000 0.751768896154 0.506001528713
1189
HYDROGEN 0.000000000000 -0.751768896154 0.506001528713
1232
OXYGEN 0.000000000000 -0.000000000000 -0.063765392817
1233
HYDROGEN -0.000000000000 0.751768896154 0.506001528706
1234
HYDROGEN -0.000000000000 -0.751768896154 0.506001528706
1192
1237
-Geometry in the reference coordinate system (a.u.):
1194
1239
------------ ----------------- ----------------- -----------------
1195
OXYGEN 0.000000000000 -0.000000000000 -0.120499119964
1196
HYDROGEN 0.000000000000 1.420637220467 0.956204239070
1197
HYDROGEN 0.000000000000 -1.420637220467 0.956204239070
1240
OXYGEN 0.000000000000 -0.000000000000 -0.120499119978
1241
HYDROGEN -0.000000000000 1.420637220467 0.956204239056
1242
HYDROGEN -0.000000000000 -1.420637220467 0.956204239056
1200
1245
--------------------------------------------------------------------------
1216
1261
******************************************************************************
1217
tstop called on boromir.chem
1218
Tue Sep 14 09:51:01 2004
1262
tstop called on augustus.chemistry.gatech.edu
1263
Wed Mar 12 18:10:07 2008
1220
user time = 0.07 seconds = 0.00 minutes
1221
system time = 0.02 seconds = 0.00 minutes
1265
user time = 0.03 seconds = 0.00 minutes
1266
system time = 0.01 seconds = 0.00 minutes
1222
1267
total time = 0 seconds = 0.00 minutes
1223
1268
******************************************************************************
1224
tstart called on boromir.chem
1225
Tue Sep 14 09:51:01 2004
1269
tstart called on augustus.chemistry.gatech.edu
1270
Wed Mar 12 18:10:07 2008
1227
1272
--------------------------------------------
1228
1273
CINTS: An integrals program written in C
1251
1296
Wrote 13617 two-electron integrals to IWL file 33
1253
1298
******************************************************************************
1254
tstop called on boromir.chem
1255
Tue Sep 14 09:51:01 2004
1299
tstop called on augustus.chemistry.gatech.edu
1300
Wed Mar 12 18:10:07 2008
1257
user time = 0.07 seconds = 0.00 minutes
1302
user time = 0.02 seconds = 0.00 minutes
1258
1303
system time = 0.00 seconds = 0.00 minutes
1259
1304
total time = 0 seconds = 0.00 minutes
1260
1305
******************************************************************************
1261
tstart called on boromir.chem
1262
Tue Sep 14 09:51:01 2004
1306
tstart called on augustus.chemistry.gatech.edu
1307
Wed Mar 12 18:10:07 2008
1265
1310
------------------------------------------
1286
1331
energy from old vector: -76.02358667
1288
1333
level shift = 0.100000
1335
level shifting will stop after 10 cycles
1289
1336
diis scale factor = 1.000000
1290
1337
iterations before extrapolation = 0
1291
1338
6 error matrices will be kept
1293
1340
keeping integrals in 114320 bytes of core
1295
The lowest eigenvalue of the overlap matrix was 2.228465e-02
1342
The lowest eigenvalue of the overlap matrix was 2.143354e-02
1298
1345
Reading Occupations from checkpoint file.
1307
1354
iter total energy delta E delta P diiser
1308
1355
1 -76.0236016575 8.535144e+01 0.000000e+00 0.000000e+00
1309
2 -76.0236116092 9.951697e-06 5.110264e-05 1.243363e-03
1310
3 -76.0236125854 9.762437e-07 1.668704e-05 5.733018e-04
1311
4 -76.0236127905 2.050987e-07 7.322501e-06 1.937369e-04
1312
5 -76.0236128065 1.595532e-08 2.783124e-06 4.973773e-05
1313
6 -76.0236128074 9.131469e-10 8.086105e-07 1.140751e-05
1314
7 -76.0236128074 3.183231e-11 1.506134e-07 1.663987e-06
1315
8 -76.0236128074 6.110668e-13 1.334372e-08 2.428503e-07
1316
9 -76.0236128074 1.421085e-14 3.041699e-09 5.631859e-08
1317
10 -76.0236128074 5.684342e-14 5.030038e-10 5.953621e-09
1318
11 -76.0236128074 -5.684342e-14 5.501674e-11 2.382732e-09
1356
2 -76.0236116092 9.951697e-06 6.555754e-05 1.243363e-03
1357
3 -76.0236125854 9.762438e-07 1.810419e-05 5.733018e-04
1358
4 -76.0236127905 2.050988e-07 9.217567e-06 1.937369e-04
1359
5 -76.0236128065 1.595534e-08 3.427397e-06 4.973773e-05
1360
6 -76.0236128074 9.131327e-10 9.886150e-07 1.140751e-05
1361
7 -76.0236128074 3.183231e-11 1.799303e-07 1.663987e-06
1362
8 -76.0236128074 5.684342e-13 1.586026e-08 2.428503e-07
1363
9 -76.0236128074 5.684342e-14 3.737492e-09 5.631859e-08
1364
10 -76.0236128074 1.421085e-14 6.344310e-10 5.953620e-09
1365
11 -76.0236128074 -5.684342e-14 5.915950e-11 2.382730e-09
1320
1367
Correcting phases of orbitals.
1336
1383
7B2 3.945902 12A1 4.126620
1339
SCF total energy = -76.023612807433
1386
* SCF total energy = -76.023612807433
1340
1387
kinetic energy = 75.864146027984
1341
1388
nuc. attr. energy = -199.199372914467
1342
1389
elec. rep. energy = 47.311614079051
1344
1391
virial theorem = 1.997902404614
1345
1392
wavefunction norm = 1.000000000000
1346
1393
******************************************************************************
1347
tstop called on boromir.chem
1348
Tue Sep 14 09:51:01 2004
1394
tstop called on augustus.chemistry.gatech.edu
1395
Wed Mar 12 18:10:08 2008
1350
user time = 0.02 seconds = 0.00 minutes
1351
system time = 0.01 seconds = 0.00 minutes
1352
total time = 0 seconds = 0.00 minutes
1397
user time = 0.01 seconds = 0.00 minutes
1398
system time = 0.00 seconds = 0.00 minutes
1399
total time = 1 seconds = 0.02 minutes
1353
1400
******************************************************************************
1354
tstart called on boromir.chem
1355
Tue Sep 14 09:51:01 2004
1401
tstart called on augustus.chemistry.gatech.edu
1402
Wed Mar 12 18:10:08 2008
1357
1404
--------------------------------------------
1358
1405
CINTS: An integrals program written in C
1387
1434
------ ----------------- ----------------- -----------------
1388
1435
1 0.000000000000 0.000000000000 -0.000920907861
1389
2 0.000000000000 -0.000196845570 0.000460453930
1436
2 -0.000000000000 -0.000196845570 0.000460453930
1390
1437
3 0.000000000000 0.000196845570 0.000460453930
1392
1439
******************************************************************************
1393
tstop called on boromir.chem
1394
Tue Sep 14 09:51:01 2004
1440
tstop called on augustus.chemistry.gatech.edu
1441
Wed Mar 12 18:10:08 2008
1396
user time = 0.36 seconds = 0.01 minutes
1397
system time = 0.01 seconds = 0.00 minutes
1443
user time = 0.07 seconds = 0.00 minutes
1444
system time = 0.00 seconds = 0.00 minutes
1398
1445
total time = 0 seconds = 0.00 minutes
1400
1447
******* OPTKING: --grad_save
1402
1449
Cartesian geometry and possibly gradient in a.u. with masses
1403
1450
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1204991200
1404
1.0 1.00782503 0.0000000000 1.4206372205 0.9562042391
1405
1.0 1.00782503 0.0000000000 -1.4206372205 0.9562042391
1451
1.0 1.00782503 -0.0000000000 1.4206372205 0.9562042391
1452
1.0 1.00782503 -0.0000000000 -1.4206372205 0.9562042391
1406
1453
0.0000000000 0.0000000000 -0.0009209079
1407
0.0000000000 -0.0001968456 0.0004604539
1454
-0.0000000000 -0.0001968456 0.0004604539
1408
1455
0.0000000000 0.0001968456 0.0004604539
1410
1457
Simple Internal Coordinates and Values
1431
1478
1 0.0000000 0.0000000 -0.1196458
1432
2 0.0000000 1.4252943 0.9494331
1433
3 0.0000000 -1.4252943 0.9494331
1479
2 -0.0000000 1.4252943 0.9494331
1480
3 -0.0000000 -1.4252943 0.9494331
1435
1482
******** OPTKING execution completed ********
1437
1484
******************************************************************************
1438
tstart called on boromir.chem
1439
Tue Sep 14 09:51:02 2004
1485
tstart called on augustus.chemistry.gatech.edu
1486
Wed Mar 12 18:10:08 2008
1442
1489
-Geometry before Center-of-Mass shift (a.u.):
1444
1491
------------ ----------------- ----------------- -----------------
1445
OXYGEN 0.000000000000 0.000000000000 -0.119645834581
1446
HYDROGEN 0.000000000000 1.425294328679 0.949433109945
1447
HYDROGEN 0.000000000000 -1.425294328679 0.949433109945
1492
OXYGEN 0.000000000000 0.000000000000 -0.119645834595
1493
HYDROGEN -0.000000000000 1.425294328679 0.949433109931
1494
HYDROGEN -0.000000000000 -1.425294328679 0.949433109931
1450
1497
-Rotational constants (cm-1) :
1454
1501
-Geometry after Center-of-Mass shift and reorientation (a.u.):
1456
1503
------------ ----------------- ----------------- -----------------
1457
OXYGEN 0.000000000000 0.000000000000 -0.119645834581
1458
HYDROGEN 0.000000000000 1.425294328679 0.949433109945
1459
HYDROGEN 0.000000000000 -1.425294328679 0.949433109945
1504
OXYGEN 0.000000000000 -0.000000000000 -0.119645834595
1505
HYDROGEN -0.000000000000 1.425294328679 0.949433109931
1506
HYDROGEN -0.000000000000 -1.425294328679 0.949433109931
1462
1509
-SYMMETRY INFORMATION:
1512
1559
-Unique atoms in the canonical coordinate system (a.u.):
1514
1561
------------ ----------------- ----------------- -----------------
1515
OXYGEN 0.000000000000 0.000000000000 -0.119645834581
1516
HYDROGEN 0.000000000000 1.425294328679 0.949433109945
1562
OXYGEN 0.000000000000 -0.000000000000 -0.119645834595
1563
HYDROGEN -0.000000000000 1.425294328679 0.949433109931
1519
1566
-Geometry in the canonical coordinate system (a.u.):
1521
1568
------------ ----------------- ----------------- -----------------
1522
OXYGEN 0.000000000000 0.000000000000 -0.119645834581
1523
HYDROGEN 0.000000000000 1.425294328679 0.949433109945
1524
HYDROGEN 0.000000000000 -1.425294328679 0.949433109945
1569
OXYGEN 0.000000000000 -0.000000000000 -0.119645834595
1570
HYDROGEN -0.000000000000 1.425294328679 0.949433109931
1571
HYDROGEN -0.000000000000 -1.425294328679 0.949433109931
1527
1574
-Geometry in the canonical coordinate system (Angstrom):
1529
1576
------------ ----------------- ----------------- -----------------
1530
OXYGEN 0.000000000000 0.000000000000 -0.063313853598
1531
HYDROGEN 0.000000000000 0.754233331866 0.502418401230
1532
HYDROGEN 0.000000000000 -0.754233331866 0.502418401230
1577
OXYGEN 0.000000000000 -0.000000000000 -0.063313853605
1578
HYDROGEN -0.000000000000 0.754233331866 0.502418401223
1579
HYDROGEN -0.000000000000 -0.754233331866 0.502418401223
1535
1582
-Geometry in the reference coordinate system (a.u.):
1537
1584
------------ ----------------- ----------------- -----------------
1538
OXYGEN 0.000000000000 0.000000000000 -0.119645834581
1539
HYDROGEN 0.000000000000 1.425294328679 0.949433109945
1540
HYDROGEN 0.000000000000 -1.425294328679 0.949433109945
1585
OXYGEN 0.000000000000 -0.000000000000 -0.119645834595
1586
HYDROGEN -0.000000000000 1.425294328679 0.949433109931
1587
HYDROGEN -0.000000000000 -1.425294328679 0.949433109931
1543
1590
--------------------------------------------------------------------------
1559
1606
******************************************************************************
1560
tstop called on boromir.chem
1561
Tue Sep 14 09:51:02 2004
1607
tstop called on augustus.chemistry.gatech.edu
1608
Wed Mar 12 18:10:08 2008
1563
user time = 0.08 seconds = 0.00 minutes
1564
system time = 0.00 seconds = 0.00 minutes
1610
user time = 0.03 seconds = 0.00 minutes
1611
system time = 0.01 seconds = 0.00 minutes
1565
1612
total time = 0 seconds = 0.00 minutes
1566
1613
******************************************************************************
1567
tstart called on boromir.chem
1568
Tue Sep 14 09:51:02 2004
1614
tstart called on augustus.chemistry.gatech.edu
1615
Wed Mar 12 18:10:08 2008
1570
1617
--------------------------------------------
1571
1618
CINTS: An integrals program written in C
1594
1641
Wrote 13617 two-electron integrals to IWL file 33
1596
1643
******************************************************************************
1597
tstop called on boromir.chem
1598
Tue Sep 14 09:51:02 2004
1644
tstop called on augustus.chemistry.gatech.edu
1645
Wed Mar 12 18:10:08 2008
1600
user time = 0.07 seconds = 0.00 minutes
1601
system time = 0.01 seconds = 0.00 minutes
1647
user time = 0.02 seconds = 0.00 minutes
1648
system time = 0.00 seconds = 0.00 minutes
1602
1649
total time = 0 seconds = 0.00 minutes
1603
1650
******************************************************************************
1604
tstart called on boromir.chem
1605
Tue Sep 14 09:51:02 2004
1651
tstart called on augustus.chemistry.gatech.edu
1652
Wed Mar 12 18:10:08 2008
1608
1655
------------------------------------------
1629
1676
energy from old vector: -76.02361281
1631
1678
level shift = 0.100000
1680
level shifting will stop after 10 cycles
1632
1681
diis scale factor = 1.000000
1633
1682
iterations before extrapolation = 0
1634
1683
6 error matrices will be kept
1636
1685
keeping integrals in 114320 bytes of core
1638
The lowest eigenvalue of the overlap matrix was 2.228150e-02
1687
The lowest eigenvalue of the overlap matrix was 2.143078e-02
1641
1690
Reading Occupations from checkpoint file.
1650
1699
iter total energy delta E delta P diiser
1651
1700
1 -76.0236088704 8.535469e+01 0.000000e+00 0.000000e+00
1652
2 -76.0236125506 3.680146e-06 3.561794e-05 8.121030e-04
1653
3 -76.0236127877 2.371669e-07 9.371839e-06 2.465577e-04
1654
4 -76.0236128105 2.272219e-08 2.325277e-06 6.743204e-05
1655
5 -76.0236128136 3.169333e-09 1.203618e-06 2.479929e-05
1656
6 -76.0236128138 1.411138e-10 3.311818e-07 4.455567e-06
1657
7 -76.0236128138 2.870593e-12 4.185223e-08 4.760650e-07
1658
8 -76.0236128138 1.136868e-13 6.798031e-09 1.254356e-07
1659
9 -76.0236128138 5.684342e-14 1.233226e-09 2.224622e-08
1660
10 -76.0236128138 -1.421085e-14 2.236926e-10 3.773555e-09
1661
11 -76.0236128138 2.842171e-14 3.439527e-11 1.429879e-09
1701
2 -76.0236125506 3.680146e-06 4.474660e-05 8.121030e-04
1702
3 -76.0236127877 2.371670e-07 1.122875e-05 2.465577e-04
1703
4 -76.0236128105 2.272222e-08 2.810680e-06 6.743204e-05
1704
5 -76.0236128136 3.169291e-09 1.456370e-06 2.479929e-05
1705
6 -76.0236128138 1.411422e-10 4.082660e-07 4.455567e-06
1706
7 -76.0236128138 2.870593e-12 5.031389e-08 4.760650e-07
1707
8 -76.0236128138 1.421085e-13 8.083139e-09 1.254356e-07
1708
9 -76.0236128138 1.421085e-14 1.503330e-09 2.224622e-08
1709
10 -76.0236128138 -1.421085e-14 2.755438e-10 3.773555e-09
1710
11 -76.0236128138 2.842171e-14 3.681007e-11 1.429879e-09
1663
1712
Correcting phases of orbitals.
1679
1728
7B2 3.944533 12A1 4.130336
1682
SCF total energy = -76.023612813779
1731
* SCF total energy = -76.023612813779
1683
1732
kinetic energy = 75.865032576821
1684
1733
nuc. attr. energy = -199.208020792337
1685
1734
elec. rep. energy = 47.319375401737
1687
1736
virial theorem = 1.997914066024
1688
1737
wavefunction norm = 1.000000000000
1689
1738
******************************************************************************
1690
tstop called on boromir.chem
1691
Tue Sep 14 09:51:02 2004
1739
tstop called on augustus.chemistry.gatech.edu
1740
Wed Mar 12 18:10:08 2008
1693
1742
user time = 0.01 seconds = 0.00 minutes
1694
system time = 0.02 seconds = 0.00 minutes
1743
system time = 0.00 seconds = 0.00 minutes
1695
1744
total time = 0 seconds = 0.00 minutes
1696
1745
******************************************************************************
1697
tstart called on boromir.chem
1698
Tue Sep 14 09:51:02 2004
1746
tstart called on augustus.chemistry.gatech.edu
1747
Wed Mar 12 18:10:08 2008
1700
1749
--------------------------------------------
1701
1750
CINTS: An integrals program written in C
1733
1782
3 0.000000000000 -0.000192466705 -0.000460488984
1735
1784
******************************************************************************
1736
tstop called on boromir.chem
1737
Tue Sep 14 09:51:02 2004
1785
tstop called on augustus.chemistry.gatech.edu
1786
Wed Mar 12 18:10:08 2008
1739
user time = 0.33 seconds = 0.01 minutes
1740
system time = 0.02 seconds = 0.00 minutes
1788
user time = 0.07 seconds = 0.00 minutes
1789
system time = 0.00 seconds = 0.00 minutes
1741
1790
total time = 0 seconds = 0.00 minutes
1743
1792
******* OPTKING: --grad_save
1745
1794
Cartesian geometry and possibly gradient in a.u. with masses
1746
8.0 15.99491462 0.0000000000 0.0000000000 -0.1196458346
1747
1.0 1.00782503 0.0000000000 1.4252943287 0.9494331099
1748
1.0 1.00782503 0.0000000000 -1.4252943287 0.9494331099
1795
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1196458346
1796
1.0 1.00782503 -0.0000000000 1.4252943287 0.9494331099
1797
1.0 1.00782503 -0.0000000000 -1.4252943287 0.9494331099
1749
1798
0.0000000000 0.0000000000 0.0009209780
1750
1799
0.0000000000 0.0001924667 -0.0004604890
1751
1800
0.0000000000 -0.0001924667 -0.0004604890
1774
1823
1 0.0000000 0.0006223 -0.1200726
1775
2 0.0000000 1.4180337 0.9490967
1776
3 0.0000000 -1.4279097 0.9565430
1824
2 -0.0000000 1.4180337 0.9490967
1825
3 -0.0000000 -1.4279097 0.9565430
1778
1827
******** OPTKING execution completed ********
1780
1829
******************************************************************************
1781
tstart called on boromir.chem
1782
Tue Sep 14 09:51:03 2004
1830
tstart called on augustus.chemistry.gatech.edu
1831
Wed Mar 12 18:10:09 2008
1785
1834
-Geometry before Center-of-Mass shift (a.u.):
1787
1836
------------ ----------------- ----------------- -----------------
1788
OXYGEN 0.000000000000 0.000622277710 -0.120072625596
1789
HYDROGEN 0.000000000000 1.418033671627 0.949096685468
1790
HYDROGEN 0.000000000000 -1.427909670457 0.956543017541
1837
OXYGEN 0.000000000000 0.000622277710 -0.120072625610
1838
HYDROGEN -0.000000000000 1.418033671627 0.949096685455
1839
HYDROGEN -0.000000000000 -1.427909670457 0.956543017527
1793
1842
-Rotational constants (cm-1) :
1797
1846
-Geometry after Center-of-Mass shift and reorientation (a.u.):
1799
1848
------------ ----------------- ----------------- -----------------
1800
OXYGEN 0.000000000000 0.000622277710 -0.120072625596
1801
HYDROGEN 0.000000000000 1.418033671627 0.949096685468
1802
HYDROGEN 0.000000000000 -1.427909670457 0.956543017541
1849
OXYGEN 0.000000000000 0.000622277710 -0.120072625610
1850
HYDROGEN -0.000000000000 1.418033671627 0.949096685455
1851
HYDROGEN -0.000000000000 -1.427909670457 0.956543017527
1805
1854
-SYMMETRY INFORMATION:
1861
1910
-Unique atoms in the canonical coordinate system (a.u.):
1863
1912
------------ ----------------- ----------------- -----------------
1864
OXYGEN 0.000622277710 -0.120072625596 0.000000000000
1865
HYDROGEN 1.418033671627 0.949096685468 0.000000000000
1866
HYDROGEN -1.427909670457 0.956543017541 0.000000000000
1913
OXYGEN 0.000622277710 -0.120072625610 0.000000000000
1914
HYDROGEN 1.418033671627 0.949096685455 -0.000000000000
1915
HYDROGEN -1.427909670457 0.956543017527 -0.000000000000
1869
1918
-Geometry in the canonical coordinate system (a.u.):
1871
1920
------------ ----------------- ----------------- -----------------
1872
OXYGEN 0.000622277710 -0.120072625596 0.000000000000
1873
HYDROGEN 1.418033671627 0.949096685468 0.000000000000
1874
HYDROGEN -1.427909670457 0.956543017541 0.000000000000
1921
OXYGEN 0.000622277710 -0.120072625610 0.000000000000
1922
HYDROGEN 1.418033671627 0.949096685455 -0.000000000000
1923
HYDROGEN -1.427909670457 0.956543017527 -0.000000000000
1877
1926
-Geometry in the canonical coordinate system (Angstrom):
1879
1928
------------ ----------------- ----------------- -----------------
1880
OXYGEN 0.000329295207 -0.063539701693 0.000000000000
1881
HYDROGEN 0.750391157341 0.502240373051 0.000000000000
1882
HYDROGEN -0.755617311233 0.506180802572 0.000000000000
1929
OXYGEN 0.000329295207 -0.063539701700 0.000000000000
1930
HYDROGEN 0.750391157341 0.502240373044 -0.000000000000
1931
HYDROGEN -0.755617311233 0.506180802565 -0.000000000000
1885
1934
-Geometry in the reference coordinate system (a.u.):
1887
1936
------------ ----------------- ----------------- -----------------
1888
OXYGEN 0.000000000000 0.000622277710 -0.120072625596
1889
HYDROGEN 0.000000000000 1.418033671627 0.949096685468
1890
HYDROGEN 0.000000000000 -1.427909670457 0.956543017541
1937
OXYGEN 0.000000000000 0.000622277710 -0.120072625610
1938
HYDROGEN -0.000000000000 1.418033671627 0.949096685455
1939
HYDROGEN -0.000000000000 -1.427909670457 0.956543017527
1893
1942
--------------------------------------------------------------------------
1909
1958
******************************************************************************
1910
tstop called on boromir.chem
1911
Tue Sep 14 09:51:03 2004
1959
tstop called on augustus.chemistry.gatech.edu
1960
Wed Mar 12 18:10:09 2008
1913
user time = 0.09 seconds = 0.00 minutes
1962
user time = 0.04 seconds = 0.00 minutes
1914
1963
system time = 0.00 seconds = 0.00 minutes
1915
1964
total time = 0 seconds = 0.00 minutes
1916
1965
******************************************************************************
1917
tstart called on boromir.chem
1918
Tue Sep 14 09:51:03 2004
1966
tstart called on augustus.chemistry.gatech.edu
1967
Wed Mar 12 18:10:09 2008
1920
1969
--------------------------------------------
1921
1970
CINTS: An integrals program written in C
1944
1993
Wrote 26107 two-electron integrals to IWL file 33
1946
1995
******************************************************************************
1947
tstop called on boromir.chem
1948
Tue Sep 14 09:51:03 2004
1996
tstop called on augustus.chemistry.gatech.edu
1997
Wed Mar 12 18:10:09 2008
1950
user time = 0.11 seconds = 0.00 minutes
1951
system time = 0.01 seconds = 0.00 minutes
1999
user time = 0.02 seconds = 0.00 minutes
2000
system time = 0.00 seconds = 0.00 minutes
1952
2001
total time = 0 seconds = 0.00 minutes
1953
2002
******************************************************************************
1954
tstart called on boromir.chem
1955
Tue Sep 14 09:51:03 2004
2003
tstart called on augustus.chemistry.gatech.edu
2004
Wed Mar 12 18:10:09 2008
1958
2007
------------------------------------------
1971
2020
dertype = FIRST
1972
2021
convergence = 10
1976
2025
nuclear repulsion energy 9.3295803280272
1977
2026
first run, so defaulting to core-hamiltonian guess
1979
2028
level shift = 0.100000
2030
level shifting will stop after 10 cycles
1980
2031
diis scale factor = 1.000000
1981
2032
iterations before extrapolation = 0
1982
2033
6 error matrices will be kept
1984
2035
keeping integrals in 357936 bytes of core
1986
The lowest eigenvalue of the overlap matrix was 2.143098e-02
2037
The lowest eigenvalue of the overlap matrix was 2.143096e-02
1989
2040
Reading Occupations from checkpoint file.
1998
2049
iter total energy delta E delta P diiser
1999
2050
1 -68.2403591884 7.756994e+01 0.000000e+00 0.000000e+00
2000
2 -71.3490424779 3.108683e+00 8.596258e-02 1.188084e+00
2001
3 -75.8515484375 4.502506e+00 8.204159e-02 8.518549e-01
2002
4 -76.0116127727 1.600643e-01 2.056541e-03 2.182149e-01
2003
5 -76.0233917245 1.177895e-02 7.936274e-04 5.515847e-02
2004
6 -76.0235643702 1.726457e-04 8.700085e-05 1.101632e-02
2005
7 -76.0235858845 2.151435e-05 4.205396e-05 3.784854e-03
2006
8 -76.0235863376 4.530844e-07 7.243042e-06 2.563970e-04
2007
9 -76.0235863567 1.911036e-08 2.252297e-06 6.089968e-05
2008
10 -76.0235863579 1.157346e-09 6.399482e-07 1.163720e-05
2009
11 -76.0235863579 2.427214e-11 7.423798e-08 1.792958e-06
2010
12 -76.0235863579 2.117417e-12 2.847084e-08 4.756738e-07
2011
13 -76.0235863579 2.842171e-14 1.428823e-09 3.715094e-08
2012
14 -76.0235863579 -4.263256e-14 3.823913e-10 1.081035e-08
2013
15 -76.0235863579 7.105427e-14 5.560775e-11 4.178066e-09
2051
2 -71.3490424779 3.108683e+00 8.614029e-02 1.188084e+00
2052
3 -75.8515484375 4.502506e+00 8.204924e-02 8.518549e-01
2053
4 -76.0116127727 1.600643e-01 2.122969e-03 2.182149e-01
2054
5 -76.0233917245 1.177895e-02 8.057124e-04 5.515847e-02
2055
6 -76.0235643702 1.726457e-04 8.845453e-05 1.101632e-02
2056
7 -76.0235858845 2.151435e-05 4.252523e-05 3.784854e-03
2057
8 -76.0235863376 4.530844e-07 7.249061e-06 2.563970e-04
2058
9 -76.0235863567 1.911036e-08 2.262854e-06 6.089968e-05
2059
10 -76.0235863579 1.157332e-09 6.403482e-07 1.163720e-05
2060
11 -76.0235863579 2.430056e-11 7.429477e-08 1.792958e-06
2061
12 -76.0235863579 2.145839e-12 2.848777e-08 4.756738e-07
2062
13 -76.0235863579 -2.842171e-14 1.437925e-09 3.715094e-08
2063
14 -76.0235863579 1.421085e-14 3.830743e-10 1.081035e-08
2064
15 -76.0235863579 -1.421085e-14 5.582106e-11 4.178066e-09
2015
2066
Orbital energies (a.u.):
2029
2080
18Ap 3.945572 19Ap 4.128537
2032
SCF total energy = -76.023586357927
2083
* SCF total energy = -76.023586357927
2033
2084
kinetic energy = 75.864678756070
2034
2085
nuc. attr. energy = -199.203949681383
2035
2086
elec. rep. energy = 47.315684567386
2037
2088
virial theorem = 1.997909759201
2038
2089
wavefunction norm = 1.000000000000
2039
2090
******************************************************************************
2040
tstop called on boromir.chem
2041
Tue Sep 14 09:51:03 2004
2091
tstop called on augustus.chemistry.gatech.edu
2092
Wed Mar 12 18:10:09 2008
2043
user time = 0.05 seconds = 0.00 minutes
2044
system time = 0.02 seconds = 0.00 minutes
2094
user time = 0.01 seconds = 0.00 minutes
2095
system time = 0.00 seconds = 0.00 minutes
2045
2096
total time = 0 seconds = 0.00 minutes
2046
2097
******************************************************************************
2047
tstart called on boromir.chem
2048
Tue Sep 14 09:51:03 2004
2098
tstart called on augustus.chemistry.gatech.edu
2099
Wed Mar 12 18:10:09 2008
2050
2101
--------------------------------------------
2051
2102
CINTS: An integrals program written in C
2083
2134
3 0.000000000000 -0.003385135734 0.002550137775
2085
2136
******************************************************************************
2086
tstop called on boromir.chem
2087
Tue Sep 14 09:51:03 2004
2137
tstop called on augustus.chemistry.gatech.edu
2138
Wed Mar 12 18:10:09 2008
2089
user time = 0.43 seconds = 0.01 minutes
2090
system time = 0.01 seconds = 0.00 minutes
2140
user time = 0.10 seconds = 0.00 minutes
2141
system time = 0.00 seconds = 0.00 minutes
2091
2142
total time = 0 seconds = 0.00 minutes
2093
2144
******* OPTKING: --grad_save
2095
2146
Cartesian geometry and possibly gradient in a.u. with masses
2096
2147
8.0 15.99491462 0.0006222777 -0.1200726256 0.0000000000
2097
1.0 1.00782503 1.4180336716 0.9490966855 0.0000000000
2098
1.0 1.00782503 -1.4279096705 0.9565430175 0.0000000000
2148
1.0 1.00782503 1.4180336716 0.9490966855 -0.0000000000
2149
1.0 1.00782503 -1.4279096705 0.9565430175 -0.0000000000
2099
2150
0.0068509617 0.0000652578 0.0000000000
2100
2151
-0.0034658260 -0.0026153956 0.0000000000
2101
2152
-0.0033851357 0.0025501378 0.0000000000
2124
2175
1 0.0000000 -0.0006223 -0.1200726
2125
2 0.0000000 1.4279097 0.9565430
2126
3 0.0000000 -1.4180337 0.9490967
2176
2 -0.0000000 1.4279097 0.9565430
2177
3 -0.0000000 -1.4180337 0.9490967
2128
2179
******** OPTKING execution completed ********
2130
2181
******************************************************************************
2131
tstart called on boromir.chem
2132
Tue Sep 14 09:51:04 2004
2182
tstart called on augustus.chemistry.gatech.edu
2183
Wed Mar 12 18:10:09 2008
2135
2186
-Geometry before Center-of-Mass shift (a.u.):
2137
2188
------------ ----------------- ----------------- -----------------
2138
OXYGEN 0.000000000000 -0.000622277710 -0.120072625596
2139
HYDROGEN 0.000000000000 1.427909670457 0.956543017541
2140
HYDROGEN 0.000000000000 -1.418033671627 0.949096685468
2189
OXYGEN 0.000000000000 -0.000622277710 -0.120072625610
2190
HYDROGEN -0.000000000000 1.427909670457 0.956543017527
2191
HYDROGEN -0.000000000000 -1.418033671627 0.949096685455
2143
2194
-Rotational constants (cm-1) :
2147
2198
-Geometry after Center-of-Mass shift and reorientation (a.u.):
2149
2200
------------ ----------------- ----------------- -----------------
2150
OXYGEN 0.000000000000 -0.000622277710 -0.120072625596
2151
HYDROGEN 0.000000000000 1.427909670457 0.956543017541
2152
HYDROGEN 0.000000000000 -1.418033671627 0.949096685468
2201
OXYGEN 0.000000000000 -0.000622277710 -0.120072625610
2202
HYDROGEN -0.000000000000 1.427909670457 0.956543017527
2203
HYDROGEN -0.000000000000 -1.418033671627 0.949096685455
2155
2206
-SYMMETRY INFORMATION:
2211
2262
-Unique atoms in the canonical coordinate system (a.u.):
2213
2264
------------ ----------------- ----------------- -----------------
2214
OXYGEN -0.000622277710 -0.120072625596 0.000000000000
2215
HYDROGEN 1.427909670457 0.956543017541 0.000000000000
2216
HYDROGEN -1.418033671627 0.949096685468 0.000000000000
2265
OXYGEN -0.000622277710 -0.120072625610 0.000000000000
2266
HYDROGEN 1.427909670457 0.956543017527 -0.000000000000
2267
HYDROGEN -1.418033671627 0.949096685455 -0.000000000000
2219
2270
-Geometry in the canonical coordinate system (a.u.):
2221
2272
------------ ----------------- ----------------- -----------------
2222
OXYGEN -0.000622277710 -0.120072625596 0.000000000000
2223
HYDROGEN 1.427909670457 0.956543017541 0.000000000000
2224
HYDROGEN -1.418033671627 0.949096685468 0.000000000000
2273
OXYGEN -0.000622277710 -0.120072625610 0.000000000000
2274
HYDROGEN 1.427909670457 0.956543017527 -0.000000000000
2275
HYDROGEN -1.418033671627 0.949096685455 -0.000000000000
2227
2278
-Geometry in the canonical coordinate system (Angstrom):
2229
2280
------------ ----------------- ----------------- -----------------
2230
OXYGEN -0.000329295207 -0.063539701693 0.000000000000
2231
HYDROGEN 0.755617311233 0.506180802572 0.000000000000
2232
HYDROGEN -0.750391157341 0.502240373051 0.000000000000
2281
OXYGEN -0.000329295207 -0.063539701700 0.000000000000
2282
HYDROGEN 0.755617311233 0.506180802565 -0.000000000000
2283
HYDROGEN -0.750391157341 0.502240373044 -0.000000000000
2235
2286
-Geometry in the reference coordinate system (a.u.):
2237
2288
------------ ----------------- ----------------- -----------------
2238
OXYGEN 0.000000000000 -0.000622277710 -0.120072625596
2239
HYDROGEN 0.000000000000 1.427909670457 0.956543017541
2240
HYDROGEN 0.000000000000 -1.418033671627 0.949096685468
2289
OXYGEN 0.000000000000 -0.000622277710 -0.120072625610
2290
HYDROGEN -0.000000000000 1.427909670457 0.956543017527
2291
HYDROGEN -0.000000000000 -1.418033671627 0.949096685455
2243
2294
--------------------------------------------------------------------------
2259
2310
******************************************************************************
2260
tstop called on boromir.chem
2261
Tue Sep 14 09:51:04 2004
2311
tstop called on augustus.chemistry.gatech.edu
2312
Wed Mar 12 18:10:10 2008
2263
user time = 0.08 seconds = 0.00 minutes
2314
user time = 0.03 seconds = 0.00 minutes
2264
2315
system time = 0.01 seconds = 0.00 minutes
2265
total time = 0 seconds = 0.00 minutes
2316
total time = 1 seconds = 0.02 minutes
2266
2317
******************************************************************************
2267
tstart called on boromir.chem
2268
Tue Sep 14 09:51:04 2004
2318
tstart called on augustus.chemistry.gatech.edu
2319
Wed Mar 12 18:10:10 2008
2270
2321
--------------------------------------------
2271
2322
CINTS: An integrals program written in C
2294
2345
Wrote 26107 two-electron integrals to IWL file 33
2296
2347
******************************************************************************
2297
tstop called on boromir.chem
2298
Tue Sep 14 09:51:04 2004
2348
tstop called on augustus.chemistry.gatech.edu
2349
Wed Mar 12 18:10:10 2008
2300
user time = 0.12 seconds = 0.00 minutes
2351
user time = 0.03 seconds = 0.00 minutes
2301
2352
system time = 0.00 seconds = 0.00 minutes
2302
2353
total time = 0 seconds = 0.00 minutes
2303
2354
******************************************************************************
2304
tstart called on boromir.chem
2305
Tue Sep 14 09:51:04 2004
2355
tstart called on augustus.chemistry.gatech.edu
2356
Wed Mar 12 18:10:10 2008
2308
2359
------------------------------------------
2329
2380
energy from old vector: -76.02358636
2331
2382
level shift = 0.100000
2384
level shifting will stop after 10 cycles
2332
2385
diis scale factor = 1.000000
2333
2386
iterations before extrapolation = 0
2334
2387
6 error matrices will be kept
2336
2389
keeping integrals in 357936 bytes of core
2338
The lowest eigenvalue of the overlap matrix was 2.143098e-02
2391
The lowest eigenvalue of the overlap matrix was 2.143096e-02
2341
2394
Reading Occupations from checkpoint file.
2350
2403
iter total energy delta E delta P diiser
2351
2404
1 -76.0235542509 8.535313e+01 0.000000e+00 0.000000e+00
2352
2 -76.0235838108 2.955998e-05 5.687621e-05 2.864859e-03
2353
3 -76.0235861254 2.314554e-06 1.708066e-05 5.549089e-04
2354
4 -76.0235863408 2.154357e-07 5.857494e-06 1.663950e-04
2355
5 -76.0235863577 1.688419e-08 2.296203e-06 3.869003e-05
2356
6 -76.0235863579 1.877396e-10 2.104189e-07 4.858464e-06
2357
7 -76.0235863579 1.584510e-11 4.494794e-08 1.603923e-06
2358
8 -76.0235863579 1.591616e-12 2.264627e-08 4.012839e-07
2359
9 -76.0235863579 0.000000e+00 4.946879e-09 7.261487e-08
2360
10 -76.0235863579 1.421085e-14 1.621199e-10 6.507646e-09
2361
11 -76.0235863579 8.526513e-14 2.868039e-11 6.723596e-10
2405
2 -76.0235838108 2.955998e-05 5.769607e-05 2.864859e-03
2406
3 -76.0235861254 2.314554e-06 1.722184e-05 5.549089e-04
2407
4 -76.0235863408 2.154356e-07 5.900987e-06 1.663950e-04
2408
5 -76.0235863577 1.688420e-08 2.304043e-06 3.869003e-05
2409
6 -76.0235863579 1.877254e-10 2.130305e-07 4.858464e-06
2410
7 -76.0235863579 1.583089e-11 4.536763e-08 1.603923e-06
2411
8 -76.0235863579 1.620037e-12 2.277802e-08 4.012839e-07
2412
9 -76.0235863579 4.263256e-14 4.953920e-09 7.261487e-08
2413
10 -76.0235863579 1.421085e-14 1.796670e-10 6.507646e-09
2414
11 -76.0235863579 4.263256e-14 2.874947e-11 6.723600e-10
2363
2416
No phase correction possible.
2379
2432
18Ap 3.945572 19Ap 4.128537
2382
SCF total energy = -76.023586357927
2435
* SCF total energy = -76.023586357927
2383
2436
kinetic energy = 75.864678752493
2384
2437
nuc. attr. energy = -199.203949675163
2385
2438
elec. rep. energy = 47.315684564743
2387
2440
virial theorem = 1.997909759154
2388
2441
wavefunction norm = 1.000000000000
2389
2442
******************************************************************************
2390
tstop called on boromir.chem
2391
Tue Sep 14 09:51:04 2004
2443
tstop called on augustus.chemistry.gatech.edu
2444
Wed Mar 12 18:10:10 2008
2393
user time = 0.06 seconds = 0.00 minutes
2394
system time = 0.01 seconds = 0.00 minutes
2446
user time = 0.01 seconds = 0.00 minutes
2447
system time = 0.00 seconds = 0.00 minutes
2395
2448
total time = 0 seconds = 0.00 minutes
2396
2449
******************************************************************************
2397
tstart called on boromir.chem
2398
Tue Sep 14 09:51:04 2004
2450
tstart called on augustus.chemistry.gatech.edu
2451
Wed Mar 12 18:10:10 2008
2400
2453
--------------------------------------------
2401
2454
CINTS: An integrals program written in C
2433
2486
3 0.000000000000 0.003465825886 -0.002615395488
2435
2488
******************************************************************************
2436
tstop called on boromir.chem
2437
Tue Sep 14 09:51:05 2004
2489
tstop called on augustus.chemistry.gatech.edu
2490
Wed Mar 12 18:10:10 2008
2439
user time = 0.44 seconds = 0.01 minutes
2492
user time = 0.10 seconds = 0.00 minutes
2440
2493
system time = 0.00 seconds = 0.00 minutes
2441
total time = 1 seconds = 0.02 minutes
2494
total time = 0 seconds = 0.00 minutes
2443
2496
******* OPTKING: --grad_save
2445
2498
Cartesian geometry and possibly gradient in a.u. with masses
2446
2499
8.0 15.99491462 -0.0006222777 -0.1200726256 0.0000000000
2447
1.0 1.00782503 1.4279096705 0.9565430175 0.0000000000
2448
1.0 1.00782503 -1.4180336716 0.9490966855 0.0000000000
2500
1.0 1.00782503 1.4279096705 0.9565430175 -0.0000000000
2501
1.0 1.00782503 -1.4180336716 0.9490966855 -0.0000000000
2449
2502
-0.0068509618 0.0000652576 0.0000000000
2450
2503
0.0033851359 0.0025501379 0.0000000000
2451
2504
0.0034658259 -0.0026153955 0.0000000000
2466
2519
******* OPTKING: --freq_grad_nosymm
2468
Cartesian geometry and possibly gradient in a.u. with masses
2521
Cartesian geometry in a.u. with masses
2469
2522
8.0 15.99491462 0.0000000000 0.0000000000 -0.1200727538
2470
1.0 1.00782503 0.0000000000 1.4229708569 0.9528208685
2471
1.0 1.00782503 0.0000000000 -1.4229708569 0.9528208685
2523
1.0 1.00782503 -0.0000000000 1.4229708569 0.9528208685
2524
1.0 1.00782503 -0.0000000000 -1.4229708569 0.9528208685
2473
2526
Simple Internal Coordinates and Values
2496
1 9.8091640 0.2340641 -0.0000002
2549
1 9.8091642 0.2340641 -0.0000002
2497
2550
2 0.2340641 0.7703484 -0.0000000
2498
2551
3 -0.0000002 -0.0000000 9.9969623
2552
** Writing force constants to PSIF_OPTKING **
2500
2554
Harmonic Vibrational Frequencies
2501
2555
-----------------------------------------------------------
2506
2560
******** OPTKING execution completed ********
2563
--------------------------
2564
PSI3 Computation Completed
2565
--------------------------
2567
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:10:10 2008
2569
Total PSI3 wall time 5 seconds = 0.08 minutes
2570
******************************************************************************
b'\\ No newline at end of file'
added
removed
tests/scf-fc-numer/output.ref
