1
All connections between all procs tested: SUCCESS
6
============================== echo of input deck ==============================
9
title "h2o mov2asc start up"
26
vectors output h2o_1.movec
31
================================================================================
38
Northwest Computational Chemistry Package (NWChem) 6.1.1
39
--------------------------------------------------------
42
Environmental Molecular Sciences Laboratory
43
Pacific Northwest National Laboratory
46
Copyright (c) 1994-2010
47
Pacific Northwest National Laboratory
48
Battelle Memorial Institute
50
NWChem is an open-source computational chemistry package
51
distributed under the terms of the
52
Educational Community License (ECL) 2.0
53
A copy of the license is included with this distribution
54
in the LICENSE.TXT file
59
This software and its documentation were developed at the
60
EMSL at Pacific Northwest National Laboratory, a multiprogram
61
national laboratory, operated for the U.S. Department of Energy
62
by Battelle under Contract Number DE-AC05-76RL01830. Support
63
for this work was provided by the Department of Energy Office
64
of Biological and Environmental Research, Office of Basic
65
Energy Sciences, and the Office of Advanced Scientific Computing.
72
program = ../../../bin/LINUX64/nwchem
73
date = Mon Jul 30 12:57:51 2012
75
compiled = Mon_Jul_30_12:54:48_2012
76
source = /home/d3y133/nwchem-dev/nwchem-trunk
77
nwchem branch = Development
78
nwchem revision = 22602:22645M
82
data base = ./h2o_1_dat.db
92
heap = 13107201 doubles = 100.0 Mbytes
93
stack = 13107201 doubles = 100.0 Mbytes
94
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
95
total = 52428802 doubles = 400.0 Mbytes
100
Directory information
101
---------------------
115
C2V symmetry detected
122
Geometry "geometry" -> ""
123
-------------------------
125
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
128
---- ---------------- ---------- -------------- -------------- --------------
129
1 O 8.0000 0.00000000 0.00000000 0.22140000
130
2 H 1.0000 -1.43000000 0.00000000 -0.88560000
131
3 H 1.0000 1.43000000 0.00000000 -0.88560000
140
Effective nuclear repulsion energy (a.u.) 9.1971984402
142
Nuclear Dipole moment (a.u.)
143
----------------------------
145
---------------- ---------------- ----------------
146
0.0000000000 0.0000000000 0.0000000000
154
No. of unique centers 2
156
Symmetry unique atoms
165
Units are Angstrom for bonds and degrees for angles
167
Type Name I J K L M Value
168
----------- -------- ----- ----- ----- ----- ----- ----------
169
1 Stretch 1 2 0.95697
170
2 Stretch 1 3 0.95697
171
3 Bend 2 1 3 104.51124
178
O 0.00000000 0.00000000 0.11715984
179
H -0.75672347 0.00000000 -0.46863937
180
H 0.75672347 0.00000000 -0.46863937
182
==============================================================================
183
internuclear distances
184
------------------------------------------------------------------------------
185
center one | center two | atomic units | a.u.
186
------------------------------------------------------------------------------
187
2 H | 1 O | 1.80841 | 1.80841
188
3 H | 1 O | 1.80841 | 1.80841
189
------------------------------------------------------------------------------
190
number of included internuclear distances: 2
191
==============================================================================
195
==============================================================================
197
------------------------------------------------------------------------------
198
center 1 | center 2 | center 3 | degrees
199
------------------------------------------------------------------------------
200
2 H | 1 O | 3 H | 104.51
201
------------------------------------------------------------------------------
202
number of included internuclear angles: 1
203
==============================================================================
207
Basis "ao basis" -> "" (cartesian)
211
Exponent Coefficients
212
-------------- ---------------------------------------------------------
213
1 S 5.48467170E+03 0.001831
214
1 S 8.25234950E+02 0.013950
215
1 S 1.88046960E+02 0.068445
216
1 S 5.29645000E+01 0.232714
217
1 S 1.68975700E+01 0.470193
218
1 S 5.79963530E+00 0.358521
220
2 S 1.55396160E+01 -0.110778
221
2 S 3.59993360E+00 -0.148026
222
2 S 1.01376180E+00 1.130767
224
3 P 1.55396160E+01 0.070874
225
3 P 3.59993360E+00 0.339753
226
3 P 1.01376180E+00 0.727159
228
4 S 2.70005800E-01 1.000000
230
5 P 2.70005800E-01 1.000000
232
6 D 8.00000000E-01 1.000000
236
Exponent Coefficients
237
-------------- ---------------------------------------------------------
238
1 S 1.87311370E+01 0.033495
239
1 S 2.82539370E+00 0.234727
240
1 S 6.40121700E-01 0.813757
242
2 S 1.61277800E-01 1.000000
246
Summary of "ao basis" -> "" (cartesian)
247
------------------------------------------------------------------------------
248
Tag Description Shells Functions and Types
249
---------------- ------------------------------ ------ ---------------------
262
ao basis = "ao basis"
269
input vectors = atomic
270
output vectors = ./h2o_1.movec
275
Summary of "ao basis" -> "ao basis" (cartesian)
276
------------------------------------------------------------------------------
277
Tag Description Shells Functions and Types
278
---------------- ------------------------------ ------ ---------------------
283
Symmetry analysis of basis
284
--------------------------
292
Forming initial guess at 0.0s
295
Superposition of Atomic Density Guess
296
-------------------------------------
298
Sum of atomic energies: -75.75081731
300
Non-variational initial energy
301
------------------------------
303
Total energy = -75.919952
304
1-e energy = -121.737767
305
2-e energy = 36.620616
310
Symmetry analysis of molecular orbitals - initial
311
-------------------------------------------------
313
Numbering of irreducible representations:
319
1 a1 2 a1 3 b1 4 a1 5 b2
320
6 a1 7 b1 8 b1 9 a1 10 b2
321
11 a1 12 b1 13 a1 14 a1 15 a2
324
Starting SCF solution at 0.1s
328
----------------------------------------------
329
Quadratically convergent ROHF
331
Convergence threshold : 1.000E-04
332
Maximum no. of iterations : 30
333
Final Fock-matrix accuracy: 1.000E-07
334
----------------------------------------------
337
#quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0%
340
Integral file = ./h2o_1_dat.aoints.0
341
Record size in doubles = 65536 No. of integs per rec = 43688
342
Max. records in memory = 2 Max. records in file = 1521
343
No. of bits per label = 8 No. of bits per value = 64
346
iter energy gnorm gmax time
347
----- ------------------- --------- --------- --------
348
1 -75.9747705720 8.31D-01 3.41D-01 0.1
349
2 -76.0080998407 1.84D-01 1.02D-01 0.1
350
3 -76.0104204895 4.08D-02 2.40D-02 0.1
351
4 -76.0105383770 1.63D-03 9.29D-04 0.1
352
5 -76.0105386160 2.29D-06 9.65D-07 0.1
358
Total SCF energy = -76.010538615958
359
One-electron energy = -123.058841737824
360
Two-electron energy = 37.851104681668
361
Nuclear repulsion energy = 9.197198440198
363
Time for solution = 0.0s
367
Symmetry analysis of molecular orbitals - final
368
-----------------------------------------------
370
Numbering of irreducible representations:
376
1 a1 2 a1 3 b1 4 a1 5 b2
377
6 a1 7 b1 8 b1 9 a1 10 b2
378
11 a1 12 b1 13 a1 14 a1 15 a2
400
ROHF Final Molecular Orbital Analysis
401
-------------------------------------
403
Vector 2 Occ=2.000000D+00 E=-1.341930D+00 Symmetry=a1
404
MO Center= 2.2D-16, -1.6D-17, -5.6D-02, r^2= 5.0D-01
405
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
406
----- ------------ --------------- ----- ------------ ---------------
407
2 0.475861 1 O s 6 0.439200 1 O s
410
Vector 3 Occ=2.000000D+00 E=-7.070590D-01 Symmetry=b1
411
MO Center= -1.6D-16, 1.5D-17, -1.0D-01, r^2= 7.7D-01
412
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
413
----- ------------ --------------- ----- ------------ ---------------
414
3 0.507652 1 O px 7 0.306488 1 O px
415
16 -0.230979 2 H s 18 0.230979 3 H s
417
Vector 4 Occ=2.000000D+00 E=-5.710706D-01 Symmetry=a1
418
MO Center= 2.4D-16, 2.7D-16, 1.7D-01, r^2= 6.9D-01
419
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
420
----- ------------ --------------- ----- ------------ ---------------
421
5 0.555445 1 O pz 9 0.403175 1 O pz
422
6 0.325537 1 O s 2 0.164592 1 O s
424
Vector 5 Occ=2.000000D+00 E=-4.979252D-01 Symmetry=b2
425
MO Center= -4.4D-17, -3.7D-16, 9.7D-02, r^2= 6.0D-01
426
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
427
----- ------------ --------------- ----- ------------ ---------------
428
4 0.639616 1 O py 8 0.511469 1 O py
430
Vector 6 Occ=0.000000D+00 E= 2.108019D-01 Symmetry=a1
431
MO Center= -1.6D-15, 1.5D-16, -6.5D-01, r^2= 2.6D+00
432
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
433
----- ------------ --------------- ----- ------------ ---------------
434
6 1.415543 1 O s 17 -1.041448 2 H s
435
19 -1.041448 3 H s 9 -0.508219 1 O pz
438
Vector 7 Occ=0.000000D+00 E= 3.042325D-01 Symmetry=b1
439
MO Center= 1.0D-15, 9.2D-33, -6.2D-01, r^2= 2.7D+00
440
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
441
----- ------------ --------------- ----- ------------ ---------------
442
17 1.395012 2 H s 19 -1.395012 3 H s
443
7 0.833804 1 O px 3 0.329272 1 O px
445
Vector 8 Occ=0.000000D+00 E= 1.022734D+00 Symmetry=b1
446
MO Center= 1.1D-16, 0.0D+00, -4.7D-02, r^2= 1.4D+00
447
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
448
----- ------------ --------------- ----- ------------ ---------------
449
16 0.838912 2 H s 18 -0.838912 3 H s
450
7 0.662617 1 O px 17 -0.459237 2 H s
451
19 0.459237 3 H s 12 0.343167 1 O dxz
453
Vector 9 Occ=0.000000D+00 E= 1.131842D+00 Symmetry=a1
454
MO Center= 3.5D-18, 4.9D-18, 2.0D-01, r^2= 1.6D+00
455
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
456
----- ------------ --------------- ----- ------------ ---------------
457
6 1.636694 1 O s 2 -0.921950 1 O s
458
9 0.708674 1 O pz 16 0.548807 2 H s
459
18 0.548807 3 H s 17 -0.474054 2 H s
460
19 -0.474054 3 H s 5 -0.419234 1 O pz
461
13 -0.387487 1 O dyy 15 -0.318052 1 O dzz
463
Vector 10 Occ=0.000000D+00 E= 1.167786D+00 Symmetry=b2
464
MO Center= -4.8D-17, -4.9D-16, 1.1D-01, r^2= 1.1D+00
465
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
466
----- ------------ --------------- ----- ------------ ---------------
467
8 -1.036049 1 O py 4 0.962745 1 O py
469
Vector 11 Occ=0.000000D+00 E= 1.171944D+00 Symmetry=a1
470
MO Center= 6.3D-16, 4.2D-16, -3.9D-02, r^2= 1.1D+00
471
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
472
----- ------------ --------------- ----- ------------ ---------------
473
5 0.761011 1 O pz 16 0.661200 2 H s
474
18 0.661200 3 H s 6 -0.462714 1 O s
475
9 -0.370411 1 O pz 17 -0.357348 2 H s
476
19 -0.357348 3 H s 10 0.249351 1 O dxx
478
Vector 12 Occ=0.000000D+00 E= 1.380936D+00 Symmetry=b1
479
MO Center= -6.2D-17, -4.2D-31, 5.7D-02, r^2= 1.4D+00
480
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
481
----- ------------ --------------- ----- ------------ ---------------
482
7 1.537091 1 O px 3 -1.037375 1 O px
483
17 0.915090 2 H s 19 -0.915090 3 H s
485
Vector 13 Occ=0.000000D+00 E= 1.434077D+00 Symmetry=a1
486
MO Center= -1.2D-16, -2.3D-18, -3.9D-01, r^2= 1.4D+00
487
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
488
----- ------------ --------------- ----- ------------ ---------------
489
6 3.574399 1 O s 2 -1.418425 1 O s
490
9 -1.174649 1 O pz 17 -0.784923 2 H s
491
19 -0.784923 3 H s 10 -0.644454 1 O dxx
492
5 0.506383 1 O pz 15 -0.402327 1 O dzz
493
16 -0.323132 2 H s 18 -0.323132 3 H s
495
Vector 14 Occ=0.000000D+00 E= 2.020054D+00 Symmetry=a1
496
MO Center= -1.3D-17, -7.0D-19, 1.6D-01, r^2= 6.2D-01
497
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
498
----- ------------ --------------- ----- ------------ ---------------
499
15 1.008815 1 O dzz 10 -0.580615 1 O dxx
500
13 -0.366779 1 O dyy 6 -0.227333 1 O s
502
Vector 15 Occ=0.000000D+00 E= 2.033721D+00 Symmetry=a2
503
MO Center= -8.8D-17, -2.5D-17, 1.2D-01, r^2= 6.1D-01
504
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
505
----- ------------ --------------- ----- ------------ ---------------
511
x = 0.00000000 y = 0.00000000 z = 0.09751021
513
moments of inertia (a.u.)
515
2.193637940261 0.000000000000 0.000000000000
516
0.000000000000 6.315440625261 0.000000000000
517
0.000000000000 0.000000000000 4.121802685000
519
Mulliken analysis of the total density
520
--------------------------------------
522
Atom Charge Shell Charges
523
----------- ------ -------------------------------------------------------
524
1 O 8 8.87 2.00 0.90 2.90 0.92 2.07 0.08
528
Multipole analysis of the density wrt the origin
529
------------------------------------------------
531
L x y z total open nuclear
532
- - - - ----- ---- -------
533
0 0 0 0 0.000000 0.000000 10.000000
535
1 1 0 0 0.000000 0.000000 0.000000
536
1 0 1 0 0.000000 0.000000 0.000000
537
1 0 0 1 -0.875294 0.000000 0.000000
539
2 2 0 0 -3.071804 0.000000 4.089800
540
2 1 1 0 0.000000 0.000000 0.000000
541
2 1 0 1 0.000000 0.000000 0.000000
542
2 0 2 0 -5.372335 0.000000 0.000000
543
2 0 1 1 0.000000 0.000000 0.000000
544
2 0 0 2 -4.444599 0.000000 1.960718
547
Parallel integral file used 1 records with 0 large values
549
NWChem Gradients Module
550
-----------------------
563
atom coordinates gradient
565
1 O 0.000000 0.000000 0.221400 0.000000 0.000000 0.014490
566
2 H -1.430000 0.000000 -0.885600 -0.007296 0.000000 -0.007245
567
3 H 1.430000 0.000000 -0.885600 0.007296 0.000000 -0.007245
569
----------------------------------------
570
| Time | 1-e(secs) | 2-e(secs) |
571
----------------------------------------
572
| CPU | 0.00 | 0.05 |
573
----------------------------------------
574
| WALL | 0.00 | 0.05 |
575
----------------------------------------
577
Task times cpu: 0.1s wall: 0.2s
578
Summary of allocated global arrays
579
-----------------------------------
580
No active global arrays
584
GA Statistics for process 0
585
------------------------------
587
create destroy get put acc scatter gather read&inc
588
calls: 313 313 4905 1429 1749 0 0 0
589
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
590
bytes total: 1.35e+06 7.64e+05 4.39e+05 0.00e+00 0.00e+00 0.00e+00
591
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
592
Max memory consumed for GA by this process: 39432 bytes
593
MA_summarize_allocated_blocks: starting scan ...
594
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
597
allocation statistics:
600
current number of blocks 0 0
601
maximum number of blocks 19 29
602
current total bytes 0 0
603
maximum total bytes 1059848 22509336
604
maximum total K-bytes 1060 22510
605
maximum total M-bytes 2 23
617
Please cite the following reference when publishing
618
results obtained with NWChem:
620
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
621
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
622
E. Apra, T.L. Windus, W.A. de Jong
623
"NWChem: a comprehensive and scalable open-source
624
solution for large scale molecular simulations"
625
Comput. Phys. Commun. 181, 1477 (2010)
626
doi:10.1016/j.cpc.2010.04.018
628
AUTHORS & CONTRIBUTORS
629
----------------------
630
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
631
M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond,
632
J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols,
633
R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith,
634
J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
635
M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
636
E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
637
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
638
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
639
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
640
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
641
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann,
642
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
645
Total times cpu: 0.2s wall: 0.2s