1
executing mpirun -np 2 /home/marat/codes/nwchem/bin/LINUX64/nwchem prop_gcube.nw < /dev/null > prop_gcube.out
2
****************************************
3
Date: Mon Jun 18 11:09:21 PDT 2012
6
****************************************
7
argument 1 = prop_gcube.nw
11
============================== echo of input deck ==============================
20
geometry nocenter noautoz noautosym
21
Na -0.00000000 0.00000000 -0.70428494
22
Cl 0.00000000 -0.00000000 1.70428494
30
#electric field would be written out to nacl.elf.cube file
33
#rmax : 4.000 4.000 5.704
34
#rmin :-4.000 -4.000 -4.704
43
#electrostatic potential would be written to esp-pad.cube file
44
# with the same parameters as above
48
grid pad 4.0 ngrid 20 output esp-pad.cube
53
#illustrating explicit specification of minumum box coordinates
57
grid pad 4.0 rmax 4.000 4.000 5.704 ngrid 20
62
================================================================================
69
Northwest Computational Chemistry Package (NWChem) 6.1.1
70
--------------------------------------------------------
73
Environmental Molecular Sciences Laboratory
74
Pacific Northwest National Laboratory
77
Copyright (c) 1994-2010
78
Pacific Northwest National Laboratory
79
Battelle Memorial Institute
81
NWChem is an open-source computational chemistry package
82
distributed under the terms of the
83
Educational Community License (ECL) 2.0
84
A copy of the license is included with this distribution
85
in the LICENSE.TXT file
90
This software and its documentation were developed at the
91
EMSL at Pacific Northwest National Laboratory, a multiprogram
92
national laboratory, operated for the U.S. Department of Energy
93
by Battelle under Contract Number DE-AC05-76RL01830. Support
94
for this work was provided by the Department of Energy Office
95
of Biological and Environmental Research, Office of Basic
96
Energy Sciences, and the Office of Advanced Scientific Computing.
103
program = /home/marat/codes/nwchem/bin/LINUX64/nwchem
104
date = Mon Jun 18 11:09:22 2012
106
compiled = Mon_Jun_18_10:55:41_2012
107
source = /home/marat/codes/nwchem
108
nwchem branch = Development
109
nwchem revision = 22561M
111
input = prop_gcube.nw
113
data base = ./nacl.db
123
heap = 65536001 doubles = 500.0 Mbytes
124
stack = 65536001 doubles = 500.0 Mbytes
125
global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack)
126
total = 262144002 doubles = 2000.0 Mbytes
131
Directory information
132
---------------------
145
Scaling coordinates for geometry "geometry" by 1.889725989
146
(inverse scale = 0.529177249)
150
Geometry "geometry" -> ""
151
-------------------------
153
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
156
---- ---------------- ---------- -------------- -------------- --------------
157
1 Na 11.0000 0.00000000 0.00000000 -0.70428494
158
2 Cl 17.0000 0.00000000 0.00000000 1.70428494
167
Effective nuclear repulsion energy (a.u.) 41.0850216075
169
Nuclear Dipole moment (a.u.)
170
----------------------------
172
---------------- ---------------- ----------------
173
0.0000000000 0.0000000000 40.1107751328
180
Na 0.00000000 0.00000000 -0.70428494
181
Cl 0.00000000 0.00000000 1.70428494
183
==============================================================================
184
internuclear distances
185
------------------------------------------------------------------------------
186
center one | center two | atomic units | angstroms
187
------------------------------------------------------------------------------
188
2 Cl | 1 Na | 4.55154 | 2.40857
189
------------------------------------------------------------------------------
190
number of included internuclear distances: 1
191
==============================================================================
197
Summary of "ao basis" -> "" (cartesian)
198
------------------------------------------------------------------------------
199
Tag Description Shells Functions and Types
200
---------------- ------------------------------ ------ ---------------------
201
* 6-31g* on all atoms
204
NWChem Property Module
205
----------------------
208
itol2e modified to match energy
209
convergence criterion.
215
Basis "ao basis" -> "ao basis" (cartesian)
219
Exponent Coefficients
220
-------------- ---------------------------------------------------------
221
1 S 9.99320000E+03 0.001938
222
1 S 1.49989000E+03 0.014807
223
1 S 3.41951000E+02 0.072706
224
1 S 9.46797000E+01 0.252629
225
1 S 2.97345000E+01 0.493242
226
1 S 1.00063000E+01 0.313169
228
2 S 1.50963000E+02 -0.003542
229
2 S 3.55878000E+01 -0.043959
230
2 S 1.11683000E+01 -0.109752
231
2 S 3.90201000E+00 0.187398
232
2 S 1.38177000E+00 0.646699
233
2 S 4.66382000E-01 0.306058
235
3 P 1.50963000E+02 0.005002
236
3 P 3.55878000E+01 0.035511
237
3 P 1.11683000E+01 0.142825
238
3 P 3.90201000E+00 0.338620
239
3 P 1.38177000E+00 0.451579
240
3 P 4.66382000E-01 0.273271
242
4 S 4.97966000E-01 -0.248503
243
4 S 8.43530000E-02 -0.131704
244
4 S 6.66350000E-02 1.233520
246
5 P 4.97966000E-01 -0.023023
247
5 P 8.43530000E-02 0.950359
248
5 P 6.66350000E-02 0.059858
250
6 S 2.59544000E-02 1.000000
252
7 P 2.59544000E-02 1.000000
254
8 D 1.75000000E-01 1.000000
258
Exponent Coefficients
259
-------------- ---------------------------------------------------------
260
1 S 2.51801000E+04 0.001833
261
1 S 3.78035000E+03 0.014034
262
1 S 8.60474000E+02 0.069097
263
1 S 2.42145000E+02 0.237452
264
1 S 7.73349000E+01 0.483034
265
1 S 2.62470000E+01 0.339856
267
2 S 4.91765000E+02 -0.002297
268
2 S 1.16984000E+02 -0.030714
269
2 S 3.74153000E+01 -0.112528
270
2 S 1.37834000E+01 0.045016
271
2 S 5.45215000E+00 0.589353
272
2 S 2.22588000E+00 0.465206
274
3 P 4.91765000E+02 0.003989
275
3 P 1.16984000E+02 0.030318
276
3 P 3.74153000E+01 0.129880
277
3 P 1.37834000E+01 0.327951
278
3 P 5.45215000E+00 0.453527
279
3 P 2.22588000E+00 0.252154
281
4 S 3.18649000E+00 -0.251830
282
4 S 1.14427000E+00 0.061589
283
4 S 4.20377000E-01 1.060180
285
5 P 3.18649000E+00 -0.014299
286
5 P 1.14427000E+00 0.323572
287
5 P 4.20377000E-01 0.743507
289
6 S 1.42657000E-01 1.000000
291
7 P 1.42657000E-01 1.000000
293
8 D 7.50000000E-01 1.000000
297
Summary of "ao basis" -> "ao basis" (cartesian)
298
------------------------------------------------------------------------------
299
Tag Description Shells Functions and Types
300
---------------- ------------------------------ ------ ---------------------
301
Na 6-31g* 8 19 4s3p1d
302
Cl 6-31g* 8 19 4s3p1d
305
Caching 1-el integrals
306
itol2e modified to match energy
307
convergence criterion.
311
SCF calculation type: DFT
312
Wavefunction type: closed shell.
314
No. of electrons : 28
319
Use of symmetry is: off; symmetry adaption is: off
320
Maximum number of iterations: 30
321
AO basis - number of functions: 38
323
Convergence on energy requested: 1.00D-07
324
Convergence on density requested: 1.00D-05
325
Convergence on gradient requested: 5.00D-04
329
Slater Exchange Functional 1.000 local
330
VWN V Correlation Functional 1.000 local
334
Grid used for XC integration: fine
335
Radial quadrature: Mura-Knowles
336
Angular quadrature: Lebedev.
337
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
338
--- ---------- --------- --------- ---------
342
Number of quadrature shells: 246
343
Spatial weights used: Erf1
345
Convergence Information
346
-----------------------
347
Convergence aids based upon iterative change in
348
total energy or number of iterations.
349
Levelshifting, if invoked, occurs when the
350
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
351
DIIS, if invoked, will attempt to extrapolate
352
using up to (NFOCK): 10 stored Fock matrices.
354
Damping( 0%) Levelshifting(0.5) DIIS
355
--------------- ------------------- ---------------
356
dE on: start ASAP start
357
dE off: 2 iters 30 iters 30 iters
360
Screening Tolerance Information
361
-------------------------------
362
Density screening/tol_rho: 1.00D-11
363
AO Gaussian exp screening on grid/accAOfunc: 16
364
CD Gaussian exp screening on grid/accCDfunc: 20
365
XC Gaussian exp screening on grid/accXCfunc: 20
366
Schwarz screening/accCoul: 1.00D-08
369
Superposition of Atomic Density Guess
370
-------------------------------------
372
Sum of atomic energies: -621.29197475
374
Non-variational initial energy
375
------------------------------
377
Total energy = -621.164259
378
1-e energy = -944.511020
379
2-e energy = 282.261739
383
Time after variat. SCF: 0.5
384
Time prior to 1st pass: 0.5
386
#quartets = 8.905D+03 #integrals = 7.802D+04 #direct = 0.0% #cached =100.0%
389
Integral file = ./nacl.aoints.0
390
Record size in doubles = 65536 No. of integs per rec = 43688
391
Max. records in memory = 6 Max. records in file = 87845
392
No. of bits per label = 8 No. of bits per value = 64
395
File balance: exchanges= 0 moved= 0 time= 0.0
398
Grid_pts file = ./nacl.gridpts.0
399
Record size in doubles = 12289 No. of grid_pts per rec = 3070
400
Max. records in memory = 35 Max. recs in file = 468477
403
Memory utilization after 1st SCF pass:
404
Heap Space remaining (MW): 64.71 64710148
405
Stack Space remaining (MW): 65.54 65535697
407
convergence iter energy DeltaE RMS-Dens Diis-err time
408
---------------- ----- ----------------- --------- --------- --------- ------
409
d= 0,ls=0.0,diis 1 -620.1552871929 -6.61D+02 3.98D-02 6.44D-01 1.2
410
d= 0,ls=0.0,diis 2 -620.0317563162 1.24D-01 3.35D-02 9.30D-01 1.4
411
d= 0,ls=0.0,diis 3 -620.1777209161 -1.46D-01 9.53D-03 1.08D-01 1.6
412
d= 0,ls=0.0,diis 4 -620.1976008753 -1.99D-02 1.68D-03 3.15D-04 1.9
413
d= 0,ls=0.0,diis 5 -620.1977159702 -1.15D-04 3.58D-04 1.66D-04 2.1
414
d= 0,ls=0.0,diis 6 -620.1977446088 -2.86D-05 9.48D-05 1.39D-05 2.3
415
d= 0,ls=0.0,diis 7 -620.1977469498 -2.34D-06 8.54D-06 1.20D-07 2.5
416
d= 0,ls=0.0,diis 8 -620.1977469690 -1.93D-08 1.10D-06 1.37D-09 2.8
419
Total DFT energy = -620.197746969026
420
One electron energy = -946.817804920243
421
Coulomb energy = 325.910385037986
422
Exchange-Corr. energy = -40.375348694256
423
Nuclear repulsion energy = 41.085021607487
425
Numeric. integr. density = 27.999999982445
427
Total iterative time = 2.3s
431
DFT Final Molecular Orbital Analysis
432
------------------------------------
434
Vector 4 Occ=2.000000D+00 E=-6.880404D+00
435
MO Center= -3.1D-13, -1.6D-13, 1.7D+00, r^2= 5.8D-02
436
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
437
----- ------------ --------------- ----- ------------ ---------------
440
Vector 5 Occ=2.000000D+00 E=-6.878129D+00
441
MO Center= 1.5D-12, -1.7D-12, 1.7D+00, r^2= 5.8D-02
442
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
443
----- ------------ --------------- ----- ------------ ---------------
444
23 0.731272 2 Cl py 22 -0.667030 2 Cl px
446
Vector 6 Occ=2.000000D+00 E=-6.878129D+00
447
MO Center= 1.3D-12, 1.3D-12, 1.7D+00, r^2= 5.8D-02
448
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
449
----- ------------ --------------- ----- ------------ ---------------
450
22 0.731272 2 Cl px 23 0.667030 2 Cl py
452
Vector 7 Occ=2.000000D+00 E=-2.090406D+00
453
MO Center= -1.0D-12, 1.2D-12, -7.1D-01, r^2= 2.1D-01
454
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
455
----- ------------ --------------- ----- ------------ ---------------
456
2 1.025741 1 Na s 1 -0.247698 1 Na s
458
Vector 8 Occ=2.000000D+00 E=-1.089206D+00
459
MO Center= -8.7D-13, 9.1D-13, -7.0D-01, r^2= 2.4D-01
460
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
461
----- ------------ --------------- ----- ------------ ---------------
462
4 0.718179 1 Na py 3 -0.688589 1 Na px
464
Vector 9 Occ=2.000000D+00 E=-1.089206D+00
465
MO Center= -3.8D-14, 8.4D-14, -7.0D-01, r^2= 2.4D-01
466
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
467
----- ------------ --------------- ----- ------------ ---------------
468
3 0.718179 1 Na px 4 0.688589 1 Na py
470
Vector 10 Occ=2.000000D+00 E=-1.087213D+00
471
MO Center= 1.6D-12, -1.9D-12, -6.9D-01, r^2= 2.4D-01
472
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
473
----- ------------ --------------- ----- ------------ ---------------
476
Vector 11 Occ=2.000000D+00 E=-6.124929D-01
477
MO Center= -8.1D-11, 2.1D-12, 1.7D+00, r^2= 8.3D-01
478
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
479
----- ------------ --------------- ----- ------------ ---------------
480
25 0.768609 2 Cl s 21 -0.390513 2 Cl s
483
Vector 12 Occ=2.000000D+00 E=-2.085915D-01
484
MO Center= 1.4D-11, 4.1D-11, 1.6D+00, r^2= 1.6D+00
485
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
486
----- ------------ --------------- ----- ------------ ---------------
487
28 0.664824 2 Cl pz 32 0.338561 2 Cl pz
488
6 -0.269284 1 Na s 24 -0.266109 2 Cl pz
490
Vector 13 Occ=2.000000D+00 E=-1.882848D-01
491
MO Center= 1.7D-11, -4.5D-11, 1.6D+00, r^2= 1.4D+00
492
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
493
----- ------------ --------------- ----- ------------ ---------------
494
27 0.497445 2 Cl py 26 -0.468469 2 Cl px
495
31 0.301708 2 Cl py 30 -0.284133 2 Cl px
496
23 -0.199088 2 Cl py 22 0.187491 2 Cl px
498
Vector 14 Occ=2.000000D+00 E=-1.882848D-01
499
MO Center= -9.2D-11, -7.3D-11, 1.6D+00, r^2= 1.4D+00
500
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
501
----- ------------ --------------- ----- ------------ ---------------
502
26 0.497445 2 Cl px 27 0.468469 2 Cl py
503
30 0.301708 2 Cl px 31 0.284133 2 Cl py
504
22 -0.199088 2 Cl px 23 -0.187491 2 Cl py
506
Vector 15 Occ=0.000000D+00 E=-8.237669D-02
507
MO Center= -5.9D-12, 7.1D-11, -1.5D+00, r^2= 5.6D+00
508
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
509
----- ------------ --------------- ----- ------------ ---------------
510
10 0.567359 1 Na s 6 0.377731 1 Na s
511
9 -0.234300 1 Na pz 28 0.176110 2 Cl pz
512
2 -0.169373 1 Na s 13 -0.158280 1 Na pz
514
Vector 16 Occ=0.000000D+00 E=-6.411494D-03
515
MO Center= -3.1D-11, 4.6D-11, -8.0D-01, r^2= 1.1D+01
516
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
517
----- ------------ --------------- ----- ------------ ---------------
518
11 -0.556318 1 Na px 12 0.557469 1 Na py
519
7 -0.224128 1 Na px 8 0.224592 1 Na py
521
Vector 17 Occ=0.000000D+00 E=-6.411494D-03
522
MO Center= -5.3D-09, -5.3D-09, -8.0D-01, r^2= 1.1D+01
523
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
524
----- ------------ --------------- ----- ------------ ---------------
525
11 0.557469 1 Na px 12 0.556318 1 Na py
526
7 0.224592 1 Na px 8 0.224128 1 Na py
528
Vector 18 Occ=0.000000D+00 E= 1.778145D-02
529
MO Center= 2.9D-09, 2.8D-09, -4.4D-01, r^2= 1.4D+01
530
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
531
----- ------------ --------------- ----- ------------ ---------------
532
13 1.066376 1 Na pz 6 0.482940 1 Na s
533
29 -0.390020 2 Cl s 25 -0.180367 2 Cl s
535
Vector 19 Occ=0.000000D+00 E= 6.082320D-02
536
MO Center= -4.0D-09, -3.9D-09, -1.6D+00, r^2= 1.4D+01
537
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
538
----- ------------ --------------- ----- ------------ ---------------
539
6 3.139978 1 Na s 10 -2.342268 1 Na s
540
9 -0.576813 1 Na pz 14 -0.464855 1 Na dxx
541
17 -0.464855 1 Na dyy 19 -0.454928 1 Na dzz
542
13 0.288140 1 Na pz 29 0.154234 2 Cl s
544
Vector 20 Occ=0.000000D+00 E= 1.068636D-01
545
MO Center= 3.5D-11, -2.8D-11, -6.9D-01, r^2= 1.1D+01
546
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
547
----- ------------ --------------- ----- ------------ ---------------
548
7 -0.954582 1 Na px 8 0.955246 1 Na py
549
11 0.782583 1 Na px 12 -0.783128 1 Na py
551
Vector 21 Occ=0.000000D+00 E= 1.068636D-01
552
MO Center= 1.2D-09, 1.2D-09, -6.9D-01, r^2= 1.1D+01
553
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
554
----- ------------ --------------- ----- ------------ ---------------
555
7 0.955246 1 Na px 8 0.954582 1 Na py
556
11 -0.783128 1 Na px 12 -0.782583 1 Na py
558
Vector 22 Occ=0.000000D+00 E= 1.549498D-01
559
MO Center= 4.7D-09, 4.6D-09, -8.7D-03, r^2= 9.1D+00
560
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
561
----- ------------ --------------- ----- ------------ ---------------
562
6 1.889282 1 Na s 9 1.571263 1 Na pz
563
10 -0.978633 1 Na s 13 -0.943165 1 Na pz
564
32 0.506866 2 Cl pz 29 -0.406155 2 Cl s
565
19 -0.388414 1 Na dzz 28 0.246435 2 Cl pz
566
5 -0.171543 1 Na pz 14 -0.162673 1 Na dxx
568
Vector 23 Occ=0.000000D+00 E= 3.134801D-01
569
MO Center= -3.7D-10, -3.1D-10, -7.0D-01, r^2= 2.8D+00
570
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
571
----- ------------ --------------- ----- ------------ ---------------
574
Vector 24 Occ=0.000000D+00 E= 3.134801D-01
575
MO Center= -2.1D-10, -1.4D-10, -7.0D-01, r^2= 2.8D+00
576
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
577
----- ------------ --------------- ----- ------------ ---------------
578
14 0.864815 1 Na dxx 17 -0.864815 1 Na dyy
580
Vector 25 Occ=0.000000D+00 E= 3.146204D-01
581
MO Center= 2.1D-10, 1.4D-10, -4.8D-01, r^2= 3.1D+00
582
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
583
----- ------------ --------------- ----- ------------ ---------------
584
16 -1.200951 1 Na dxz 18 1.203764 1 Na dyz
585
26 0.212981 2 Cl px 27 -0.213480 2 Cl py
586
35 0.152226 2 Cl dxz 37 -0.152583 2 Cl dyz
588
Vector 26 Occ=0.000000D+00 E= 3.146204D-01
589
MO Center= 4.5D-10, 3.7D-10, -4.8D-01, r^2= 3.1D+00
590
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
591
----- ------------ --------------- ----- ------------ ---------------
592
16 1.203764 1 Na dxz 18 1.200951 1 Na dyz
593
26 -0.213480 2 Cl px 27 -0.212981 2 Cl py
594
35 -0.152583 2 Cl dxz 37 -0.152226 2 Cl dyz
596
Vector 27 Occ=0.000000D+00 E= 3.896060D-01
597
MO Center= -4.8D-12, 2.5D-11, 6.2D-01, r^2= 6.5D+00
598
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
599
----- ------------ --------------- ----- ------------ ---------------
600
19 1.974070 1 Na dzz 6 -1.869674 1 Na s
601
32 1.210405 2 Cl pz 9 1.079474 1 Na pz
602
25 -0.554669 2 Cl s 14 0.528190 1 Na dxx
603
17 0.528190 1 Na dyy 13 -0.415361 1 Na pz
604
10 0.402321 1 Na s 29 -0.204062 2 Cl s
606
Vector 28 Occ=0.000000D+00 E= 4.718773D-01
607
MO Center= -5.2D-10, -3.6D-10, -2.1D-01, r^2= 1.0D+01
608
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
609
----- ------------ --------------- ----- ------------ ---------------
610
6 6.851888 1 Na s 14 -2.490095 1 Na dxx
611
17 -2.490095 1 Na dyy 10 -2.143076 1 Na s
612
19 -1.993081 1 Na dzz 25 -0.646153 2 Cl s
613
29 0.505194 2 Cl s 9 0.197999 1 Na pz
614
32 0.189004 2 Cl pz 2 0.179299 1 Na s
616
Vector 29 Occ=0.000000D+00 E= 5.226455D-01
617
MO Center= 3.5D-11, -1.6D-10, 1.7D+00, r^2= 3.2D+00
618
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
619
----- ------------ --------------- ----- ------------ ---------------
620
31 1.361630 2 Cl py 27 -1.146311 2 Cl py
621
18 -0.584874 1 Na dyz 23 0.295093 2 Cl py
622
30 -0.225990 2 Cl px 37 0.198671 2 Cl dyz
623
26 0.190253 2 Cl px 8 -0.160177 1 Na py
629
x = 0.00000000 y = 0.00000000 z = 1.41522497
631
moments of inertia (a.u.)
633
287.352153235837 0.000000000000 0.000000000000
634
0.000000000000 287.352153235837 0.000000000000
635
0.000000000000 0.000000000000 0.000000000000
637
Multipole analysis of the density
638
---------------------------------
640
L x y z total alpha beta nuclear
641
- - - - ----- ----- ---- -------
642
0 0 0 0 0.000000 -14.000000 -14.000000 28.000000
644
1 1 0 0 0.000000 0.000000 0.000000 0.000000
645
1 0 1 0 0.000000 0.000000 0.000000 0.000000
646
1 0 0 1 -3.360057 -21.735416 -21.735416 40.110775
648
2 2 0 0 -14.540453 -7.270227 -7.270227 0.000000
649
2 1 1 0 0.000000 0.000000 0.000000 0.000000
650
2 1 0 1 0.000000 0.000000 0.000000 0.000000
651
2 0 2 0 -14.540453 -7.270227 -7.270227 0.000000
652
2 0 1 1 0.000000 0.000000 0.000000 0.000000
653
2 0 0 2 -17.764307 -106.790330 -106.790330 195.816354
656
Parallel integral file used 2 records with 0 large values
663
1 a.u. = 0.171524 10**(-8) dyn/esu
665
PARAMETERS of gaussian cube file
666
--------------------------------
667
step : 0.796 0.796 1.035
670
rmax : 4.000 4.000 5.704
671
rmin :-4.000 -4.000 -4.704
672
------------------------------------------------
673
writing total electric field to nacl.elf.cube
674
---------------------------------------------
676
Task times cpu: 12.2s wall: 12.6s
683
NWChem Property Module
684
----------------------
687
itol2e modified to match energy
688
convergence criterion.
695
The DFT is already converged
697
Total DFT energy = -620.197746969026
699
PARAMETERS of gaussian cube file
700
--------------------------------
701
step : 0.796 0.796 1.035
704
rmax : 4.000 4.000 5.704
705
rmin :-4.000 -4.000 -4.704
706
------------------------------------------------
707
writing esp potential to esp-pad.cube
708
-------------------------------------
710
Task times cpu: 4.7s wall: 4.8s
717
NWChem Property Module
718
----------------------
721
itol2e modified to match energy
722
convergence criterion.
729
The DFT is already converged
731
Total DFT energy = -620.197746969026
733
PARAMETERS of gaussian cube file
734
--------------------------------
735
step : 0.796 0.796 1.035
738
rmax : 4.000 4.000 5.704
739
rmin :-4.000 -4.000 -4.704
740
------------------------------------------------
741
writing esp potential to esp-pad.cube
742
-------------------------------------
744
Task times cpu: 4.6s wall: 4.7s
745
Summary of allocated global arrays
746
-----------------------------------
747
No active global arrays
751
GA Statistics for process 0
752
------------------------------
754
create destroy get put acc scatter gather read&inc
755
calls: 136 136 2515 761 933 0 0 213
756
number of processes/call 1.01e+00 1.03e+00 1.03e+00 0.00e+00 0.00e+00
757
bytes total: 6.16e+06 1.44e+06 3.48e+06 0.00e+00 0.00e+00 1.70e+03
758
bytes remote: 1.54e+05 9.15e+04 1.12e+05 0.00e+00 0.00e+00 0.00e+00
759
Max memory consumed for GA by this process: 416480 bytes
760
MA_summarize_allocated_blocks: starting scan ...
761
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
764
allocation statistics:
767
current number of blocks 0 0
768
maximum number of blocks 23 45
769
current total bytes 0 0
770
maximum total bytes 6606824 22511016
771
maximum total K-bytes 6607 22512
772
maximum total M-bytes 7 23
784
Please cite the following reference when publishing
785
results obtained with NWChem:
787
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
788
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
789
E. Apra, T.L. Windus, W.A. de Jong
790
"NWChem: a comprehensive and scalable open-source
791
solution for large scale molecular simulations"
792
Comput. Phys. Commun. 181, 1477 (2010)
793
doi:10.1016/j.cpc.2010.04.018
795
AUTHORS & CONTRIBUTORS
796
----------------------
797
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
798
M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond,
799
J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols,
800
R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith,
801
J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
802
M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
803
E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
804
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
805
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
806
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
807
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
808
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann,
809
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
812
Total times cpu: 21.5s wall: 23.1s