1
argument 1 = h2o_core_hole.nw
5
============================== echo of input deck ==============================
24
occup # single determinant (core-hole)
40
================================================================================
47
Northwest Computational Chemistry Package (NWChem) 6.1.1
48
--------------------------------------------------------
51
Environmental Molecular Sciences Laboratory
52
Pacific Northwest National Laboratory
55
Copyright (c) 1994-2012
56
Pacific Northwest National Laboratory
57
Battelle Memorial Institute
59
NWChem is an open-source computational chemistry package
60
distributed under the terms of the
61
Educational Community License (ECL) 2.0
62
A copy of the license is included with this distribution
63
in the LICENSE.TXT file
68
This software and its documentation were developed at the
69
EMSL at Pacific Northwest National Laboratory, a multiprogram
70
national laboratory, operated for the U.S. Department of Energy
71
by Battelle under Contract Number DE-AC05-76RL01830. Support
72
for this work was provided by the Department of Energy Office
73
of Biological and Environmental Research, Office of Basic
74
Energy Sciences, and the Office of Advanced Scientific Computing.
81
program = ../../../bin/LINUX64/nwchem
82
date = Wed Mar 6 14:26:24 2013
84
compiled = Wed_Mar_06_14:22:30_2013
85
source = /home/niri/nwchem/nwchem-dev
86
nwchem branch = Development
87
nwchem revision = 23633
89
input = h2o_core_hole.nw
90
prefix = h2o_core_hole.
91
data base = ./h2o_core_hole.db
101
heap = 32768001 doubles = 250.0 Mbytes
102
stack = 32768001 doubles = 250.0 Mbytes
103
global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack)
104
total = 131072002 doubles = 1000.0 Mbytes
109
Directory information
110
---------------------
122
C2V symmetry detected
129
Geometry "geometry" -> ""
130
-------------------------
132
Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.)
135
---- ---------------- ---------- -------------- -------------- --------------
136
1 O 8.0000 0.00000000 0.00000000 0.22140000
137
2 H 1.0000 -1.43000000 0.00000000 -0.88560000
138
3 H 1.0000 1.43000000 0.00000000 -0.88560000
147
Effective nuclear repulsion energy (a.u.) 9.1971984402
149
Nuclear Dipole moment (a.u.)
150
----------------------------
152
---------------- ---------------- ----------------
153
0.0000000000 0.0000000000 0.0000000000
161
No. of unique centers 2
163
Symmetry unique atoms
172
Units are Angstrom for bonds and degrees for angles
174
Type Name I J K L M Value
175
----------- -------- ----- ----- ----- ----- ----- ----------
176
1 Stretch 1 2 0.95697
177
2 Stretch 1 3 0.95697
178
3 Bend 2 1 3 104.51124
185
O 0.00000000 0.00000000 0.11715984
186
H -0.75672347 0.00000000 -0.46863937
187
H 0.75672347 0.00000000 -0.46863937
189
==============================================================================
190
internuclear distances
191
------------------------------------------------------------------------------
192
center one | center two | atomic units | a.u.
193
------------------------------------------------------------------------------
194
2 H | 1 O | 1.80841 | 1.80841
195
3 H | 1 O | 1.80841 | 1.80841
196
------------------------------------------------------------------------------
197
number of included internuclear distances: 2
198
==============================================================================
202
==============================================================================
204
------------------------------------------------------------------------------
205
center 1 | center 2 | center 3 | degrees
206
------------------------------------------------------------------------------
207
2 H | 1 O | 3 H | 104.51
208
------------------------------------------------------------------------------
209
number of included internuclear angles: 1
210
==============================================================================
214
library name resolved from: environment
215
library file name is: </home/niri/nwchem/nwchem-dev/src/basis/libraries/>
217
Basis "ao basis" -> "" (cartesian)
221
Exponent Coefficients
222
-------------- ---------------------------------------------------------
223
1 S 5.48467170E+03 0.001831
224
1 S 8.25234950E+02 0.013950
225
1 S 1.88046960E+02 0.068445
226
1 S 5.29645000E+01 0.232714
227
1 S 1.68975700E+01 0.470193
228
1 S 5.79963530E+00 0.358521
230
2 S 1.55396160E+01 -0.110778
231
2 S 3.59993360E+00 -0.148026
232
2 S 1.01376180E+00 1.130767
234
3 P 1.55396160E+01 0.070874
235
3 P 3.59993360E+00 0.339753
236
3 P 1.01376180E+00 0.727159
238
4 S 2.70005800E-01 1.000000
240
5 P 2.70005800E-01 1.000000
242
6 D 8.00000000E-01 1.000000
246
Exponent Coefficients
247
-------------- ---------------------------------------------------------
248
1 S 1.87311370E+01 0.033495
249
1 S 2.82539370E+00 0.234727
250
1 S 6.40121700E-01 0.813757
252
2 S 1.61277800E-01 1.000000
256
Summary of "ao basis" -> "" (cartesian)
257
------------------------------------------------------------------------------
258
Tag Description Shells Functions and Types
259
---------------- ------------------------------ ------ ---------------------
269
Caching 1-el integrals
273
SCF calculation type: DFT
274
Wavefunction type: spin polarized.
276
No. of electrons : 10
281
Use of symmetry is: on ; symmetry adaption is: on
282
Maximum number of iterations: 30
283
AO basis - number of functions: 19
285
Convergence on energy requested: 1.00D-06
286
Convergence on density requested: 1.00D-05
287
Convergence on gradient requested: 5.00D-04
291
Becke half-and-half Method XC Potential
292
Hartree-Fock (Exact) Exchange 0.500
293
Slater Exchange Functional 0.500 local
294
Perdew 1991 LDA Correlation Functional 0.500 local
298
Grid used for XC integration: medium
299
Radial quadrature: Mura-Knowles
300
Angular quadrature: Lebedev.
301
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
302
--- ---------- --------- --------- ---------
306
Number of quadrature shells: 94
307
Spatial weights used: Erf1
309
Convergence Information
310
-----------------------
311
Convergence aids based upon iterative change in
312
total energy or number of iterations.
313
Levelshifting, if invoked, occurs when the
314
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
315
DIIS, if invoked, will attempt to extrapolate
316
using up to (NFOCK): 10 stored Fock matrices.
318
Damping( 0%) Levelshifting(0.5) DIIS
319
--------------- ------------------- ---------------
320
dE on: start ASAP start
321
dE off: 2 iters 30 iters 30 iters
324
Screening Tolerance Information
325
-------------------------------
326
Density screening/tol_rho: 1.00D-10
327
AO Gaussian exp screening on grid/accAOfunc: 14
328
CD Gaussian exp screening on grid/accCDfunc: 20
329
XC Gaussian exp screening on grid/accXCfunc: 20
330
Schwarz screening/accCoul: 1.00D-08
333
Superposition of Atomic Density Guess
334
-------------------------------------
336
Sum of atomic energies: -75.75081731
338
Non-variational initial energy
339
------------------------------
341
Total energy = -75.919952
342
1-e energy = -121.737767
343
2-e energy = 36.620616
348
Symmetry analysis of molecular orbitals - initial alpha
349
-------------------------------------------------------
351
Numbering of irreducible representations:
357
1 a1 2 a1 3 b1 4 a1 5 b2
358
6 a1 7 b1 8 b1 9 a1 10 b2
359
11 a1 12 b1 13 a1 14 a1 15 a2
362
Symmetry analysis of molecular orbitals - initial beta
363
------------------------------------------------------
365
Numbering of irreducible representations:
371
1 a1 2 a1 3 b1 4 a1 5 b2
372
6 a1 7 b1 8 b1 9 a1 10 b2
373
11 a1 12 b1 13 a1 14 a1 15 a2
375
Time after variat. SCF: 0.1
376
Time prior to 1st pass: 0.1
378
#quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0%
381
Integral file = ./h2o_core_hole.aoints.0
382
Record size in doubles = 65536 No. of integs per rec = 43688
383
Max. records in memory = 2 Max. records in file = 6892
384
No. of bits per label = 8 No. of bits per value = 64
387
File balance: exchanges= 0 moved= 0 time= 0.0
390
Grid_pts file = ./h2o_core_hole.gridpts.0
391
Record size in doubles = 12289 No. of grid_pts per rec = 3070
392
Max. records in memory = 5 Max. recs in file = 36761
395
Memory utilization after 1st SCF pass:
396
Heap Space remaining (MW): 32.57 32573877
397
Stack Space remaining (MW): 32.77 32767718
399
convergence iter energy DeltaE RMS-Dens Diis-err time
400
---------------- ----- ----------------- --------- --------- --------- ------
401
d= 0,ls=0.0,diis 1 -75.8891634869 -8.51D+01 1.46D-02 1.01D-01 0.1
403
Grid integrated density: 9.000001208857
404
Requested integration accuracy: 0.10E-05
405
d= 0,ls=0.0,diis 2 -55.1949318908 2.07D+01 9.64D-03 3.82D+00 0.2
407
Grid integrated density: 9.000001299377
408
Requested integration accuracy: 0.10E-05
409
d= 0,ls=0.0,diis 3 -55.6131623545 -4.18D-01 5.61D-03 2.24D+00 0.2
411
Grid integrated density: 9.000001352198
412
Requested integration accuracy: 0.10E-05
413
d= 0,ls=0.0,diis 4 -55.7871484585 -1.74D-01 1.16D-02 1.42D+00 0.2
415
Grid integrated density: 9.000001496134
416
Requested integration accuracy: 0.10E-05
417
d= 0,ls=0.0,diis 5 -56.0265787294 -2.39D-01 1.35D-02 3.58D-01 0.2
419
Grid integrated density: 9.000001693342
420
Requested integration accuracy: 0.10E-05
421
d= 0,ls=0.0,diis 6 -56.1080172647 -8.14D-02 1.04D-03 1.59D-03 0.2
423
Grid integrated density: 9.000001677550
424
Requested integration accuracy: 0.10E-05
426
d= 0,ls=0.0,diis 7 -56.1084366548 -4.19D-04 1.78D-04 3.96D-05 0.2
428
Grid integrated density: 9.000001776155
429
Requested integration accuracy: 0.10E-05
430
d= 0,ls=0.0,diis 8 -56.1084452554 -8.60D-06 3.75D-05 1.31D-06 0.3
432
Grid integrated density: 9.000001775407
433
Requested integration accuracy: 0.10E-05
434
d= 0,ls=0.0,diis 9 -56.1084453964 -1.41D-07 1.96D-05 7.30D-07 0.3
436
Grid integrated density: 9.000001775793
437
Requested integration accuracy: 0.10E-05
438
d= 0,ls=0.0,diis 10 -56.1084456232 -2.27D-07 1.73D-06 1.74D-09 0.3
442
Total DFT energy = -56.108445623172
443
One electron energy = -95.295074957405
444
Coulomb energy = 37.219997994963
445
Exchange-Corr. energy = -7.230567100928
446
Nuclear repulsion energy = 9.197198440198
448
Numeric. integr. density = 9.000001775793
450
Total iterative time = 0.2s
454
Occupations of the irreducible representations
455
----------------------------------------------
458
-------- -------- --------
465
DFT Final Alpha Molecular Orbital Analysis
466
------------------------------------------
468
Vector 1 Occ=1.000000D+00 E=-2.302318D+01 Symmetry=a1
469
MO Center= 5.7D-19, -1.0D-20, 1.2D-01, r^2= 1.4D-02
470
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
471
----- ------------ --------------- ----- ------------ ---------------
474
Vector 2 Occ=1.000000D+00 E=-1.761791D+00 Symmetry=a1
475
MO Center= -4.8D-17, 1.4D-17, -4.6D-02, r^2= 4.1D-01
476
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
477
----- ------------ --------------- ----- ------------ ---------------
478
2 0.603460 1 O s 6 0.519838 1 O s
481
Vector 3 Occ=1.000000D+00 E=-1.185504D+00 Symmetry=b1
482
MO Center= 6.1D-17, -3.4D-19, -1.6D-02, r^2= 5.1D-01
483
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
484
----- ------------ --------------- ----- ------------ ---------------
485
3 0.713184 1 O px 7 0.207970 1 O px
486
16 -0.182774 2 H s 18 0.182774 3 H s
488
Vector 4 Occ=1.000000D+00 E=-1.068881D+00 Symmetry=a1
489
MO Center= 8.9D-17, -3.4D-17, 2.1D-01, r^2= 4.4D-01
490
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
491
----- ------------ --------------- ----- ------------ ---------------
492
5 0.750836 1 O pz 6 0.263967 1 O s
493
9 0.235335 1 O pz 2 0.190759 1 O s
495
Vector 5 Occ=1.000000D+00 E=-1.011753D+00 Symmetry=b2
496
MO Center= 1.1D-16, 2.9D-17, 9.9D-02, r^2= 4.0D-01
497
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
498
----- ------------ --------------- ----- ------------ ---------------
499
4 0.818821 1 O py 8 0.294245 1 O py
501
Vector 6 Occ=0.000000D+00 E=-2.456843D-01 Symmetry=a1
502
MO Center= 0.0D+00, 2.1D-18, -6.6D-01, r^2= 2.1D+00
503
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
504
----- ------------ --------------- ----- ------------ ---------------
505
6 1.073069 1 O s 17 -0.864612 2 H s
506
19 -0.864612 3 H s 5 -0.292242 1 O pz
507
9 -0.280098 1 O pz 2 0.211342 1 O s
508
16 -0.179731 2 H s 18 -0.179731 3 H s
510
Vector 7 Occ=0.000000D+00 E=-1.727398D-01 Symmetry=b1
511
MO Center= 4.4D-16, -2.4D-34, -5.6D-01, r^2= 2.2D+00
512
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
513
----- ------------ --------------- ----- ------------ ---------------
514
17 1.088596 2 H s 19 -1.088596 3 H s
515
7 0.480474 1 O px 3 0.450398 1 O px
516
16 0.223290 2 H s 18 -0.223290 3 H s
518
Vector 8 Occ=0.000000D+00 E= 4.338117D-01 Symmetry=b2
519
MO Center= 1.9D-17, 3.9D-20, 1.0D-01, r^2= 1.3D+00
520
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
521
----- ------------ --------------- ----- ------------ ---------------
522
8 1.116740 1 O py 4 -0.815828 1 O py
524
Vector 9 Occ=0.000000D+00 E= 4.341962D-01 Symmetry=a1
525
MO Center= -8.6D-16, -5.6D-17, 3.7D-01, r^2= 1.4D+00
526
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
527
----- ------------ --------------- ----- ------------ ---------------
528
9 1.019289 1 O pz 5 -0.800011 1 O pz
529
17 0.461567 2 H s 19 0.461567 3 H s
530
16 -0.289658 2 H s 18 -0.289658 3 H s
532
Vector 10 Occ=0.000000D+00 E= 4.863502D-01 Symmetry=b1
533
MO Center= 1.3D-15, 3.1D-33, -3.2D-01, r^2= 1.8D+00
534
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
535
----- ------------ --------------- ----- ------------ ---------------
536
17 0.945714 2 H s 19 -0.945714 3 H s
537
16 -0.804272 2 H s 18 0.804272 3 H s
538
12 -0.368132 1 O dxz 3 -0.297372 1 O px
540
Vector 11 Occ=0.000000D+00 E= 5.805039D-01 Symmetry=a1
541
MO Center= -5.5D-15, 1.9D-18, -2.9D-01, r^2= 1.7D+00
542
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
543
----- ------------ --------------- ----- ------------ ---------------
544
6 1.255486 1 O s 2 -0.761681 1 O s
545
16 0.755782 2 H s 18 0.755782 3 H s
546
17 -0.658266 2 H s 19 -0.658266 3 H s
547
9 0.465574 1 O pz 13 -0.295724 1 O dyy
550
Vector 12 Occ=0.000000D+00 E= 6.368892D-01 Symmetry=b1
551
MO Center= 5.7D-15, 6.6D-31, 1.8D-01, r^2= 1.7D+00
552
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
553
----- ------------ --------------- ----- ------------ ---------------
554
7 1.811810 1 O px 17 0.962007 2 H s
555
19 -0.962007 3 H s 3 -0.806821 1 O px
557
Vector 13 Occ=0.000000D+00 E= 8.606477D-01 Symmetry=a1
558
MO Center= -4.2D-17, 1.3D-17, -3.3D-01, r^2= 1.5D+00
559
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
560
----- ------------ --------------- ----- ------------ ---------------
561
6 3.625848 1 O s 2 -1.462119 1 O s
562
9 -1.000178 1 O pz 17 -0.778759 2 H s
563
19 -0.778759 3 H s 10 -0.643063 1 O dxx
564
16 -0.394117 2 H s 18 -0.394117 3 H s
565
15 -0.335992 1 O dzz 5 0.248798 1 O pz
567
Vector 14 Occ=0.000000D+00 E= 1.403937D+00 Symmetry=a1
568
MO Center= -2.9D-17, -8.4D-17, 1.8D-01, r^2= 6.2D-01
569
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
570
----- ------------ --------------- ----- ------------ ---------------
571
15 1.007818 1 O dzz 10 -0.572435 1 O dxx
572
13 -0.370165 1 O dyy 6 -0.287644 1 O s
575
Vector 15 Occ=0.000000D+00 E= 1.416023D+00 Symmetry=a2
576
MO Center= -2.1D-16, 8.8D-17, 1.2D-01, r^2= 6.1D-01
577
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
578
----- ------------ --------------- ----- ------------ ---------------
582
DFT Final Beta Molecular Orbital Analysis
583
-----------------------------------------
585
Vector 1 Occ=0.000000D+00 E=-1.989448D+01 Symmetry=a1
586
MO Center= -1.1D-18, 1.1D-20, 1.2D-01, r^2= 1.5D-02
587
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
588
----- ------------ --------------- ----- ------------ ---------------
591
Vector 2 Occ=1.000000D+00 E=-1.685352D+00 Symmetry=a1
592
MO Center= -1.4D-17, -2.2D-18, -6.5D-02, r^2= 4.3D-01
593
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
594
----- ------------ --------------- ----- ------------ ---------------
595
2 0.558679 1 O s 6 0.470587 1 O s
598
Vector 3 Occ=1.000000D+00 E=-1.142396D+00 Symmetry=b1
599
MO Center= -1.4D-17, 9.9D-37, -3.6D-02, r^2= 5.6D-01
600
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
601
----- ------------ --------------- ----- ------------ ---------------
602
3 0.666504 1 O px 7 0.235002 1 O px
603
16 -0.201903 2 H s 18 0.201903 3 H s
605
Vector 4 Occ=1.000000D+00 E=-1.013879D+00 Symmetry=a1
606
MO Center= 8.7D-19, 1.4D-33, 2.2D-01, r^2= 4.8D-01
607
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
608
----- ------------ --------------- ----- ------------ ---------------
609
5 0.708889 1 O pz 9 0.275227 1 O pz
610
6 0.262799 1 O s 2 0.198067 1 O s
612
Vector 5 Occ=1.000000D+00 E=-9.558541D-01 Symmetry=b2
613
MO Center= 7.7D-17, 6.7D-18, 9.7D-02, r^2= 4.3D-01
614
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
615
----- ------------ --------------- ----- ------------ ---------------
616
4 0.784924 1 O py 8 0.339477 1 O py
618
Vector 6 Occ=0.000000D+00 E=-2.324231D-01 Symmetry=a1
619
MO Center= 5.6D-17, 4.6D-19, -6.5D-01, r^2= 2.2D+00
620
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
621
----- ------------ --------------- ----- ------------ ---------------
622
6 1.095778 1 O s 17 -0.881938 2 H s
623
19 -0.881938 3 H s 9 -0.313222 1 O pz
624
5 -0.292907 1 O pz 2 0.202680 1 O s
625
16 -0.169966 2 H s 18 -0.169966 3 H s
627
Vector 7 Occ=0.000000D+00 E=-1.606074D-01 Symmetry=b1
628
MO Center= -1.1D-16, -2.3D-33, -5.6D-01, r^2= 2.2D+00
629
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
630
----- ------------ --------------- ----- ------------ ---------------
631
17 1.123532 2 H s 19 -1.123532 3 H s
632
7 0.544639 1 O px 3 0.452020 1 O px
633
16 0.213557 2 H s 18 -0.213557 3 H s
635
Vector 8 Occ=0.000000D+00 E= 4.676196D-01 Symmetry=a1
636
MO Center= -6.2D-17, -7.8D-18, 3.2D-01, r^2= 1.4D+00
637
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
638
----- ------------ --------------- ----- ------------ ---------------
639
9 0.946475 1 O pz 5 -0.821487 1 O pz
640
17 0.456079 2 H s 19 0.456079 3 H s
641
16 -0.340296 2 H s 18 -0.340296 3 H s
643
Vector 9 Occ=0.000000D+00 E= 4.687445D-01 Symmetry=b2
644
MO Center= 8.0D-17, 1.5D-22, 1.1D-01, r^2= 1.3D+00
645
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
646
----- ------------ --------------- ----- ------------ ---------------
647
8 1.103845 1 O py 4 -0.848491 1 O py
649
Vector 10 Occ=0.000000D+00 E= 4.818386D-01 Symmetry=b1
650
MO Center= 2.1D-15, 4.7D-17, -2.5D-01, r^2= 1.8D+00
651
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
652
----- ------------ --------------- ----- ------------ ---------------
653
17 -0.853215 2 H s 19 0.853215 3 H s
654
16 0.814272 2 H s 18 -0.814272 3 H s
655
12 0.368677 1 O dxz 3 0.238908 1 O px
658
Vector 11 Occ=0.000000D+00 E= 5.825755D-01 Symmetry=a1
659
MO Center= -1.7D-15, 8.1D-19, -2.5D-01, r^2= 1.6D+00
660
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
661
----- ------------ --------------- ----- ------------ ---------------
662
6 1.155130 1 O s 16 0.756938 2 H s
663
18 0.756938 3 H s 2 -0.723443 1 O s
664
17 -0.605593 2 H s 19 -0.605593 3 H s
665
9 0.553584 1 O pz 13 -0.305703 1 O dyy
668
Vector 12 Occ=0.000000D+00 E= 6.704322D-01 Symmetry=b1
669
MO Center= -2.0D-16, -2.5D-17, 1.3D-01, r^2= 1.7D+00
670
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
671
----- ------------ --------------- ----- ------------ ---------------
672
7 1.780963 1 O px 17 1.007129 2 H s
673
19 -1.007129 3 H s 3 -0.863261 1 O px
675
Vector 13 Occ=0.000000D+00 E= 8.676457D-01 Symmetry=a1
676
MO Center= -4.3D-16, 7.0D-17, -3.4D-01, r^2= 1.5D+00
677
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
678
----- ------------ --------------- ----- ------------ ---------------
679
6 3.690685 1 O s 2 -1.493003 1 O s
680
9 -1.006952 1 O pz 17 -0.809653 2 H s
681
19 -0.809653 3 H s 10 -0.654821 1 O dxx
682
15 -0.356820 1 O dzz 16 -0.356170 2 H s
683
18 -0.356170 3 H s 5 0.275734 1 O pz
685
Vector 14 Occ=0.000000D+00 E= 1.402465D+00 Symmetry=a1
686
MO Center= 1.3D-18, 6.9D-17, 1.8D-01, r^2= 6.2D-01
687
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
688
----- ------------ --------------- ----- ------------ ---------------
689
15 1.008958 1 O dzz 10 -0.571271 1 O dxx
690
13 -0.369483 1 O dyy 6 -0.289616 1 O s
693
Vector 15 Occ=0.000000D+00 E= 1.414661D+00 Symmetry=a2
694
MO Center= -1.1D-16, -3.8D-17, 1.2D-01, r^2= 6.1D-01
695
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
696
----- ------------ --------------- ----- ------------ ---------------
700
alpha - beta orbital overlaps
701
-----------------------------
704
alpha 1 2 3 4 5 6 7 8 9 10
705
beta 1 2 3 4 5 6 7 9 8 10
706
overlap 1.000 0.999 0.999 0.999 0.999 0.999 0.999 0.999 0.997 0.996
709
alpha 11 12 13 14 15 16 17 18 19
710
beta 11 12 13 14 15 16 17 18 19
711
overlap 0.998 0.995 0.999 1.000 1.000 1.000 1.000 1.000 0.999
713
--------------------------
714
Expectation value of S2:
715
--------------------------
716
<S2> = 1.0082 (Exact = 0.0000)
721
x = 0.00000000 y = 0.00000000 z = 0.09751021
723
moments of inertia (a.u.)
725
2.193637940261 0.000000000000 0.000000000000
726
0.000000000000 6.315440625261 0.000000000000
727
0.000000000000 0.000000000000 4.121802685000
729
Multipole analysis of the density
730
---------------------------------
732
L x y z total alpha beta nuclear
733
- - - - ----- ----- ---- -------
734
0 0 0 0 1.000000 -5.000000 -4.000000 10.000000
736
1 1 0 0 0.000000 0.000000 0.000000 0.000000
737
1 0 1 0 0.000000 0.000000 0.000000 0.000000
738
1 0 0 1 -1.085217 -0.680969 -0.404249 0.000000
740
2 2 0 0 -0.949034 -2.409657 -2.629178 4.089800
741
2 1 1 0 0.000000 0.000000 0.000000 0.000000
742
2 1 0 1 0.000000 0.000000 0.000000 0.000000
743
2 0 2 0 -3.895548 -1.882949 -2.012599 0.000000
744
2 0 1 1 0.000000 0.000000 0.000000 0.000000
745
2 0 0 2 -2.694071 -2.270841 -2.383949 1.960718
748
Parallel integral file used 4 records with 0 large values
751
Task times cpu: 0.3s wall: 1.2s
758
Summary of allocated global arrays
759
-----------------------------------
760
No active global arrays
764
GA Statistics for process 0
765
------------------------------
767
create destroy get put acc scatter gather read&inc
768
calls: 502 502 4860 1063 1764 0 0 0
769
number of processes/call 1.52e+00 1.36e+00 1.47e+00 0.00e+00 0.00e+00
770
bytes total: 3.10e+06 8.83e+05 1.27e+06 0.00e+00 0.00e+00 0.00e+00
771
bytes remote: 1.17e+06 1.85e+05 5.73e+05 0.00e+00 0.00e+00 0.00e+00
772
Max memory consumed for GA by this process: 113400 bytes
774
MA_summarize_allocated_blocks: starting scan ...
775
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
778
allocation statistics:
781
current number of blocks 0 0
782
maximum number of blocks 24 49
783
current total bytes 0 0
784
maximum total bytes 1552992 22510856
785
maximum total K-bytes 1553 22511
786
maximum total M-bytes 2 23
791
Please cite the following reference when publishing
792
results obtained with NWChem:
794
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
795
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
796
E. Apra, T.L. Windus, W.A. de Jong
797
"NWChem: a comprehensive and scalable open-source
798
solution for large scale molecular simulations"
799
Comput. Phys. Commun. 181, 1477 (2010)
800
doi:10.1016/j.cpc.2010.04.018
802
AUTHORS & CONTRIBUTORS
803
----------------------
804
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
805
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
806
J. Hammond, J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata,
807
J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison,
808
M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
809
B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
810
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
811
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols,
812
K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski,
813
T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening,
814
M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi,
815
R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu,
816
L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor,
817
G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
819
Total times cpu: 0.3s wall: 2.4s