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******************************************************************************
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tstart called on diadem.giga.net
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Wed Jan 19 21:37:10 2005
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Parsed basis sets from /home/users/crawdad/psi3/xeon/share/pbasis.dat
17
-Geometry before Center-of-Mass shift (a.u.):
19
------------ ----------------- ----------------- -----------------
20
OXYGEN 0.000000000000 0.000000000000 -0.009000000000
21
HYDROGEN 0.000000000000 -1.515263000000 -1.058898000000
22
HYDROGEN 0.000000000000 1.515263000000 -1.058898000000
25
-Rotational constants (cm-1) :
26
A = 30.50916 B = 13.00778 C = 9.11958
27
It is an asymmetric top.
29
-Geometry after Center-of-Mass shift and reorientation (a.u.):
31
------------ ----------------- ----------------- -----------------
32
OXYGEN 0.000000000000 0.117499201605 0.000000000000
33
HYDROGEN -1.515263000000 -0.932398798395 0.000000000000
34
HYDROGEN 1.515263000000 -0.932398798395 0.000000000000
37
-SYMMETRY INFORMATION:
38
Computational point group is C2v
39
Number of irr. rep. = 4
41
Number of unique atoms = 2
46
-Basis set on unique center 1:
47
( (S ( 11720.00000000 0.00071000)
48
( 1759.00000000 0.00547000)
49
( 400.80000000 0.02783700)
50
( 113.70000000 0.10480000)
51
( 37.03000000 0.28306200)
52
( 13.27000000 0.44871900)
53
( 5.02500000 0.27095200)
54
( 1.01300000 0.01545800)
55
( 0.30230000 -0.00258500) )
56
(S ( 11720.00000000 -0.00016000)
57
( 1759.00000000 -0.00126300)
58
( 400.80000000 -0.00626700)
59
( 113.70000000 -0.02571600)
60
( 37.03000000 -0.07092400)
61
( 13.27000000 -0.16541100)
62
( 5.02500000 -0.11695500)
63
( 1.01300000 0.55736800)
64
( 0.30230000 0.57275900) )
65
(S ( 0.30230000 1.00000000) )
66
(P ( 17.70000000 0.04301800)
67
( 3.85400000 0.22891300)
68
( 1.04600000 0.50872800)
69
( 0.27530000 0.46053100) )
70
(P ( 0.27530000 1.00000000) )
71
(D ( 1.18500000 1.00000000) )
74
-Basis set on unique center 2:
75
( (S ( 13.01000000 0.01968500)
76
( 1.96200000 0.13797700)
77
( 0.44460000 0.47814800)
78
( 0.12200000 0.50124000) )
79
(S ( 0.12200000 1.00000000) )
80
(P ( 0.72700000 1.00000000) )
84
-BASIS SET INFORMATION:
85
Total number of shells = 12
86
Number of primitives = 31
98
-Unique atoms in the canonical coordinate system (a.u.):
100
------------ ----------------- ----------------- -----------------
101
OXYGEN 0.000000000000 0.000000000000 0.117499201605
102
HYDROGEN 0.000000000000 1.515263000000 -0.932398798395
105
-Geometry in the canonical coordinate system (a.u.):
107
------------ ----------------- ----------------- -----------------
108
OXYGEN 0.000000000000 0.000000000000 0.117499201605
109
HYDROGEN 0.000000000000 -1.515263000000 -0.932398798395
110
HYDROGEN 0.000000000000 1.515263000000 -0.932398798395
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-Geometry in the canonical coordinate system (Angstrom):
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------------ ----------------- ----------------- -----------------
116
OXYGEN 0.000000000000 0.000000000000 0.062177904265
117
HYDROGEN 0.000000000000 -0.801842705851 -0.493404231105
118
HYDROGEN 0.000000000000 0.801842705851 -0.493404231105
121
-Geometry in the reference coordinate system (a.u.):
123
------------ ----------------- ----------------- -----------------
124
OXYGEN 0.000000000000 0.000000000000 0.117499201605
125
HYDROGEN 0.000000000000 -1.515263000000 -0.932398798395
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HYDROGEN 0.000000000000 1.515263000000 -0.932398798395
129
--------------------------------------------------------------------------
131
Nuclear Repulsion Energy (a.u.) = 9.009354229663
133
-The Interatomic Distances in angstroms:
138
2 0.9755118 0.0000000
139
3 0.9755118 1.6036854 0.0000000
141
Note: To print *all* bond angles, out-of-plane
142
angles, and torsion angles set print = 3
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******************************************************************************
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user time = 0.05 seconds = 0.00 minutes
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system time = 0.01 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on diadem.giga.net
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Wed Jan 19 21:37:10 2005
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--------------------------------------------
157
CINTS: An integrals program written in C
158
Justin T. Fermann and Edward F. Valeev
159
--------------------------------------------
164
Integral tolerance = 1e-15
165
Max. memory to use = 2500000 double words
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Number of threads = 1
167
LIBINT's real type length = 64 bit
169
-CALCULATION CONSTANTS:
170
Label = CC3 H2O+ Test
172
Number of atomic orbitals = 25
173
Number of symmetry orbitals = 24
174
Maximum AM in the basis = 2
176
-SYMMETRY INFORMATION;
177
Computational point group = C2v
180
Wrote 11412 two-electron integrals to IWL file 33
182
******************************************************************************
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user time = 0.09 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on diadem.giga.net
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Wed Jan 19 21:37:10 2005
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------------------------------------------
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CSCF3.0: An SCF program written in C
198
Written by too many people to mention here
200
------------------------------------------
202
Cannot check consistency of the multiplicity
204
and number of electrons, double check
207
label = CC3 H2O+ Test
218
nuclear repulsion energy 9.0093542296627
219
first run, so defaulting to core-hamiltonian guess
221
level shift = 1.000000
222
diis scale factor = 1.020000
223
iterations before extrapolation = 0
224
4 error matrices will be kept
226
keeping integrals in 138792 bytes of core
228
The lowest eigenvalue of the overlap matrix was 2.076066e-02
231
Using DOCC and SOCC to
232
determine occupations
235
Symmetry block: A1 A2 B1 B2
240
open-shell energy coeffs
241
open shell pair alpha beta
242
1 1 0.000000 -1.000000
243
reading integrals in the IWL format from files 33,35,36,37
245
47 integrals written to file92 in 1 buffers
246
5163 integrals written to file93 in 1 buffers
247
wrote 0 integrals to file92
249
iter total energy delta E delta P diiser
250
1 -70.6855432533 7.969490e+01 0.000000e+00 0.000000e+00
251
2 -75.5573087933 4.871766e+00 1.640546e-01 7.839336e-01
252
3 -75.6134490342 5.614024e-02 7.333203e-03 1.091110e-01
253
4 -75.6250848715 1.163584e-02 2.257378e-03 4.590741e-02
254
5 -75.6287805894 3.695718e-03 1.524502e-03 2.460954e-02
255
6 -75.6293853220 6.047326e-04 6.412547e-04 8.890073e-03
256
7 -75.6294734367 8.811465e-05 2.277292e-04 4.382999e-03
257
8 -75.6294889189 1.548218e-05 8.714425e-05 2.321193e-03
258
9 -75.6294925166 3.597749e-06 4.069356e-05 1.218356e-03
259
10 -75.6294933585 8.418509e-07 1.953910e-05 6.054710e-04
260
11 -75.6294935509 1.923717e-07 9.392815e-06 2.917503e-04
261
12 -75.6294935956 4.470279e-08 4.505339e-06 1.398570e-04
262
13 -75.6294936060 1.042434e-08 2.168793e-06 6.587644e-05
263
14 -75.6294936085 2.532929e-09 1.056126e-06 3.071238e-05
264
15 -75.6294936092 6.602647e-10 5.276666e-07 1.417651e-05
265
16 -75.6294936094 1.852953e-10 2.722886e-07 7.572295e-06
266
17 -75.6294936094 5.506706e-11 1.446153e-07 4.424497e-06
267
18 -75.6294936094 1.682565e-11 7.774055e-08 2.561473e-06
268
19 -75.6294936094 5.144329e-12 4.180001e-08 1.464717e-06
269
20 -75.6294936094 1.577405e-12 2.259024e-08 8.274590e-07
270
21 -75.6294936094 4.973799e-13 1.240376e-08 4.618863e-07
271
22 -75.6294936094 1.563194e-13 6.933066e-09 2.544346e-07
272
23 -75.6294936094 1.421085e-14 3.885450e-09 1.380569e-07
273
24 -75.6294936094 4.263256e-14 2.147762e-09 7.382323e-08
274
25 -75.6294936094 1.421085e-14 1.166798e-09 3.906319e-08
275
26 -75.6294936094 -2.842171e-14 6.252478e-10 2.057990e-08
276
27 -75.6294936094 1.421085e-14 3.332341e-10 1.086000e-08
277
28 -75.6294936094 0.000000e+00 1.782726e-10 5.755640e-09
278
29 -75.6294936094 -1.421085e-14 9.583406e-11 3.056998e-09
280
ci_typ is CC3 so mo vector will be rotated
282
Orbital energies (a.u.):
284
Doubly occupied orbitals
285
1A1 -21.112587 2A1 -1.816899 1B2 -1.196298
288
Singly occupied orbitals
292
4A1 -0.137514 2B2 -0.057460 3B2 0.403650
293
5A1 0.417690 6A1 0.722955 2B1 0.752659
294
4B2 0.832187 1A2 1.036823 7A1 1.084914
295
3B1 1.285987 8A1 1.433744 5B2 1.481462
296
6B2 1.983418 9A1 1.985504 4B1 2.729093
297
2A2 2.833443 10A1 2.951114 11A1 3.408021
301
SCF total energy = -75.629493609436
302
kinetic energy = 75.599785094050
303
nuc. attr. energy = -193.403852889953
304
elec. rep. energy = 42.174574186466
305
potential energy = -151.229278703486
306
virial theorem = 1.999607183468
307
wavefunction norm = 1.000000000000
308
******************************************************************************
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user time = 0.01 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on diadem.giga.net
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Wed Jan 19 21:37:10 2005
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**************************************************
321
* TRANSQT: Program to transform integrals from *
322
* the SO basis to the MO basis. *
324
* Daniel, David, & Justin *
326
**************************************************
331
Reference orbitals = ROHF changed to UHF for Semicanonical Orbitals
335
Delete Restricted Docc = No
337
Memory (Mbytes) = 256.0
350
Frozen Core OEI file = 35
352
Delete TEI source file = Yes
353
Add TPDM Ref Part = No
354
Do Bare OEI tranform = Yes
355
Do FZC OEI tranform = Yes
360
Print Sorted TE Ints = No
361
Print Sorted OE Ints = No
363
Check C Orthonormality = No
366
Semicanonical orbitals = Yes
369
Chkpt File Parameters:
375
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
376
----- ----- ----- ------ ------ ------ ------ ------
382
Nuclear Repulsion Energy = 9.0093542297
383
Total SCF Energy = -75.6294936094
385
Reading one-electron integrals...done.
387
Pre-sorting two-electron integrals...
390
Frozen core energy = 0.000000000000000
392
Beginning AA/AB two-electron transform...
393
Sorting AA/AB half-transformed integrals...
394
Finished AA/AB half-transformation...
396
AA Transformation finished.
397
Two-electron AA integrals written to file81.
399
AB Transformation finished.
400
Two-electron AB integrals written to file83.
402
Beginning BB two-electron transform...
403
Sorting BB half-transformed integrals...
404
Finished BB half-transformation...
406
BB Transformation finished.
407
Two-electron BB integrals written to file82.
409
Transforming one-electron integrals...
410
One-electron A integrals written to file 35.
411
One-electron B integrals written to file 35.
412
Alpha frozen-core operator written to file 35.
413
Beta frozen-core operator written to file 35.
414
******************************************************************************
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tstop called on diadem.giga.net
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Wed Jan 19 21:37:12 2005
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user time = 0.28 seconds = 0.00 minutes
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system time = 1.67 seconds = 0.03 minutes
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total time = 2 seconds = 0.03 minutes
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******************************************************************************
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Wed Jan 19 21:37:12 2005
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**************************
430
**************************
436
Reference wfn = ROHF changed to UHF for Semicanonical Orbitals
438
Memory (Mbytes) = 256.0
450
Number of active MOs = 24
452
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
453
----- ----- ------ ------ ------ ------ ------
459
Nuclear Rep. energy (chkpt) = 9.00935422966267
460
SCF energy (chkpt) = -75.62949360943588
462
Size of <Ab|Cd> integrals: 0.013 (MW) / 0.108 (MB)
463
No. of <Vv|Vv> allowed in memory: 2378
464
Size of <Ia|Bc> integrals: 0.004 (MW) / 0.032 (MB)
465
No. of <Ov|Vv> allowed in memory: 8113
466
Size of TIjAb amplitudes: 0.001 (MW) / 0.009 (MB)
467
A cachelevel of 4 is suggested.
469
One-electron energy = -117.80406779590236
470
Two-electron (AA) energy = 7.76193222353216
471
Two-electron (BB) energy = 4.71585901815625
472
Two-electron (AB) energy = 20.68742871511535
473
Two-electron energy = 33.16521995680376
474
Frozen-core energy (transqt) = 0.00000000000000
475
Reference energy = -75.62949360943593
476
******************************************************************************
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user time = 0.04 seconds = 0.00 minutes
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system time = 0.16 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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Wed Jan 19 21:37:12 2005
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**************************
491
**************************
493
Nuclear Rep. energy (chkpt) = 9.009354229662666
494
SCF energy (chkpt) = -75.629493609435883
495
Reference energy (file100) = -75.629493609435926
500
Reference wfn = ROHF changed to UHF for Semicanonical Orbitals
501
Memory (Mbytes) = 256.0
503
Convergence = 1.0e-07
516
Solving CC Amplitude Equations
517
------------------------------
518
Iter Energy RMS T1Diag D1Diag New D1Diag
519
---- --------------------- --------- ---------- ---------- ----------
520
0 -0.158345612165707 0.000e+00 0.010774 0.000000 0.000000
521
1 -0.172291272691752 3.127e-02 0.013505 0.000000 0.000000
522
2 -0.176636580206176 1.175e-02 0.015165 0.000000 0.000000
523
3 -0.176951485411696 3.789e-03 0.015672 0.000000 0.000000
524
4 -0.176958855215196 1.474e-03 0.015703 0.000000 0.000000
525
5 -0.176983135131872 6.103e-04 0.015673 0.000000 0.000000
526
6 -0.176988546283845 1.910e-04 0.015644 0.000000 0.000000
527
7 -0.176988794124997 6.286e-05 0.015637 0.000000 0.000000
528
8 -0.176988955769507 1.924e-05 0.015638 0.000000 0.000000
529
9 -0.176988915155332 6.531e-06 0.015638 0.000000 0.000000
530
10 -0.176988898133701 1.877e-06 0.015639 0.000000 0.000000
531
11 -0.176988887606603 4.886e-07 0.015639 0.000000 0.000000
532
12 -0.176988882956812 1.205e-07 0.015639 0.000000 0.000000
533
13 -0.176988882303413 2.460e-08 0.015639 0.000000 0.000000
535
Iterations converged.
538
Largest TIA Amplitudes:
550
Largest Tia Amplitudes:
562
Largest TIJAB Amplitudes:
563
3 2 10 2 -0.0222472489
564
4 3 13 10 -0.0181179019
565
4 2 13 2 -0.0175061916
566
4 3 15 10 -0.0171799922
567
4 2 14 2 -0.0136807179
568
4 2 15 2 -0.0120627817
569
4 3 8 1 -0.0115301777
570
3 2 12 6 -0.0106006718
571
3 2 10 1 0.0104192104
572
3 1 10 0 0.0104115857
574
Largest Tijab Amplitudes:
575
3 2 14 2 0.0174658349
576
3 2 15 2 -0.0141153531
577
3 2 16 2 -0.0113619518
578
3 1 10 8 0.0099804339
579
3 2 15 3 0.0098996666
580
2 1 12 10 -0.0090307888
581
2 1 13 10 0.0089531596
582
3 2 16 1 -0.0088992652
583
3 2 18 2 -0.0081487811
586
Largest TIjAb Amplitudes:
587
2 2 2 2 -0.0364806243
588
4 3 13 14 0.0304047262
589
4 3 14 15 -0.0301011282
590
3 2 10 2 -0.0292529020
592
3 1 1 10 -0.0248290198
593
4 3 13 15 -0.0233602448
594
3 3 10 14 0.0227669683
595
3 1 0 10 0.0227132481
596
4 3 14 14 0.0224664292
598
SCF energy (chkpt) = -75.629493609435883
599
Reference energy (file100) = -75.629493609435926
600
MP2 correlation energy = -0.158345612165707
601
Total MP2 energy = -75.787839221601629
602
CC3 correlation energy = -0.176988882303413
603
Total CC3 energy = -75.806482491739345
605
******************************************************************************
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Wed Jan 19 21:37:35 2005
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user time = 14.43 seconds = 0.24 minutes
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system time = 8.65 seconds = 0.14 minutes
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total time = 23 seconds = 0.38 minutes
added
removed
tests/cc35/output.ref
