1
argument 1 = h2o_bnl2007_tddft.nw
5
============================== echo of input deck ==============================
9
geometry noautoz noautosym units angstrom
10
O 0.000000 0.119088 0.000000
11
H 0.759830 -0.476352 0.000000
12
H -0.759830 -0.476350 0.000000
20
O library "Ahlrichs Coulomb Fitting"
21
H library "Ahlrichs Coulomb Fitting"
28
xc xbnl07 0.90 lyp 1.00 hfexch 1.00
29
cam 0.5 cam_alpha 0.0 cam_beta 1.0
44
================================================================================
51
Northwest Computational Chemistry Package (NWChem) 6.1
52
------------------------------------------------------
55
Environmental Molecular Sciences Laboratory
56
Pacific Northwest National Laboratory
59
Copyright (c) 1994-2010
60
Pacific Northwest National Laboratory
61
Battelle Memorial Institute
63
NWChem is an open-source computational chemistry package
64
distributed under the terms of the
65
Educational Community License (ECL) 2.0
66
A copy of the license is included with this distribution
67
in the LICENSE.TXT file
72
This software and its documentation were developed at the
73
EMSL at Pacific Northwest National Laboratory, a multiprogram
74
national laboratory, operated for the U.S. Department of Energy
75
by Battelle under Contract Number DE-AC05-76RL01830. Support
76
for this work was provided by the Department of Energy Office
77
of Biological and Environmental Research, Office of Basic
78
Energy Sciences, and the Office of Advanced Scientific Computing.
85
program = ../../../bin/LINUX64/nwchem
86
date = Tue Jan 10 15:11:48 2012
88
compiled = Tue_Jan_10_11:40:32_2012
89
source = /home/niri/nwchem/nwchem-6.1
91
input = h2o_bnl2007_tddft.nw
103
heap = 13107201 doubles = 100.0 Mbytes
104
stack = 13107201 doubles = 100.0 Mbytes
105
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
106
total = 52428802 doubles = 400.0 Mbytes
111
Directory information
112
---------------------
125
Scaling coordinates for geometry "geometry" by 1.889725989
126
(inverse scale = 0.529177249)
130
Geometry "geometry" -> ""
131
-------------------------
133
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
136
---- ---------------- ---------- -------------- -------------- --------------
137
1 O 8.0000 0.00000000 0.11908780 0.00000000
138
2 H 1.0000 0.75983000 -0.47635220 0.00000000
139
3 H 1.0000 -0.75983000 -0.47635020 0.00000000
148
Effective nuclear repulsion energy (a.u.) 9.1190166238
150
Nuclear Dipole moment (a.u.)
151
----------------------------
153
---------------- ---------------- ----------------
154
0.0000000000 0.0000000000 0.0000000000
161
O 0.00000000 0.11908780 0.00000000
162
H 0.75983000 -0.47635220 0.00000000
163
H -0.75983000 -0.47635020 0.00000000
165
==============================================================================
166
internuclear distances
167
------------------------------------------------------------------------------
168
center one | center two | atomic units | angstroms
169
------------------------------------------------------------------------------
170
2 H | 1 O | 1.82424 | 0.96534
171
3 H | 1 O | 1.82423 | 0.96534
172
------------------------------------------------------------------------------
173
number of included internuclear distances: 2
174
==============================================================================
178
==============================================================================
180
------------------------------------------------------------------------------
181
center 1 | center 2 | center 3 | degrees
182
------------------------------------------------------------------------------
183
2 H | 1 O | 3 H | 103.83
184
------------------------------------------------------------------------------
185
number of included internuclear angles: 1
186
==============================================================================
190
library name resolved from: environment
191
library file name is: </home/niri/nwchem/nwchem-6.1/src/basis/libraries/>
195
Summary of "ao basis" -> "" (spherical)
196
------------------------------------------------------------------------------
197
Tag Description Shells Functions and Types
198
---------------- ------------------------------ ------ ---------------------
199
* cc-pvtz on all atoms
202
library name resolved from: environment
203
library file name is: </home/niri/nwchem/nwchem-6.1/src/basis/libraries/>
205
Basis "cd basis" -> "" (cartesian)
209
Exponent Coefficients
210
-------------- ---------------------------------------------------------
211
1 S 9.57843253E+02 0.562496
212
1 S 2.81967425E+02 1.491090
213
1 S 9.01998320E+01 3.865477
215
2 S 3.11382990E+01 1.000000
217
3 S 1.14937320E+01 1.000000
219
4 S 4.48404900E+00 1.000000
221
5 S 1.82350400E+00 1.000000
223
6 S 7.60903000E-01 1.000000
225
7 S 3.20292000E-01 1.000000
227
8 P 6.14708863E-01 1.000000
229
9 P 1.47530127E+00 1.000000
231
10 P 3.69562968E+00 1.000000
233
11 D 7.65267200E+00 1.000000
235
12 D 2.21786800E+00 1.000000
237
13 D 6.82337000E-01 1.000000
239
14 F 2.19178082E+00 1.000000
243
Exponent Coefficients
244
-------------- ---------------------------------------------------------
245
1 S 9.30813000E+00 0.034466
246
1 S 2.30671800E+00 0.122534
248
2 S 7.52012000E-01 1.000000
250
3 S 2.73978000E-01 1.000000
252
4 P 2.03270400E+00 1.000000
254
5 P 7.90252000E-01 1.000000
256
6 D 2.01954800E+00 1.000000
260
Summary of "cd basis" -> "" (cartesian)
261
------------------------------------------------------------------------------
262
Tag Description Shells Functions and Types
263
---------------- ------------------------------ ------ ---------------------
264
O Ahlrichs Coulomb Fitting 14 44 7s3p3d1f
265
H Ahlrichs Coulomb Fitting 6 15 3s2p1d
273
Basis "ao basis" -> "ao basis" (spherical)
277
Exponent Coefficients
278
-------------- ---------------------------------------------------------
279
1 S 1.53300000E+04 0.000508
280
1 S 2.29900000E+03 0.003929
281
1 S 5.22400000E+02 0.020243
282
1 S 1.47300000E+02 0.079181
283
1 S 4.75500000E+01 0.230687
284
1 S 1.67600000E+01 0.433118
285
1 S 6.20700000E+00 0.350260
286
1 S 6.88200000E-01 -0.008154
288
2 S 1.53300000E+04 -0.000115
289
2 S 2.29900000E+03 -0.000895
290
2 S 5.22400000E+02 -0.004636
291
2 S 1.47300000E+02 -0.018724
292
2 S 4.75500000E+01 -0.058463
293
2 S 1.67600000E+01 -0.136463
294
2 S 6.20700000E+00 -0.175740
295
2 S 6.88200000E-01 0.603418
297
3 S 1.75200000E+00 1.000000
299
4 S 2.38400000E-01 1.000000
301
5 P 3.44600000E+01 0.015928
302
5 P 7.74900000E+00 0.099740
303
5 P 2.28000000E+00 0.310492
305
6 P 7.15600000E-01 1.000000
307
7 P 2.14000000E-01 1.000000
309
8 D 2.31400000E+00 1.000000
311
9 D 6.45000000E-01 1.000000
313
10 F 1.42800000E+00 1.000000
317
Exponent Coefficients
318
-------------- ---------------------------------------------------------
319
1 S 3.38700000E+01 0.006068
320
1 S 5.09500000E+00 0.045308
321
1 S 1.15900000E+00 0.202822
323
2 S 3.25800000E-01 1.000000
325
3 S 1.02700000E-01 1.000000
327
4 P 1.40700000E+00 1.000000
329
5 P 3.88000000E-01 1.000000
331
6 D 1.05700000E+00 1.000000
335
Summary of "ao basis" -> "ao basis" (spherical)
336
------------------------------------------------------------------------------
337
Tag Description Shells Functions and Types
338
---------------- ------------------------------ ------ ---------------------
339
O cc-pvtz 10 30 4s3p2d1f
340
H cc-pvtz 6 14 3s2p1d
344
int_init: setting std/high accuracies to 1.0D-15 1.0D-30
345
int_init: cando_txs set to always be F
346
Caching 1-el integrals
350
SCF calculation type: DFT
351
Wavefunction type: closed shell.
353
No. of electrons : 10
358
Use of symmetry is: off; symmetry adaption is: off
359
Maximum number of iterations: 30
360
AO basis - number of functions: 58
362
A Charge density fitting basis will be used.
363
CD basis - number of functions: 74
365
Convergence on energy requested: 1.00D-06
366
Convergence on density requested: 1.00D-05
367
Convergence on gradient requested: 5.00D-04
371
Hartree-Fock (Exact) Exchange 1.000
372
LC-BNL 2007 Exchange Functional 0.900 local
373
Lee-Yang-Parr Correlation Functional 1.000
377
Grid used for XC integration: medium
378
Radial quadrature: Mura-Knowles
379
Angular quadrature: Lebedev.
380
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
381
--- ---------- --------- --------- ---------
385
Number of quadrature shells: 139
386
Spatial weights used: Erf1
388
Convergence Information
389
-----------------------
390
Convergence aids based upon iterative change in
391
total energy or number of iterations.
392
Levelshifting, if invoked, occurs when the
393
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
394
DIIS, if invoked, will attempt to extrapolate
395
using up to (NFOCK): 10 stored Fock matrices.
397
Damping( 0%) Levelshifting(0.5) DIIS
398
--------------- ------------------- ---------------
399
dE on: start ASAP start
400
dE off: 2 iters 30 iters 30 iters
403
Screening Tolerance Information
404
-------------------------------
405
Density screening/tol_rho: 1.00D-10
406
AO Gaussian exp screening on grid/accAOfunc: 14
407
CD Gaussian exp screening on grid/accCDfunc: 20
408
XC Gaussian exp screening on grid/accXCfunc: 20
409
Schwarz screening/accCoul: 1.00D-08
412
Superposition of Atomic Density Guess
413
-------------------------------------
415
Sum of atomic energies: -75.78028790
417
Non-variational initial energy
418
------------------------------
420
Total energy = -75.930196
421
1-e energy = -121.638497
422
2-e energy = 36.589285
426
Time after variat. SCF: 0.1
428
3 Center 2 Electron Integral Information
429
----------------------------------------
430
Maximum number of 3-center 2e- integrals is: 248936.
431
This is reduced with Schwarz screening to: 168054.
432
Incore requires a per proc buffer size of: 75118.
433
The minimum integral buffer size is: 7252
434
Minimum dble words available (all nodes) is: 26212911
435
This is reduced (for later use) to: 25959476
436
Suggested buffer size is: 75118
438
0.075 MW buffer allocated for incore 3-center
439
2e- integral storage on stack.
440
The percent of 3c 2e- integrals held in-core is: 100.00
442
Time prior to 1st pass: 0.1
444
Integral file = ./h2o.aoints.0
445
Record size in doubles = 65536 No. of integs per rec = 43688
446
Max. records in memory = 13 Max. records in file = 14268
447
No. of bits per label = 8 No. of bits per value = 64
450
#quartets = 3.213D+04 #integrals = 7.488D+05 #direct = 0.0% #cached =100.0%
453
File balance: exchanges= 0 moved= 0 time= 0.0
456
Grid_pts file = ./h2o.gridpts.0
457
Record size in doubles = 12289 No. of grid_pts per rec = 3070
458
Max. records in memory = 7 Max. recs in file = 76095
461
Memory utilization after 1st SCF pass:
462
Heap Space remaining (MW): 12.17 12168012
463
Stack Space remaining (MW): 13.03 13031524
465
convergence iter energy DeltaE RMS-Dens Diis-err time
466
---------------- ----- ----------------- --------- --------- --------- ------
467
d= 0,ls=0.0,diis 1 -75.1587502933 -8.43D+01 8.40D-03 1.37D+00 0.4
468
d= 0,ls=0.0,diis 2 -75.1816571599 -2.29D-02 3.83D-03 5.03D-01 0.5
469
d= 0,ls=0.0,diis 3 -75.2148811752 -3.32D-02 9.44D-04 5.15D-02 0.6
470
d= 0,ls=0.0,diis 4 -75.2185416919 -3.66D-03 8.04D-05 4.79D-05 0.7
471
d= 0,ls=0.0,diis 5 -75.2185499177 -8.23D-06 4.79D-05 3.72D-06 0.8
472
d= 0,ls=0.0,diis 6 -75.2185513250 -1.41D-06 1.22D-05 1.11D-07 0.9
473
d= 0,ls=0.0,diis 7 -75.2185513850 -6.00D-08 2.39D-06 5.21D-09 1.0
476
Total DFT energy = -75.218551384992
477
One electron energy = -122.612309287408
478
Coulomb energy = 46.290238609302
479
Exchange-Corr. energy = -8.015497330722
480
Nuclear repulsion energy = 9.119016623837
482
Numeric. integr. density = 10.000000271268
484
Total iterative time = 0.8s
488
DFT Final Molecular Orbital Analysis
489
------------------------------------
491
Vector 1 Occ=2.000000D+00 E=-1.866226D+01
492
MO Center= -2.5D-10, 1.2D-01, 1.4D-17, r^2= 1.5D-02
493
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
494
----- ------------ --------------- ----- ------------ ---------------
497
Vector 2 Occ=2.000000D+00 E=-1.144984D+00
498
MO Center= -5.9D-07, -8.8D-02, 1.4D-16, r^2= 5.3D-01
499
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
500
----- ------------ --------------- ----- ------------ ---------------
501
2 0.468702 1 O s 4 0.290599 1 O s
503
Vector 3 Occ=2.000000D+00 E=-6.517707D-01
504
MO Center= 5.0D-07, -9.5D-02, 1.4D-16, r^2= 7.9D-01
505
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
506
----- ------------ --------------- ----- ------------ ---------------
507
8 0.322313 1 O px 5 0.299153 1 O px
508
32 0.214031 2 H s 46 -0.214032 3 H s
511
Vector 4 Occ=2.000000D+00 E=-5.128488D-01
512
MO Center= 2.2D-07, 2.0D-01, -1.1D-16, r^2= 7.1D-01
513
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
514
----- ------------ --------------- ----- ------------ ---------------
515
9 0.354081 1 O py 6 0.322517 1 O py
516
12 0.310242 1 O py 4 0.283100 1 O s
519
Vector 5 Occ=2.000000D+00 E=-4.401845D-01
520
MO Center= -5.4D-08, 8.1D-02, -1.6D-15, r^2= 6.6D-01
521
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
522
----- ------------ --------------- ----- ------------ ---------------
523
10 0.410772 1 O pz 13 0.404253 1 O pz
526
Vector 6 Occ=0.000000D+00 E= 1.105887D-01
527
MO Center= 2.4D-06, -6.4D-01, 1.0D-15, r^2= 3.6D+00
528
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
529
----- ------------ --------------- ----- ------------ ---------------
530
4 1.447215 1 O s 33 -0.891467 2 H s
531
47 -0.891464 3 H s 12 -0.427171 1 O py
532
32 -0.259700 2 H s 46 -0.259701 3 H s
535
Vector 7 Occ=0.000000D+00 E= 1.753992D-01
536
MO Center= -3.6D-06, -6.8D-01, 3.3D-16, r^2= 4.4D+00
537
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
538
----- ------------ --------------- ----- ------------ ---------------
539
33 -1.689894 2 H s 47 1.689897 3 H s
540
11 0.801653 1 O px 8 0.217139 1 O px
543
Vector 8 Occ=0.000000D+00 E= 4.875538D-01
544
MO Center= 8.1D-06, -8.6D-02, -3.0D-17, r^2= 2.3D+00
545
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
546
----- ------------ --------------- ----- ------------ ---------------
547
32 1.451173 2 H s 46 -1.451166 3 H s
548
11 -1.061935 1 O px 33 -0.717256 2 H s
549
47 0.717246 3 H s 8 -0.264800 1 O px
551
Vector 9 Occ=0.000000D+00 E= 5.439160D-01
552
MO Center= -5.3D-06, -5.4D-01, -4.2D-17, r^2= 2.1D+00
553
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
554
----- ------------ --------------- ----- ------------ ---------------
555
32 1.152808 2 H s 46 1.152829 3 H s
556
33 -0.651246 2 H s 47 -0.651249 3 H s
557
12 0.343696 1 O py 37 0.285461 2 H px
558
51 -0.285459 3 H px 2 -0.197948 1 O s
559
4 -0.190751 1 O s 9 0.176224 1 O py
561
Vector 10 Occ=0.000000D+00 E= 6.127494D-01
562
MO Center= -2.5D-07, 3.4D-01, -2.4D-15, r^2= 2.2D+00
563
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
564
----- ------------ --------------- ----- ------------ ---------------
565
4 4.363507 1 O s 12 -2.579105 1 O py
566
32 -2.270200 2 H s 46 -2.270206 3 H s
567
37 0.818139 2 H px 51 -0.818143 3 H px
568
38 -0.623859 2 H py 52 -0.623859 3 H py
569
33 -0.395409 2 H s 47 -0.395414 3 H s
571
Vector 11 Occ=0.000000D+00 E= 7.194697D-01
572
MO Center= 1.9D-06, 7.0D-02, -1.0D-14, r^2= 1.7D+00
573
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
574
----- ------------ --------------- ----- ------------ ---------------
575
13 1.108918 1 O pz 10 -0.757333 1 O pz
578
Vector 12 Occ=0.000000D+00 E= 7.367177D-01
579
MO Center= -1.6D-06, 1.1D-01, -2.4D-15, r^2= 3.0D+00
580
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
581
----- ------------ --------------- ----- ------------ ---------------
582
11 2.906547 1 O px 32 -1.567134 2 H s
583
46 1.567143 3 H s 33 -1.432430 2 H s
584
47 1.432431 3 H s 37 0.840205 2 H px
585
51 0.840211 3 H px 38 -0.672077 2 H py
586
52 0.672071 3 H py 19 -0.435588 1 O d -2
588
Vector 13 Occ=0.000000D+00 E= 7.388083D-01
589
MO Center= -1.2D-07, -1.5D-01, 7.8D-15, r^2= 2.0D+00
590
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
591
----- ------------ --------------- ----- ------------ ---------------
592
12 1.481631 1 O py 32 1.109757 2 H s
593
46 1.109749 3 H s 4 -1.011800 1 O s
594
37 -0.613972 2 H px 51 0.613965 3 H px
595
38 -0.609462 2 H py 52 -0.609468 3 H py
596
33 -0.218706 2 H s 47 -0.218718 3 H s
598
Vector 14 Occ=0.000000D+00 E= 8.016778D-01
599
MO Center= -3.9D-07, -4.6D-01, 1.9D-15, r^2= 1.7D+00
600
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
601
----- ------------ --------------- ----- ------------ ---------------
602
39 0.835715 2 H pz 53 -0.835713 3 H pz
604
Vector 15 Occ=0.000000D+00 E= 8.933690D-01
605
MO Center= -1.4D-06, -2.0D-01, 8.4D-16, r^2= 2.0D+00
606
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
607
----- ------------ --------------- ----- ------------ ---------------
608
13 1.162420 1 O pz 39 -0.987666 2 H pz
614
x = 0.00000000 y = 0.09911481 z = 0.00000000
616
moments of inertia (a.u.)
618
2.266428026031 0.000005469268 0.000000000000
619
0.000005469268 4.155714155453 0.000000000000
620
0.000000000000 0.000000000000 6.422142181484
622
Multipole analysis of the density
623
---------------------------------
625
L x y z total alpha beta nuclear
626
- - - - ----- ----- ---- -------
627
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
629
1 1 0 0 0.000000 0.000000 0.000000 0.000000
630
1 0 1 0 -0.803749 -0.401875 -0.401875 0.000000
631
1 0 0 1 0.000000 0.000000 0.000000 0.000000
633
2 2 0 0 -3.369692 -3.746570 -3.746570 4.123448
634
2 1 1 0 -0.000002 0.000002 0.000002 -0.000005
635
2 1 0 1 0.000000 0.000000 0.000000 0.000000
636
2 0 2 0 -4.738961 -3.382370 -3.382370 2.025780
637
2 0 1 1 0.000000 0.000000 0.000000 0.000000
638
2 0 0 2 -5.663809 -2.831904 -2.831904 0.000000
641
Parallel integral file used 19 records with 0 large values
644
Task times cpu: 0.9s wall: 2.3s
651
NWChem Property Module
652
----------------------
661
int_init: setting std/high accuracies to 1.0D-15 1.0D-30
662
int_init: cando_txs set to always be F
663
Caching 1-el integrals
667
SCF calculation type: DFT
668
Wavefunction type: closed shell.
670
No. of electrons : 10
675
Use of symmetry is: off; symmetry adaption is: off
676
Maximum number of iterations: 30
677
AO basis - number of functions: 58
679
A Charge density fitting basis will be used.
680
CD basis - number of functions: 74
682
Convergence on energy requested: 1.00D-07
683
Convergence on density requested: 1.00D-05
684
Convergence on gradient requested: 5.00D-04
688
Hartree-Fock (Exact) Exchange 1.000
689
LC-BNL 2007 Exchange Functional 0.900 local
690
Lee-Yang-Parr Correlation Functional 1.000
694
Grid used for XC integration: fine
695
Radial quadrature: Mura-Knowles
696
Angular quadrature: Lebedev.
697
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
698
--- ---------- --------- --------- ---------
702
Number of quadrature shells: 190
703
Spatial weights used: Erf1
705
Convergence Information
706
-----------------------
707
Convergence aids based upon iterative change in
708
total energy or number of iterations.
709
Levelshifting, if invoked, occurs when the
710
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
711
DIIS, if invoked, will attempt to extrapolate
712
using up to (NFOCK): 10 stored Fock matrices.
714
Damping( 0%) Levelshifting(0.5) DIIS
715
--------------- ------------------- ---------------
716
dE on: start ASAP start
717
dE off: 2 iters 30 iters 30 iters
720
Screening Tolerance Information
721
-------------------------------
722
Density screening/tol_rho: 1.00D-11
723
AO Gaussian exp screening on grid/accAOfunc: 16
724
CD Gaussian exp screening on grid/accCDfunc: 20
725
XC Gaussian exp screening on grid/accXCfunc: 20
726
Schwarz screening/accCoul: 1.00D-08
729
Loading old vectors from job with title :
733
Time after variat. SCF: 1.0
735
3 Center 2 Electron Integral Information
736
----------------------------------------
737
Maximum number of 3-center 2e- integrals is: 248936.
738
This is reduced with Schwarz screening to: 168054.
739
Incore requires a per proc buffer size of: 75118.
740
The minimum integral buffer size is: 7252
741
Minimum dble words available (all nodes) is: 26212772
742
This is reduced (for later use) to: 25762785
743
Suggested buffer size is: 75118
745
0.075 MW buffer allocated for incore 3-center
746
2e- integral storage on stack.
747
The percent of 3c 2e- integrals held in-core is: 100.00
749
Time prior to 1st pass: 1.0
751
Integral file = ./h2o.aoints.0
752
Record size in doubles = 65536 No. of integs per rec = 43688
753
Max. records in memory = 13 Max. records in file = 14268
754
No. of bits per label = 8 No. of bits per value = 64
757
#quartets = 3.213D+04 #integrals = 7.484D+05 #direct = 0.0% #cached =100.0%
760
File balance: exchanges= 0 moved= 0 time= 0.0
763
Grid_pts file = ./h2o.gridpts.0
764
Record size in doubles = 12289 No. of grid_pts per rec = 3070
765
Max. records in memory = 12 Max. recs in file = 76095
768
Memory utilization after 1st SCF pass:
769
Heap Space remaining (MW): 12.11 12106508
770
Stack Space remaining (MW): 13.03 13031524
772
convergence iter energy DeltaE RMS-Dens Diis-err time
773
---------------- ----- ----------------- --------- --------- --------- ------
774
d= 0,ls=0.0,diis 1 -75.2185510877 -8.43D+01 1.55D-07 8.78D-11 1.4
775
d= 0,ls=0.0,diis 2 -75.2185510877 -1.06D-11 3.56D-08 5.81D-11 1.5
778
Total DFT energy = -75.218551087708
779
One electron energy = -122.612244866047
780
Coulomb energy = 46.290164980321
781
Exchange-Corr. energy = -8.015487825820
782
Nuclear repulsion energy = 9.119016623837
784
Numeric. integr. density = 10.000000185496
786
Total iterative time = 0.5s
790
DFT Final Molecular Orbital Analysis
791
------------------------------------
793
Vector 1 Occ=2.000000D+00 E=-1.866226D+01
794
MO Center= -2.5D-10, 1.2D-01, 5.5D-16, r^2= 1.5D-02
795
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
796
----- ------------ --------------- ----- ------------ ---------------
799
Vector 2 Occ=2.000000D+00 E=-1.144985D+00
800
MO Center= -5.9D-07, -8.8D-02, 5.0D-13, r^2= 5.3D-01
801
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
802
----- ------------ --------------- ----- ------------ ---------------
803
2 0.468703 1 O s 4 0.290600 1 O s
805
Vector 3 Occ=2.000000D+00 E=-6.517716D-01
806
MO Center= 5.0D-07, -9.5D-02, -4.0D-14, r^2= 7.9D-01
807
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
808
----- ------------ --------------- ----- ------------ ---------------
809
8 0.322313 1 O px 5 0.299154 1 O px
810
32 0.214029 2 H s 46 -0.214029 3 H s
813
Vector 4 Occ=2.000000D+00 E=-5.128502D-01
814
MO Center= 2.2D-07, 2.0D-01, -1.4D-13, r^2= 7.1D-01
815
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
816
----- ------------ --------------- ----- ------------ ---------------
817
9 0.354081 1 O py 6 0.322518 1 O py
818
12 0.310242 1 O py 4 0.283098 1 O s
821
Vector 5 Occ=2.000000D+00 E=-4.401858D-01
822
MO Center= -5.4D-08, 8.1D-02, -1.3D-12, r^2= 6.6D-01
823
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
824
----- ------------ --------------- ----- ------------ ---------------
825
10 0.410772 1 O pz 13 0.404253 1 O pz
828
Vector 6 Occ=0.000000D+00 E= 1.105883D-01
829
MO Center= 2.4D-06, -6.4D-01, -1.2D-12, r^2= 3.6D+00
830
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
831
----- ------------ --------------- ----- ------------ ---------------
832
4 1.447213 1 O s 33 -0.891467 2 H s
833
47 -0.891464 3 H s 12 -0.427168 1 O py
834
32 -0.259699 2 H s 46 -0.259700 3 H s
837
Vector 7 Occ=0.000000D+00 E= 1.753989D-01
838
MO Center= -3.6D-06, -6.8D-01, 8.6D-13, r^2= 4.4D+00
839
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
840
----- ------------ --------------- ----- ------------ ---------------
841
33 -1.689895 2 H s 47 1.689898 3 H s
842
11 0.801655 1 O px 8 0.217140 1 O px
845
Vector 8 Occ=0.000000D+00 E= 4.875535D-01
846
MO Center= 8.1D-06, -8.6D-02, 4.4D-13, r^2= 2.3D+00
847
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
848
----- ------------ --------------- ----- ------------ ---------------
849
32 1.451171 2 H s 46 -1.451164 3 H s
850
11 -1.061932 1 O px 33 -0.717257 2 H s
851
47 0.717248 3 H s 8 -0.264800 1 O px
853
Vector 9 Occ=0.000000D+00 E= 5.439155D-01
854
MO Center= -5.3D-06, -5.4D-01, -1.3D-12, r^2= 2.1D+00
855
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
856
----- ------------ --------------- ----- ------------ ---------------
857
32 1.152802 2 H s 46 1.152823 3 H s
858
33 -0.651247 2 H s 47 -0.651251 3 H s
859
12 0.343689 1 O py 37 0.285463 2 H px
860
51 -0.285461 3 H px 2 -0.197948 1 O s
861
4 -0.190737 1 O s 9 0.176224 1 O py
863
Vector 10 Occ=0.000000D+00 E= 6.127500D-01
864
MO Center= -2.5D-07, 3.4D-01, -4.1D-12, r^2= 2.2D+00
865
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
866
----- ------------ --------------- ----- ------------ ---------------
867
4 4.363491 1 O s 12 -2.579096 1 O py
868
32 -2.270193 2 H s 46 -2.270198 3 H s
869
37 0.818133 2 H px 51 -0.818137 3 H px
870
38 -0.623861 2 H py 52 -0.623861 3 H py
871
33 -0.395408 2 H s 47 -0.395412 3 H s
873
Vector 11 Occ=0.000000D+00 E= 7.194693D-01
874
MO Center= 1.9D-06, 7.0D-02, -3.9D-12, r^2= 1.7D+00
875
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
876
----- ------------ --------------- ----- ------------ ---------------
877
13 1.108916 1 O pz 10 -0.757332 1 O pz
880
Vector 12 Occ=0.000000D+00 E= 7.367169D-01
881
MO Center= -1.6D-06, 1.1D-01, 1.3D-11, r^2= 3.0D+00
882
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
883
----- ------------ --------------- ----- ------------ ---------------
884
11 2.906548 1 O px 32 -1.567135 2 H s
885
46 1.567144 3 H s 33 -1.432429 2 H s
886
47 1.432430 3 H s 37 0.840205 2 H px
887
51 0.840211 3 H px 38 -0.672078 2 H py
888
52 0.672071 3 H py 19 -0.435588 1 O d -2
890
Vector 13 Occ=0.000000D+00 E= 7.388084D-01
891
MO Center= -1.2D-07, -1.5D-01, -2.2D-12, r^2= 2.0D+00
892
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
893
----- ------------ --------------- ----- ------------ ---------------
894
12 1.481639 1 O py 32 1.109761 2 H s
895
46 1.109752 3 H s 4 -1.011807 1 O s
896
37 -0.613974 2 H px 51 0.613966 3 H px
897
38 -0.609460 2 H py 52 -0.609467 3 H py
898
33 -0.218704 2 H s 47 -0.218716 3 H s
900
Vector 14 Occ=0.000000D+00 E= 8.016775D-01
901
MO Center= -3.9D-07, -4.6D-01, -1.5D-11, r^2= 1.7D+00
902
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
903
----- ------------ --------------- ----- ------------ ---------------
904
39 0.835714 2 H pz 53 -0.835713 3 H pz
906
Vector 15 Occ=0.000000D+00 E= 8.933689D-01
907
MO Center= -1.4D-06, -2.0D-01, 1.1D-11, r^2= 2.0D+00
908
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
909
----- ------------ --------------- ----- ------------ ---------------
910
13 1.162421 1 O pz 39 -0.987665 2 H pz
916
x = 0.00000000 y = 0.09911481 z = 0.00000000
918
moments of inertia (a.u.)
920
2.266428026031 0.000005469268 0.000000000000
921
0.000005469268 4.155714155453 0.000000000000
922
0.000000000000 0.000000000000 6.422142181484
924
Multipole analysis of the density
925
---------------------------------
927
L x y z total alpha beta nuclear
928
- - - - ----- ----- ---- -------
929
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
931
1 1 0 0 0.000000 0.000000 0.000000 0.000000
932
1 0 1 0 -0.803752 -0.401876 -0.401876 0.000000
933
1 0 0 1 0.000000 0.000000 0.000000 0.000000
935
2 2 0 0 -3.369686 -3.746567 -3.746567 4.123448
936
2 1 1 0 -0.000002 0.000002 0.000002 -0.000005
937
2 1 0 1 0.000000 0.000000 0.000000 0.000000
938
2 0 2 0 -4.738954 -3.382367 -3.382367 2.025780
939
2 0 1 1 0.000000 0.000000 0.000000 0.000000
940
2 0 0 2 -5.663805 -2.831903 -2.831903 0.000000
943
Parallel integral file used 19 records with 0 large values
950
int_init: setting std/high accuracies to 1.0D-15 1.0D-30
951
int_init: cando_txs set to always be F
953
Center of charge (in au) is the expansion point
954
X = 0.0000000 Y = 0.0000000 Z = 0.0000000
956
Dipole moment 0.8037515828 A.U.
957
DMX -0.0000002697 DMXEFC 0.0000000000
958
DMY -0.8037515828 DMYEFC 0.0000000000
959
DMZ 0.0000000000 DMZEFC 0.0000000000
960
-EFC- dipole 0.0000000000 A.U.
961
Total dipole 0.8037515828 A.U.
963
Dipole moment 2.0429481883 Debye(s)
964
DMX -0.0000006856 DMXEFC 0.0000000000
965
DMY -2.0429481883 DMYEFC 0.0000000000
966
DMZ 0.0000000000 DMZEFC 0.0000000000
967
-EFC- dipole 0.0000000000 DEBYE(S)
968
Total dipole 2.0429481883 DEBYE(S)
970
1 a.u. = 2.541766 Debyes
972
Task times cpu: 0.6s wall: 1.7s
985
int_init: setting std/high accuracies to 1.0D-15 1.0D-30
986
int_init: cando_txs set to always be F
987
Caching 1-el integrals
991
SCF calculation type: DFT
992
Wavefunction type: closed shell.
994
No. of electrons : 10
999
Use of symmetry is: off; symmetry adaption is: off
1000
Maximum number of iterations: 30
1001
AO basis - number of functions: 58
1002
number of shells: 22
1003
A Charge density fitting basis will be used.
1004
CD basis - number of functions: 74
1005
number of shells: 26
1006
Convergence on energy requested: 1.00D-07
1007
Convergence on density requested: 1.00D-05
1008
Convergence on gradient requested: 5.00D-04
1012
Hartree-Fock (Exact) Exchange 1.000
1013
LC-BNL 2007 Exchange Functional 0.900 local
1014
Lee-Yang-Parr Correlation Functional 1.000
1018
Grid used for XC integration: fine
1019
Radial quadrature: Mura-Knowles
1020
Angular quadrature: Lebedev.
1021
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1022
--- ---------- --------- --------- ---------
1026
Number of quadrature shells: 190
1027
Spatial weights used: Erf1
1029
Convergence Information
1030
-----------------------
1031
Convergence aids based upon iterative change in
1032
total energy or number of iterations.
1033
Levelshifting, if invoked, occurs when the
1034
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1035
DIIS, if invoked, will attempt to extrapolate
1036
using up to (NFOCK): 10 stored Fock matrices.
1038
Damping( 0%) Levelshifting(0.5) DIIS
1039
--------------- ------------------- ---------------
1040
dE on: start ASAP start
1041
dE off: 2 iters 30 iters 30 iters
1044
Screening Tolerance Information
1045
-------------------------------
1046
Density screening/tol_rho: 1.00D-11
1047
AO Gaussian exp screening on grid/accAOfunc: 16
1048
CD Gaussian exp screening on grid/accCDfunc: 20
1049
XC Gaussian exp screening on grid/accXCfunc: 20
1050
Schwarz screening/accCoul: 1.00D-08
1053
Loading old vectors from job with title :
1057
Time after variat. SCF: 1.5
1059
3 Center 2 Electron Integral Information
1060
----------------------------------------
1061
Maximum number of 3-center 2e- integrals is: 248936.
1062
This is reduced with Schwarz screening to: 168054.
1063
Incore requires a per proc buffer size of: 75118.
1064
The minimum integral buffer size is: 7252
1065
Minimum dble words available (all nodes) is: 26212772
1066
This is reduced (for later use) to: 25762785
1067
Suggested buffer size is: 75118
1069
0.075 MW buffer allocated for incore 3-center
1070
2e- integral storage on stack.
1071
The percent of 3c 2e- integrals held in-core is: 100.00
1073
Time prior to 1st pass: 1.6
1075
Integral file = ./h2o.aoints.0
1076
Record size in doubles = 65536 No. of integs per rec = 43688
1077
Max. records in memory = 13 Max. records in file = 14268
1078
No. of bits per label = 8 No. of bits per value = 64
1081
#quartets = 3.213D+04 #integrals = 7.484D+05 #direct = 0.0% #cached =100.0%
1084
File balance: exchanges= 0 moved= 0 time= 0.0
1087
Grid_pts file = ./h2o.gridpts.0
1088
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1089
Max. records in memory = 12 Max. recs in file = 76095
1092
Memory utilization after 1st SCF pass:
1093
Heap Space remaining (MW): 12.11 12106508
1094
Stack Space remaining (MW): 13.03 13031524
1096
convergence iter energy DeltaE RMS-Dens Diis-err time
1097
---------------- ----- ----------------- --------- --------- --------- ------
1098
d= 0,ls=0.0,diis 1 -75.2185510877 -8.43D+01 2.55D-08 2.31D-12 1.9
1099
d= 0,ls=0.0,diis 2 -75.2185510877 -2.70D-13 6.46D-09 1.50D-12 2.1
1102
Total DFT energy = -75.218551087713
1103
One electron energy = -122.612233374592
1104
Coulomb energy = 46.290152000186
1105
Exchange-Corr. energy = -8.015486337144
1106
Nuclear repulsion energy = 9.119016623837
1108
Numeric. integr. density = 10.000000185496
1110
Total iterative time = 0.5s
1114
DFT Final Molecular Orbital Analysis
1115
------------------------------------
1117
Vector 1 Occ=2.000000D+00 E=-1.866226D+01
1118
MO Center= -2.5D-10, 1.2D-01, 8.1D-16, r^2= 1.5D-02
1119
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1120
----- ------------ --------------- ----- ------------ ---------------
1123
Vector 2 Occ=2.000000D+00 E=-1.144985D+00
1124
MO Center= -5.9D-07, -8.8D-02, 5.5D-13, r^2= 5.3D-01
1125
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1126
----- ------------ --------------- ----- ------------ ---------------
1127
2 0.468703 1 O s 4 0.290600 1 O s
1129
Vector 3 Occ=2.000000D+00 E=-6.517717D-01
1130
MO Center= 5.0D-07, -9.5D-02, -2.6D-14, r^2= 7.9D-01
1131
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1132
----- ------------ --------------- ----- ------------ ---------------
1133
8 0.322314 1 O px 5 0.299154 1 O px
1134
32 0.214029 2 H s 46 -0.214029 3 H s
1137
Vector 4 Occ=2.000000D+00 E=-5.128503D-01
1138
MO Center= 2.2D-07, 2.0D-01, -1.6D-13, r^2= 7.1D-01
1139
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1140
----- ------------ --------------- ----- ------------ ---------------
1141
9 0.354082 1 O py 6 0.322518 1 O py
1142
12 0.310242 1 O py 4 0.283098 1 O s
1145
Vector 5 Occ=2.000000D+00 E=-4.401859D-01
1146
MO Center= -5.4D-08, 8.1D-02, -1.5D-12, r^2= 6.6D-01
1147
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1148
----- ------------ --------------- ----- ------------ ---------------
1149
10 0.410772 1 O pz 13 0.404253 1 O pz
1152
Vector 6 Occ=0.000000D+00 E= 1.105883D-01
1153
MO Center= 2.4D-06, -6.4D-01, -1.0D-12, r^2= 3.6D+00
1154
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1155
----- ------------ --------------- ----- ------------ ---------------
1156
4 1.447213 1 O s 33 -0.891467 2 H s
1157
47 -0.891464 3 H s 12 -0.427168 1 O py
1158
32 -0.259699 2 H s 46 -0.259700 3 H s
1161
Vector 7 Occ=0.000000D+00 E= 1.753989D-01
1162
MO Center= -3.6D-06, -6.8D-01, 8.9D-13, r^2= 4.4D+00
1163
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1164
----- ------------ --------------- ----- ------------ ---------------
1165
33 -1.689895 2 H s 47 1.689898 3 H s
1166
11 0.801655 1 O px 8 0.217140 1 O px
1169
Vector 8 Occ=0.000000D+00 E= 4.875535D-01
1170
MO Center= 8.1D-06, -8.6D-02, 4.4D-13, r^2= 2.3D+00
1171
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1172
----- ------------ --------------- ----- ------------ ---------------
1173
32 1.451171 2 H s 46 -1.451164 3 H s
1174
11 -1.061931 1 O px 33 -0.717258 2 H s
1175
47 0.717248 3 H s 8 -0.264800 1 O px
1177
Vector 9 Occ=0.000000D+00 E= 5.439155D-01
1178
MO Center= -5.3D-06, -5.4D-01, -1.2D-12, r^2= 2.1D+00
1179
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1180
----- ------------ --------------- ----- ------------ ---------------
1181
32 1.152801 2 H s 46 1.152822 3 H s
1182
33 -0.651247 2 H s 47 -0.651251 3 H s
1183
12 0.343687 1 O py 37 0.285463 2 H px
1184
51 -0.285462 3 H px 2 -0.197948 1 O s
1185
4 -0.190735 1 O s 9 0.176224 1 O py
1187
Vector 10 Occ=0.000000D+00 E= 6.127500D-01
1188
MO Center= -2.5D-07, 3.4D-01, -4.0D-12, r^2= 2.2D+00
1189
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1190
----- ------------ --------------- ----- ------------ ---------------
1191
4 4.363491 1 O s 12 -2.579096 1 O py
1192
32 -2.270193 2 H s 46 -2.270199 3 H s
1193
37 0.818133 2 H px 51 -0.818137 3 H px
1194
38 -0.623861 2 H py 52 -0.623861 3 H py
1195
33 -0.395408 2 H s 47 -0.395412 3 H s
1197
Vector 11 Occ=0.000000D+00 E= 7.194693D-01
1198
MO Center= 1.9D-06, 7.0D-02, -3.7D-12, r^2= 1.7D+00
1199
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1200
----- ------------ --------------- ----- ------------ ---------------
1201
13 1.108916 1 O pz 10 -0.757332 1 O pz
1204
Vector 12 Occ=0.000000D+00 E= 7.367169D-01
1205
MO Center= -1.6D-06, 1.1D-01, 1.3D-11, r^2= 3.0D+00
1206
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1207
----- ------------ --------------- ----- ------------ ---------------
1208
11 2.906548 1 O px 32 -1.567135 2 H s
1209
46 1.567144 3 H s 33 -1.432429 2 H s
1210
47 1.432429 3 H s 37 0.840205 2 H px
1211
51 0.840211 3 H px 38 -0.672077 2 H py
1212
52 0.672071 3 H py 19 -0.435588 1 O d -2
1214
Vector 13 Occ=0.000000D+00 E= 7.388083D-01
1215
MO Center= -1.2D-07, -1.5D-01, -2.4D-12, r^2= 2.0D+00
1216
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1217
----- ------------ --------------- ----- ------------ ---------------
1218
12 1.481639 1 O py 32 1.109761 2 H s
1219
46 1.109753 3 H s 4 -1.011808 1 O s
1220
37 -0.613974 2 H px 51 0.613966 3 H px
1221
38 -0.609460 2 H py 52 -0.609467 3 H py
1222
33 -0.218704 2 H s 47 -0.218716 3 H s
1224
Vector 14 Occ=0.000000D+00 E= 8.016775D-01
1225
MO Center= -3.9D-07, -4.6D-01, -1.6D-11, r^2= 1.7D+00
1226
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1227
----- ------------ --------------- ----- ------------ ---------------
1228
39 0.835714 2 H pz 53 -0.835713 3 H pz
1230
Vector 15 Occ=0.000000D+00 E= 8.933689D-01
1231
MO Center= -1.4D-06, -2.0D-01, 1.2D-11, r^2= 2.0D+00
1232
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1233
----- ------------ --------------- ----- ------------ ---------------
1234
13 1.162421 1 O pz 39 -0.987665 2 H pz
1240
x = 0.00000000 y = 0.09911481 z = 0.00000000
1242
moments of inertia (a.u.)
1244
2.266428026031 0.000005469268 0.000000000000
1245
0.000005469268 4.155714155453 0.000000000000
1246
0.000000000000 0.000000000000 6.422142181484
1248
Multipole analysis of the density
1249
---------------------------------
1251
L x y z total alpha beta nuclear
1252
- - - - ----- ----- ---- -------
1253
0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
1255
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1256
1 0 1 0 -0.803752 -0.401876 -0.401876 0.000000
1257
1 0 0 1 0.000000 0.000000 0.000000 0.000000
1259
2 2 0 0 -3.369685 -3.746567 -3.746567 4.123448
1260
2 1 1 0 -0.000002 0.000002 0.000002 -0.000005
1261
2 1 0 1 0.000000 0.000000 0.000000 0.000000
1262
2 0 2 0 -4.738953 -3.382366 -3.382366 2.025780
1263
2 0 1 1 0.000000 0.000000 0.000000 0.000000
1264
2 0 0 2 -5.663805 -2.831903 -2.831903 0.000000
1267
Parallel integral file used 19 records with 0 large values
1270
int_init: setting std/high accuracies to 1.0D-15 1.0D-30
1271
int_init: cando_txs set to always be F
1278
No. of orbitals : 116
1281
Alpha frozen cores : 0
1282
Beta frozen cores : 0
1283
Alpha frozen virtuals : 0
1284
Beta frozen virtuals : 0
1285
Spin multiplicity : 1
1286
Number of AO functions : 58
1287
Use of symmetry is : off
1288
Symmetry adaption is : off
1289
Schwarz screening : 0.10D-07
1293
Hartree-Fock (Exact) Exchange 1.00
1294
LC-BNL 2007 Exchange Functional 0.90 local
1295
Lee-Yang-Parr Correlation Functional 1.00
1299
Calculation type : TDDFT
1300
Wavefunction type : Restricted singlets
1301
No. of electrons : 10
1305
Max subspacesize : 265
1306
Max iterations : 100
1308
Target symmetry : none
1309
Symmetry restriction : off
1310
Algorithm : Disk-based multiple tensor contraction
1311
Davidson threshold : 0.10D-03
1315
Available GA space size is 104854236 doubles
1316
Available MA space size is 26213165 doubles
1317
Length of a trial vector is 265
1318
Estimated peak GA usage is 151196 doubles
1319
Estimated peak MA usage is 1268000 doubles
1320
Estimated peak DRA usage is 280900 doubles
1322
5 smallest eigenvalue differences (eV)
1323
--------------------------------------------------------
1324
No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
1325
--------------------------------------------------------
1326
1 1 5 6 a 0.111 -0.440 14.987
1327
2 1 5 7 a 0.175 -0.440 16.751
1328
3 1 4 6 a 0.111 -0.513 16.965
1329
4 1 4 7 a 0.175 -0.513 18.728
1330
5 1 3 6 a 0.111 -0.652 20.745
1331
--------------------------------------------------------
1333
Entering Davidson iterations
1334
Restricted singlet excited states
1336
Iter NTrls NConv DeltaV DeltaE Time
1337
---- ------ ------ --------- --------- ---------
1338
1 5 0 0.21E+00 0.10+100 2.1
1339
2 15 0 0.75E-01 0.11E-01 3.3
1340
3 25 0 0.10E-01 0.96E-03 3.3
1341
4 35 0 0.17E-02 0.35E-04 3.3
1342
5 45 4 0.37E-03 0.11E-05 3.3
1343
6 47 5 0.97E-04 0.31E-07 1.5
1344
---- ------ ------ --------- --------- ---------
1345
Convergence criterion met
1347
Ground state a -75.218551088 a.u.
1349
-------------------------------------------------------------
1350
Root 1 singlet a 0.284509346 a.u. 7.7419 eV
1351
-------------------------------------------------------------
1352
Transition Moments X 0.00000 Y 0.00000 Z 0.41727
1353
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
1354
Transition Moments YY 0.00000 YZ -0.12273 ZZ 0.00000
1355
Dipole Oscillator Strength 0.03302
1357
Occ. 5 a --- Virt. 6 a 0.99598 X
1358
Occ. 5 a --- Virt. 9 a -0.08178 X
1359
-------------------------------------------------------------
1360
Root 2 singlet a 0.355365411 a.u. 9.6700 eV
1361
-------------------------------------------------------------
1362
Transition Moments X 0.00000 Y 0.00000 Z 0.00000
1363
Transition Moments XX 0.00000 XY 0.00000 XZ -0.44533
1364
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
1365
Dipole Oscillator Strength 0.00000
1367
Occ. 5 a --- Virt. 7 a -0.98551 X
1368
Occ. 5 a --- Virt. 8 a 0.14359 X
1369
Occ. 5 a --- Virt. 12 a 0.08921 X
1370
-------------------------------------------------------------
1371
Root 3 singlet a 0.365819948 a.u. 9.9545 eV
1372
-------------------------------------------------------------
1373
Transition Moments X 0.00000 Y -0.59055 Z 0.00000
1374
Transition Moments XX 0.35060 XY 0.00000 XZ 0.00000
1375
Transition Moments YY 0.37471 YZ 0.00000 ZZ 0.05598
1376
Dipole Oscillator Strength 0.08505
1378
Occ. 3 a --- Virt. 7 a -0.05478 X
1379
Occ. 4 a --- Virt. 6 a -0.99408 X
1380
Occ. 4 a --- Virt. 9 a 0.07548 X
1381
-------------------------------------------------------------
1382
Root 4 singlet a 0.440990815 a.u. 12.0000 eV
1383
-------------------------------------------------------------
1384
Transition Moments X 0.34148 Y 0.00000 Z 0.00000
1385
Transition Moments XX 0.00000 XY -0.62414 XZ 0.00000
1386
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
1387
Dipole Oscillator Strength 0.03428
1389
Occ. 3 a --- Virt. 6 a -0.07804 X
1390
Occ. 4 a --- Virt. 7 a -0.98904 X
1391
Occ. 4 a --- Virt. 8 a 0.07022 X
1392
Occ. 4 a --- Virt. 12 a 0.08954 X
1393
-------------------------------------------------------------
1394
Root 5 singlet a 0.500327947 a.u. 13.6146 eV
1395
-------------------------------------------------------------
1396
Transition Moments X 0.80243 Y 0.00000 Z 0.00000
1397
Transition Moments XX 0.00000 XY -0.71650 XZ 0.00000
1398
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
1399
Dipole Oscillator Strength 0.21477
1401
Occ. 3 a --- Virt. 6 a 0.99222 X
1402
Occ. 3 a --- Virt. 10 a -0.05014 X
1403
Occ. 4 a --- Virt. 7 a -0.08333 X
1404
Occ. 4 a --- Virt. 8 a -0.05781 X
1407
Target symmetry = none
1408
Ground state energy = -75.218551087713
1409
Excitation energy = 0.284509346135
1410
Excited state energy = -74.934041741579
1413
Task times cpu: 17.3s wall: 18.2s
1420
Summary of allocated global arrays
1421
-----------------------------------
1422
No active global arrays
1426
GA Statistics for process 0
1427
------------------------------
1429
create destroy get put acc scatter gather read&inc
1430
calls: 6892 6892 3.86e+05 4.79e+04 1.39e+05 235 0 0
1431
number of processes/call 1.16e+00 2.40e+00 1.18e+00 1.60e+00 0.00e+00
1432
bytes total: 3.47e+08 5.53e+07 1.54e+08 1.58e+06 0.00e+00 0.00e+00
1433
bytes remote: 2.51e+08 3.49e+07 1.14e+08 -2.22e+04 0.00e+00 0.00e+00
1434
Max memory consumed for GA by this process: 592592 bytes
1436
MA_summarize_allocated_blocks: starting scan ...
1437
heap block './h2o.grinfo.0', handle 106, address 0x2afd9149ff40:
1438
type of elements: char
1439
number of elements: 1024
1440
address of client space: 0x2afd9149ff94
1441
index for client space: 47268364189813
1442
total number of bytes: 1112
1443
MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
1444
MA usage statistics:
1446
allocation statistics:
1449
current number of blocks 1 0
1450
maximum number of blocks 27 51
1451
current total bytes 1112 0
1452
maximum total bytes 8004792 22511880
1453
maximum total K-bytes 8005 22512
1454
maximum total M-bytes 9 23
1459
Please cite the following reference when publishing
1460
results obtained with NWChem:
1462
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
1463
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
1464
E. Apra, T.L. Windus, W.A. de Jong
1465
"NWChem: a comprehensive and scalable open-source
1466
solution for large scale molecular simulations"
1467
Comput. Phys. Commun. 181, 1477 (2010)
1468
doi:10.1016/j.cpc.2010.04.018
1470
AUTHORS & CONTRIBUTORS
1471
----------------------
1472
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
1473
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
1474
J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler,
1475
Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann,
1476
J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
1477
M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
1478
E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
1479
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
1480
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
1481
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
1482
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
1483
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
1484
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
1486
Total times cpu: 18.8s wall: 23.4s