6
Northwest Computational Chemistry Package (NWChem) 5.1
6
ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'.
7
All connections between all procs tested: SUCCESS
8
argument 1 = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/hi_nodisk/hi_nodisk.nw
12
============================== echo of input deck ==============================
16
geometry noautoz units angstrom
17
H 0.00000000 0.00000000 -1.61179148
18
I 0.00000000 0.00000000 0.02355241
22
* library "DZVP (DFT Orbital)"
35
================================================================================
42
Northwest Computational Chemistry Package (NWChem) 6.0
7
43
------------------------------------------------------
10
46
Environmental Molecular Sciences Laboratory
11
47
Pacific Northwest National Laboratory
18
COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999
19
2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007
20
Pacific Northwest National Laboratory,
21
Battelle Memorial Institute.
23
>>> All Rights Reserved <<<
29
This material was prepared as an account of work sponsored
30
by an agency of the United States Government. Neither the
31
United States Government nor the United States Department
32
of Energy, nor Battelle, nor any of their employees, MAKES
33
ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
34
LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
35
OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
36
SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
37
WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.
43
This software (including any documentation) is being made
44
available to you for your internal use only, solely for use
45
in performance of work directly for the U.S. Federal
46
Government or work under contracts with the U.S. Department
47
of Energy or other U.S. Federal Government agencies. This
48
software is a version which has not yet been evaluated and
49
cleared for commercialization. Adherence to this notice
50
may be necessary for the author, Battelle Memorial
51
Institute, to successfully assert copyright in and
52
commercialize this software. This software is not intended
53
for duplication or distribution to third parties without
54
the permission of the Manager of Software Products at
55
Pacific Northwest National Laboratory, Richland,
50
Copyright (c) 1994-2010
51
Pacific Northwest National Laboratory
52
Battelle Memorial Institute
54
NWChem is an open-source computational chemistry package
55
distributed under the terms of the
56
Educational Community License (ECL) 2.0
57
A copy of the license is included with this distribution
58
in the LICENSE.TXT file
62
This software and its documentation were produced with
63
Government support under Contract Number DE-AC05-76RL01830
64
awarded by the United States Department of Energy. The
65
Government retains a paid-up non-exclusive, irrevocable
66
worldwide license to reproduce, prepare derivative works,
67
perform publicly and display publicly by or for the
68
Government, including the right to distribute to other
69
Government contractors.
63
This software and its documentation were developed at the
64
EMSL at Pacific Northwest National Laboratory, a multiprogram
65
national laboratory, operated for the U.S. Department of Energy
66
by Battelle under Contract Number DE-AC05-76RL01830. Support
67
for this work was provided by the Department of Energy Office
68
of Biological and Environmental Research, Office of Basic
69
Energy Sciences, and the Office of Advanced Scientific Computing.
76
program = ../../../bin/LINUX64/nwchem
77
date = Mon Apr 28 18:02:02 2008
76
program = /scratch/nwchem
77
date = Fri Oct 29 11:38:37 2010
79
compiled = Mon_Apr_28_17:27:32_2008
80
source = /home/niri/nwchem/nwchem-dev
81
nwchem branch = Development
79
compiled = Thu_Oct_28_07:10:53_2010
80
source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/
82
input = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/hi_nodisk/hi_nodisk.nw
83
83
prefix = hi_nodisk.
84
84
data base = ./hi_nodisk.db
94
heap = 13107201 doubles = 100.0 Mbytes
95
stack = 13107201 doubles = 100.0 Mbytes
96
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
97
total = 52428802 doubles = 400.0 Mbytes
94
heap = 104857601 doubles = 800.0 Mbytes
95
stack = 104857601 doubles = 800.0 Mbytes
96
global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack)
97
total = 419430402 doubles = 3200.0 Mbytes
102
102
Directory information
103
103
---------------------
111
111
NWChem Input Module
112
112
-------------------
116
116
Scaling coordinates for geometry "geometry" by 1.889725989
117
117
(inverse scale = 0.529177249)
119
119
ORDER OF PRIMARY AXIS IS BEING SET TO 4
120
120
C4V symmetry detected
123
123
Geometry "geometry" -> ""
124
124
-------------------------
126
126
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
128
128
No. Tag Charge X Y Z
129
129
---- ---------------- ---------- -------------- -------------- --------------
130
130
1 H 1.0000 0.00000000 0.00000000 -1.60505974
131
131
2 I 53.0000 0.00000000 0.00000000 0.03028415
140
140
Effective nuclear repulsion energy (a.u.) 17.1501507227
290
292
1 S 2.63840810E+03 -0.216294
291
293
1 S 8.58774400E+02 -0.462395
292
294
1 S 2.96302520E+02 -0.384842
294
296
2 S 5.61837220E+02 0.114228
295
297
2 S 6.90401460E+01 -0.632291
296
298
2 S 2.99806350E+01 -0.442018
298
300
3 S 5.48696840E+01 -0.270799
299
301
3 S 9.99545850E+00 0.842647
300
302
3 S 4.58886780E+00 0.309166
302
304
4 S 9.12082560E+00 -0.341022
303
305
4 S 2.11967870E+00 0.810065
304
306
4 S 9.70892500E-01 0.396754
306
308
5 S 1.58799650E+00 0.262971
307
309
5 S 2.95335600E-01 -0.751041
309
311
6 S 1.16401600E-01 1.000000
311
313
7 P 4.08945540E+03 -0.007237
312
314
7 P 9.67033590E+02 -0.055839
313
315
7 P 3.09442130E+02 -0.234024
314
316
7 P 1.12458860E+02 -0.504702
315
317
7 P 4.31185900E+01 -0.365963
317
319
8 P 1.64646200E+02 -0.025233
318
320
8 P 2.07365830E+01 0.494419
319
321
8 P 8.15583040E+00 0.574146
321
323
9 P 3.71048720E+00 0.429996
322
324
9 P 1.62499900E+00 0.526237
323
325
9 P 7.14621600E-01 0.123406
325
327
10 P 4.62819300E-01 0.353725
326
328
10 P 1.86431200E-01 0.535583
328
330
11 P 7.14835000E-02 1.000000
330
332
12 D 4.17503240E+02 -0.012725
331
333
12 D 1.23614830E+02 -0.091521
332
334
12 D 4.57790390E+01 -0.307099
333
335
12 D 1.83916630E+01 -0.499640
334
336
12 D 7.42179320E+00 -0.308307
336
13 D 6.27385860E+00 -0.259300
337
13 D 2.35941460E+00 -0.565076
338
13 D 6.27385860E+00 -0.259301
339
13 D 2.35941460E+00 -0.565077
338
340
13 D 8.37796600E-01 -0.352369
340
342
14 D 2.44000000E-01 1.000000
344
346
Summary of "ao basis" -> "ao basis" (spherical)
432
430
2-e energy = 2606.478012
437
435
Symmetry analysis of molecular orbitals - initial
438
436
-------------------------------------------------
441
439
!! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated
445
!! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated
443
!! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated
447
445
Numbering of irreducible representations:
449
447
1 a1 2 a2 3 b1 4 b2 5 e
451
449
Orbital symmetries:
453
451
1 a1 2 a1 3 a1 4 e 5 e
454
452
6 a1 7 a1 8 e 9 e 10 a1
455
11 e 12 e 13 b2 14 b1 15 a1
453
11 e 12 e 13 b1 14 b2 15 a1
456
454
16 a1 17 e 18 e 19 a1 20 e
457
455
21 e 22 b1 23 b2 24 a1 25 a1
458
456
26 e 27 e 28 a1 29 a1 30 e
459
457
31 e 32 e 33 e 34 a1 35 b1
462
Time after variat. SCF: 0.6
463
Time prior to 1st pass: 0.6
460
Time after variat. SCF: 1.0
461
Time prior to 1st pass: 1.0
465
463
#quartets = 9.316D+03 #integrals = 4.468D+04 #direct = 0.0% #cached =100.0%
468
466
Integral file = ./hi_nodisk.aoints.0
469
467
Record size in doubles = 65536 No. of integs per rec = 43688
470
Max. records in memory = 2 Max. records in file = 82252
468
Max. records in memory = 2 Max. records in file = 169376
471
469
No. of bits per label = 8 No. of bits per value = 64
474
472
File balance: exchanges= 0 moved= 0 time= 0.0
477
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
481
475
Memory utilization after 1st SCF pass:
482
Heap Space remaining (MW): 12.97 12968289
483
Stack Space remaining (MW): 13.11 13106897
476
Heap Space remaining (MW): 104.72 104718689
477
Stack Space remaining (MW): 104.86 104857297
485
479
convergence iter energy DeltaE RMS-Dens Diis-err time
486
480
---------------- ----- ----------------- --------- --------- --------- ------
487
d= 0,ls=0.0,diis 1 -6920.4412305834 -6.94D+03 1.62D-02 1.45D-01 1.4
489
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
492
d= 0,ls=0.0,diis 2 -6920.4488280540 -7.60D-03 1.01D-02 4.78D-02 1.5
493
d= 0,ls=0.0,diis 3 -6920.4582944741 -9.47D-03 3.31D-03 6.76D-03 1.6
494
d= 0,ls=0.0,diis 4 -6920.4598523703 -1.56D-03 4.50D-04 5.42D-05 1.8
496
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
499
d= 0,ls=0.0,diis 5 -6920.4598616322 -9.26D-06 6.65D-05 1.91D-06 1.9
501
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
504
d= 0,ls=0.0,diis 6 -6920.4598620004 -3.68D-07 7.67D-06 2.60D-08 2.0
507
Total DFT energy = -6920.459862000377
508
One electron energy = -9542.697432360208
509
Coulomb energy = 2781.863475634959
510
Exchange-Corr. energy = -176.776055997852
481
d= 0,ls=0.0,diis 1 -6920.4412305835 -6.94D+03 1.62D-02 1.45D-01 1.5
483
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
486
d= 0,ls=0.0,diis 2 -6920.4488280541 -7.60D-03 1.01D-02 4.78D-02 1.6
488
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
491
d= 0,ls=0.0,diis 3 -6920.4582944740 -9.47D-03 3.31D-03 6.76D-03 1.7
492
d= 0,ls=0.0,diis 4 -6920.4598523704 -1.56D-03 4.50D-04 5.42D-05 1.7
493
d= 0,ls=0.0,diis 5 -6920.4598616318 -9.26D-06 6.65D-05 1.91D-06 1.8
494
d= 0,ls=0.0,diis 6 -6920.4598620003 -3.69D-07 7.67D-06 2.60D-08 1.9
497
Total DFT energy = -6920.459862000293
498
One electron energy = -9542.697432356399
499
Coulomb energy = 2781.863475631073
500
Exchange-Corr. energy = -176.776055997689
511
501
Nuclear repulsion energy = 17.150150722723
513
Numeric. integr. density = 54.000000190612
515
Total iterative time = 1.4s
503
Numeric. integr. density = 54.000000190524
505
Total iterative time = 1.0s
519
509
DFT Final Molecular Orbital Analysis
520
510
------------------------------------
522
512
Vector 17 Occ=2.000000D+00 E=-4.765087D+00 Symmetry=e
523
MO Center= 6.8D-17, 4.5D-16, 2.9D-02, r^2= 2.1D-01
513
MO Center= 6.8D-17, 1.1D-16, 2.9D-02, r^2= 2.1D-01
524
514
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
525
515
----- ------------ --------------- ----- ------------ ---------------
526
16 -1.176185 2 I py 13 0.715251 2 I py
516
16 -1.174922 2 I py 13 0.714483 2 I py
529
519
Vector 18 Occ=2.000000D+00 E=-4.765087D+00 Symmetry=e
530
MO Center= -6.2D-16, 4.8D-17, 2.9D-02, r^2= 2.1D-01
520
MO Center= -7.5D-17, 4.7D-17, 2.9D-02, r^2= 2.1D-01
531
521
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
532
522
----- ------------ --------------- ----- ------------ ---------------
533
15 1.176185 2 I px 12 -0.715251 2 I px
523
15 -1.174922 2 I px 12 0.714483 2 I px
536
526
Vector 19 Occ=2.000000D+00 E=-2.047652D+00 Symmetry=a1
537
MO Center= 1.2D-16, 1.3D-16, 3.0D-02, r^2= 2.8D-01
527
MO Center= 3.7D-17, -1.3D-16, 3.0D-02, r^2= 2.8D-01
538
528
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
539
529
----- ------------ --------------- ----- ------------ ---------------
540
530
31 1.072487 2 I d 0 26 -0.418889 2 I d 0
542
532
Vector 20 Occ=2.000000D+00 E=-2.041687D+00 Symmetry=e
543
MO Center= 1.3D-16, 1.3D-16, 3.1D-02, r^2= 2.8D-01
533
MO Center= 8.8D-17, -2.0D-17, 3.1D-02, r^2= 2.8D-01
544
534
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
545
535
----- ------------ --------------- ----- ------------ ---------------
546
30 -0.907382 2 I d -1 32 0.572601 2 I d 1
547
25 0.354388 2 I d -1 27 -0.223636 2 I d 1
536
32 -1.069042 2 I d 1 27 0.417526 2 I d 1
549
538
Vector 21 Occ=2.000000D+00 E=-2.041687D+00 Symmetry=e
550
MO Center= 7.4D-17, -7.7D-17, 3.1D-02, r^2= 2.8D-01
539
MO Center= 2.2D-18, 4.8D-17, 3.1D-02, r^2= 2.8D-01
551
540
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
552
541
----- ------------ --------------- ----- ------------ ---------------
553
32 -0.907382 2 I d 1 30 -0.572601 2 I d -1
554
27 0.354388 2 I d 1 25 0.223636 2 I d -1
542
30 1.069042 2 I d -1 25 -0.417526 2 I d -1
556
544
Vector 22 Occ=2.000000D+00 E=-2.028201D+00 Symmetry=b1
557
MO Center= 4.7D-16, -8.4D-16, 3.0D-02, r^2= 2.8D-01
545
MO Center= 3.9D-17, -1.4D-16, 3.0D-02, r^2= 2.8D-01
558
546
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
559
547
----- ------------ --------------- ----- ------------ ---------------
560
33 1.073299 2 I d 2 28 -0.419120 2 I d 2
548
33 -1.073299 2 I d 2 28 0.419120 2 I d 2
562
550
Vector 23 Occ=2.000000D+00 E=-2.028201D+00 Symmetry=b2
563
MO Center= 1.2D-15, 1.6D-16, 3.0D-02, r^2= 2.8D-01
551
MO Center= -4.9D-17, -2.2D-17, 3.0D-02, r^2= 2.8D-01
564
552
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
565
553
----- ------------ --------------- ----- ------------ ---------------
566
29 -1.073299 2 I d -2 24 0.419120 2 I d -2
554
29 1.073299 2 I d -2 24 -0.419120 2 I d -2
568
556
Vector 24 Occ=2.000000D+00 E=-6.740450D-01 Symmetry=a1
569
MO Center= -8.6D-15, -1.1D-14, -3.2D-01, r^2= 1.4D+00
557
MO Center= -4.0D-15, 7.4D-15, -3.2D-01, r^2= 1.4D+00
570
558
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
571
559
----- ------------ --------------- ----- ------------ ---------------
572
560
7 -0.626731 2 I s 6 -0.546183 2 I s
573
561
8 0.419640 2 I s 5 0.251799 2 I s
576
564
Vector 25 Occ=2.000000D+00 E=-4.144635D-01 Symmetry=a1
577
MO Center= -1.3D-14, -7.2D-15, -3.1D-01, r^2= 2.1D+00
565
MO Center= -3.0D-15, 1.7D-15, -3.1D-01, r^2= 2.1D+00
578
566
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
579
567
----- ------------ --------------- ----- ------------ ---------------
580
20 0.659277 2 I pz 17 -0.396650 2 I pz
581
1 -0.296212 1 H s 8 0.249451 2 I s
582
7 -0.239905 2 I s 2 -0.228989 1 H s
583
6 -0.204485 2 I s 14 0.180752 2 I pz
568
20 -0.659277 2 I pz 17 0.396650 2 I pz
569
1 0.296212 1 H s 8 -0.249451 2 I s
570
7 0.239905 2 I s 2 0.228989 1 H s
571
6 0.204485 2 I s 14 -0.180752 2 I pz
585
573
Vector 26 Occ=2.000000D+00 E=-2.833996D-01 Symmetry=e
586
MO Center= 1.4D-14, -3.3D-15, 2.9D-03, r^2= 2.0D+00
574
MO Center= -3.2D-15, -1.5D-14, 2.9D-03, r^2= 2.0D+00
587
575
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
588
576
----- ------------ --------------- ----- ------------ ---------------
589
18 -0.892089 2 I px 15 0.509565 2 I px
590
21 -0.258045 2 I px 12 -0.230146 2 I px
577
19 0.902554 2 I py 16 -0.515542 2 I py
578
22 0.261072 2 I py 13 0.232846 2 I py
593
580
Vector 27 Occ=2.000000D+00 E=-2.833996D-01 Symmetry=e
594
MO Center= -4.5D-15, 1.8D-14, 2.9D-03, r^2= 2.0D+00
581
MO Center= 7.2D-15, -1.1D-15, 2.9D-03, r^2= 2.0D+00
595
582
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
596
583
----- ------------ --------------- ----- ------------ ---------------
597
19 0.892089 2 I py 16 -0.509565 2 I py
598
22 0.258045 2 I py 13 0.230146 2 I py
584
18 0.902554 2 I px 15 -0.515542 2 I px
585
21 0.261072 2 I px 12 0.232846 2 I px
601
587
Vector 28 Occ=0.000000D+00 E=-3.499434D-02 Symmetry=a1
602
MO Center= -1.0D-15, -5.5D-15, -4.1D-01, r^2= 3.2D+00
588
MO Center= -1.1D-14, -1.4D-15, -4.1D-01, r^2= 3.2D+00
603
589
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
604
590
----- ------------ --------------- ----- ------------ ---------------
605
591
2 -1.068398 1 H s 20 -0.715509 2 I pz
607
593
17 0.348073 2 I pz 1 -0.283820 1 H s
608
594
7 -0.209003 2 I s 6 -0.167818 2 I s
609
595
14 -0.153902 2 I pz 36 -0.152289 2 I d 0
611
597
Vector 29 Occ=0.000000D+00 E= 1.542493D-01 Symmetry=a1
612
MO Center= -7.1D-16, 9.8D-15, 1.2D-01, r^2= 5.8D+00
598
MO Center= 1.6D-15, -2.5D-15, 1.2D-01, r^2= 5.8D+00
613
599
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
614
600
----- ------------ --------------- ----- ------------ ---------------
615
601
23 1.403003 2 I pz 20 -1.155323 2 I pz
616
602
17 0.445563 2 I pz 8 -0.234232 2 I s
617
603
14 -0.191553 2 I pz
619
605
Vector 30 Occ=0.000000D+00 E= 1.848243D-01 Symmetry=e
620
MO Center= 1.8D-16, -1.2D-14, 3.0D-02, r^2= 5.7D+00
606
MO Center= 1.4D-14, 2.6D-14, 3.0D-02, r^2= 5.7D+00
621
607
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
622
608
----- ------------ --------------- ----- ------------ ---------------
623
22 -1.330705 2 I py 19 1.215291 2 I py
624
16 -0.471550 2 I py 13 0.202718 2 I py
609
22 -1.194799 2 I py 19 1.091173 2 I py
610
21 -0.586320 2 I px 18 0.535468 2 I px
611
16 -0.423390 2 I py 15 -0.207769 2 I px
626
614
Vector 31 Occ=0.000000D+00 E= 1.848243D-01 Symmetry=e
627
MO Center= -3.6D-16, -4.2D-16, 3.0D-02, r^2= 5.7D+00
615
MO Center= -5.3D-14, 2.6D-14, 3.0D-02, r^2= 5.7D+00
628
616
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
629
617
----- ------------ --------------- ----- ------------ ---------------
630
21 -1.330705 2 I px 18 1.215291 2 I px
631
15 -0.471550 2 I px 12 0.202718 2 I px
618
21 1.194799 2 I px 18 -1.091173 2 I px
619
22 -0.586320 2 I py 19 0.535468 2 I py
620
15 0.423390 2 I px 16 -0.207769 2 I py
633
623
Vector 32 Occ=0.000000D+00 E= 2.767692D-01 Symmetry=e
634
MO Center= -4.3D-15, -1.8D-14, 5.8D-02, r^2= 2.1D+00
624
MO Center= -5.1D-15, 7.1D-16, 5.8D-02, r^2= 2.1D+00
635
625
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
636
626
----- ------------ --------------- ----- ------------ ---------------
637
35 1.033367 2 I d -1 30 0.348876 2 I d -1
627
35 0.887745 2 I d -1 37 0.556800 2 I d 1
628
30 0.299712 2 I d -1 32 0.187981 2 I d 1
640
630
Vector 33 Occ=0.000000D+00 E= 2.767692D-01 Symmetry=e
641
MO Center= 2.0D-14, 4.2D-15, 5.8D-02, r^2= 2.1D+00
631
MO Center= -9.9D-16, -1.3D-14, 5.8D-02, r^2= 2.1D+00
642
632
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
643
633
----- ------------ --------------- ----- ------------ ---------------
644
37 -1.033367 2 I d 1 32 -0.348876 2 I d 1
645
35 -0.173985 2 I d -1
634
37 -0.887745 2 I d 1 35 0.556800 2 I d -1
635
32 -0.299712 2 I d 1 30 0.187981 2 I d -1
647
637
Vector 34 Occ=0.000000D+00 E= 2.849616D-01 Symmetry=a1
648
MO Center= -2.3D-14, 2.1D-14, 1.5D-01, r^2= 3.1D+00
638
MO Center= 5.5D-14, -4.2D-14, 1.5D-01, r^2= 3.1D+00
649
639
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
650
640
----- ------------ --------------- ----- ------------ ---------------
651
641
7 -1.663396 2 I s 8 -1.482628 2 I s
653
643
23 -0.357322 2 I pz 5 0.283540 2 I s
654
644
31 0.184019 2 I d 0 1 0.153247 1 H s
655
645
6 -0.151458 2 I s
657
647
Vector 35 Occ=0.000000D+00 E= 3.037913D-01 Symmetry=b1
658
MO Center= 2.9D-15, 1.1D-14, 3.0D-02, r^2= 2.1D+00
648
MO Center= -3.5D-15, 1.0D-14, 3.0D-02, r^2= 2.1D+00
659
649
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
660
650
----- ------------ --------------- ----- ------------ ---------------
661
38 -1.048225 2 I d 2 33 -0.352873 2 I d 2
651
38 1.048225 2 I d 2 33 0.352873 2 I d 2
663
653
Vector 36 Occ=0.000000D+00 E= 3.037913D-01 Symmetry=b2
664
MO Center= 1.3D-14, -6.3D-15, 3.0D-02, r^2= 2.1D+00
654
MO Center= 1.2D-14, 7.0D-15, 3.0D-02, r^2= 2.1D+00
665
655
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
666
656
----- ------------ --------------- ----- ------------ ---------------
667
657
34 1.048225 2 I d -2 29 0.352873 2 I d -2
669
659
Vector 37 Occ=0.000000D+00 E= 4.770425D-01 Symmetry=a1
670
MO Center= 3.4D-15, 4.2D-16, -3.6D-01, r^2= 3.9D+00
660
MO Center= -6.9D-15, -3.8D-15, -3.6D-01, r^2= 3.9D+00
671
661
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
672
662
----- ------------ --------------- ----- ------------ ---------------
673
663
8 -2.492819 2 I s 2 1.946176 1 H s
674
664
7 -1.559260 2 I s 36 -1.091286 2 I d 0
675
665
23 1.076668 2 I pz 31 -0.278634 2 I d 0
676
666
5 0.230402 2 I s 20 0.154471 2 I pz
678
668
Vector 38 Occ=0.000000D+00 E= 8.114220D-01 Symmetry=a1
679
MO Center= 3.1D-17, 2.0D-17, -1.3D+00, r^2= 2.0D+00
669
MO Center= 3.0D-17, 2.3D-17, -1.3D+00, r^2= 2.0D+00
680
670
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
681
671
----- ------------ --------------- ----- ------------ ---------------
682
2 -1.412580 1 H s 1 1.396209 1 H s
683
8 0.503147 2 I s 36 -0.456887 2 I d 0
684
23 -0.409539 2 I pz 20 0.215241 2 I pz
672
2 1.412580 1 H s 1 -1.396209 1 H s
673
8 -0.503147 2 I s 36 0.456887 2 I d 0
674
23 0.409539 2 I pz 20 -0.215241 2 I pz
855
842
Integral file = ./hi_nodisk.aoints.0
856
843
Record size in doubles = 65536 No. of integs per rec = 43688
857
Max. records in memory = 2 Max. records in file = 82252
844
Max. records in memory = 2 Max. records in file = 169376
858
845
No. of bits per label = 8 No. of bits per value = 64
861
848
File balance: exchanges= 0 moved= 0 time= 0.0
864
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
868
851
Memory utilization after 1st SCF pass:
869
Heap Space remaining (MW): 12.97 12968289
870
Stack Space remaining (MW): 13.11 13106897
852
Heap Space remaining (MW): 104.72 104718689
853
Stack Space remaining (MW): 104.86 104857297
872
855
convergence iter energy DeltaE RMS-Dens Diis-err time
873
856
---------------- ----- ----------------- --------- --------- --------- ------
874
d= 0,ls=0.0,diis 1 -6920.4598804157 -6.94D+03 1.79D-04 2.97D-05 3.3
875
d= 0,ls=0.0,diis 2 -6920.4598837359 -3.32D-06 6.76D-05 1.06D-06 3.5
876
d= 0,ls=0.0,diis 3 -6920.4598838573 -1.21D-07 2.60D-05 6.04D-07 3.6
877
d= 0,ls=0.0,diis 4 -6920.4598839951 -1.38D-07 6.02D-06 1.06D-08 3.7
880
Total DFT energy = -6920.459883995102
881
One electron energy = -9542.566590570330
882
Coulomb energy = 2781.797758066087
883
Exchange-Corr. energy = -176.774545256647
884
Nuclear repulsion energy = 17.083493765788
886
Numeric. integr. density = 54.000000174487
888
Total iterative time = 1.1s
857
d= 0,ls=0.0,diis 1 -6920.4598804156 -6.94D+03 1.79D-04 2.97D-05 3.0
858
d= 0,ls=0.0,diis 2 -6920.4598837364 -3.32D-06 6.76D-05 1.06D-06 3.1
860
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
863
d= 0,ls=0.0,diis 3 -6920.4598838574 -1.21D-07 2.60D-05 6.04D-07 3.2
864
d= 0,ls=0.0,diis 4 -6920.4598839952 -1.38D-07 6.02D-06 1.06D-08 3.3
867
Total DFT energy = -6920.459883995186
868
One electron energy = -9542.566590571712
869
Coulomb energy = 2781.797758067589
870
Exchange-Corr. energy = -176.774545256828
871
Nuclear repulsion energy = 17.083493765766
873
Numeric. integr. density = 54.000000174669
875
Total iterative time = 0.7s
892
879
DFT Final Molecular Orbital Analysis
893
880
------------------------------------
895
882
Vector 17 Occ=2.000000D+00 E=-4.765149D+00 Symmetry=e
896
MO Center= 1.2D-16, -3.2D-17, 3.2D-02, r^2= 2.1D-01
883
MO Center= 4.9D-17, -6.1D-17, 3.2D-02, r^2= 2.1D-01
897
884
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
898
885
----- ------------ --------------- ----- ------------ ---------------
899
16 1.134224 2 I py 13 -0.689734 2 I py
900
15 -0.336706 2 I px 12 0.204754 2 I px
886
16 -1.155864 2 I py 13 0.702893 2 I py
887
15 -0.252612 2 I px 10 0.206118 2 I py
903
890
Vector 18 Occ=2.000000D+00 E=-4.765149D+00 Symmetry=e
904
MO Center= -7.4D-17, -9.4D-18, 3.2D-02, r^2= 2.1D-01
891
MO Center= -1.1D-16, -8.5D-18, 3.2D-02, r^2= 2.1D-01
905
892
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
906
893
----- ------------ --------------- ----- ------------ ---------------
907
15 -1.134224 2 I px 12 0.689734 2 I px
908
16 -0.336706 2 I py 13 0.204754 2 I py
894
15 1.155864 2 I px 12 -0.702893 2 I px
895
16 -0.252612 2 I py 9 -0.206118 2 I px
911
898
Vector 19 Occ=2.000000D+00 E=-2.047661D+00 Symmetry=a1
912
MO Center= 3.6D-17, 1.3D-17, 3.4D-02, r^2= 2.8D-01
899
MO Center= 9.6D-17, -9.1D-18, 3.4D-02, r^2= 2.8D-01
913
900
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
914
901
----- ------------ --------------- ----- ------------ ---------------
915
31 -1.072511 2 I d 0 26 0.418898 2 I d 0
902
31 1.072511 2 I d 0 26 -0.418898 2 I d 0
917
904
Vector 20 Occ=2.000000D+00 E=-2.041741D+00 Symmetry=e
918
MO Center= 3.5D-17, 8.1D-17, 3.5D-02, r^2= 2.8D-01
905
MO Center= 8.2D-17, -7.1D-17, 3.5D-02, r^2= 2.8D-01
919
906
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
920
907
----- ------------ --------------- ----- ------------ ---------------
921
30 -0.870109 2 I d -1 32 -0.627803 2 I d 1
922
25 0.339830 2 I d -1 27 0.245195 2 I d 1
908
32 0.834026 2 I d 1 30 0.675002 2 I d -1
909
27 -0.325737 2 I d 1 25 -0.263629 2 I d -1
924
911
Vector 21 Occ=2.000000D+00 E=-2.041741D+00 Symmetry=e
925
MO Center= 8.5D-17, 7.2D-17, 3.5D-02, r^2= 2.8D-01
912
MO Center= 4.0D-17, 1.0D-16, 3.5D-02, r^2= 2.8D-01
926
913
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
927
914
----- ------------ --------------- ----- ------------ ---------------
928
32 -0.870109 2 I d 1 30 0.627803 2 I d -1
929
27 0.339830 2 I d 1 25 -0.245195 2 I d -1
915
30 0.834026 2 I d -1 32 -0.675002 2 I d 1
916
25 -0.325737 2 I d -1 27 0.263629 2 I d 1
931
918
Vector 22 Occ=2.000000D+00 E=-2.028251D+00 Symmetry=b1
932
MO Center= -4.1D-17, -3.1D-16, 3.3D-02, r^2= 2.8D-01
919
MO Center= 5.5D-17, 2.9D-17, 3.3D-02, r^2= 2.8D-01
933
920
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
934
921
----- ------------ --------------- ----- ------------ ---------------
935
33 1.073301 2 I d 2 28 -0.419120 2 I d 2
922
33 -1.073301 2 I d 2 28 0.419120 2 I d 2
937
924
Vector 23 Occ=2.000000D+00 E=-2.028251D+00 Symmetry=b2
938
MO Center= 5.0D-16, 3.8D-16, 3.3D-02, r^2= 2.8D-01
925
MO Center= -9.1D-17, 4.3D-17, 3.3D-02, r^2= 2.8D-01
939
926
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
940
927
----- ------------ --------------- ----- ------------ ---------------
941
29 1.073301 2 I d -2 24 -0.419120 2 I d -2
928
29 -1.073301 2 I d -2 24 0.419120 2 I d -2
943
930
Vector 24 Occ=2.000000D+00 E=-6.733795D-01 Symmetry=a1
944
MO Center= -5.0D-16, 2.8D-15, -3.1D-01, r^2= 1.4D+00
931
MO Center= -2.1D-18, 2.2D-18, -3.1D-01, r^2= 1.4D+00
945
932
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
946
933
----- ------------ --------------- ----- ------------ ---------------
947
7 -0.627432 2 I s 6 -0.546811 2 I s
948
8 0.420545 2 I s 5 0.252062 2 I s
934
7 0.627432 2 I s 6 0.546811 2 I s
935
8 -0.420545 2 I s 5 -0.252062 2 I s
951
938
Vector 25 Occ=2.000000D+00 E=-4.139731D-01 Symmetry=a1
952
MO Center= 1.3D-15, -3.8D-15, -3.1D-01, r^2= 2.1D+00
939
MO Center= -3.0D-17, 6.5D-18, -3.1D-01, r^2= 2.1D+00
953
940
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
954
941
----- ------------ --------------- ----- ------------ ---------------
955
20 0.658983 2 I pz 17 -0.396284 2 I pz
956
1 -0.296252 1 H s 8 0.247301 2 I s
957
7 -0.238511 2 I s 2 -0.230526 1 H s
958
6 -0.203033 2 I s 14 0.180573 2 I pz
942
20 -0.658983 2 I pz 17 0.396284 2 I pz
943
1 0.296252 1 H s 8 -0.247301 2 I s
944
7 0.238511 2 I s 2 0.230526 1 H s
945
6 0.203033 2 I s 14 -0.180573 2 I pz
960
947
Vector 26 Occ=2.000000D+00 E=-2.833630D-01 Symmetry=e
961
MO Center= -2.9D-15, -7.8D-15, 6.4D-03, r^2= 2.0D+00
948
MO Center= -3.6D-15, -9.5D-15, 6.4D-03, r^2= 2.0D+00
962
949
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
963
950
----- ------------ --------------- ----- ------------ ---------------
964
19 -0.889527 2 I py 16 0.508103 2 I py
965
22 -0.257339 2 I py 13 -0.229485 2 I py
951
18 0.891431 2 I px 15 -0.509190 2 I px
952
21 0.257890 2 I px 12 0.229977 2 I px
968
955
Vector 27 Occ=2.000000D+00 E=-2.833630D-01 Symmetry=e
969
MO Center= 2.8D-15, -1.5D-15, 6.4D-03, r^2= 2.0D+00
956
MO Center= 2.4D-14, 7.6D-14, 6.4D-03, r^2= 2.0D+00
970
957
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
971
958
----- ------------ --------------- ----- ------------ ---------------
972
18 0.889527 2 I px 15 -0.508103 2 I px
973
21 0.257339 2 I px 12 0.229485 2 I px
959
19 -0.891431 2 I py 16 0.509190 2 I py
960
22 -0.257890 2 I py 13 -0.229977 2 I py
976
963
Vector 28 Occ=0.000000D+00 E=-3.650471D-02 Symmetry=a1
977
MO Center= 2.6D-16, 2.5D-15, -4.2D-01, r^2= 3.2D+00
964
MO Center= -3.6D-16, -3.0D-14, -4.2D-01, r^2= 3.2D+00
978
965
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
979
966
----- ------------ --------------- ----- ------------ ---------------
980
967
2 1.062094 1 H s 20 0.717220 2 I pz
982
969
17 -0.349645 2 I pz 1 0.284372 1 H s
983
970
7 0.208979 2 I s 6 0.167322 2 I s
984
971
14 0.154634 2 I pz 36 0.150682 2 I d 0
986
973
Vector 29 Occ=0.000000D+00 E= 1.544099D-01 Symmetry=a1
987
MO Center= -8.8D-15, -2.5D-15, 1.3D-01, r^2= 5.8D+00
974
MO Center= -1.4D-16, 6.4D-15, 1.3D-01, r^2= 5.8D+00
988
975
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
989
976
----- ------------ --------------- ----- ------------ ---------------
990
977
23 -1.405610 2 I pz 20 1.154610 2 I pz
991
978
17 -0.445226 2 I pz 8 0.231248 2 I s
992
979
14 0.191403 2 I pz
994
981
Vector 30 Occ=0.000000D+00 E= 1.848197D-01 Symmetry=e
995
MO Center= 5.2D-15, 3.6D-14, 3.3D-02, r^2= 5.7D+00
982
MO Center= -6.2D-14, 5.1D-14, 3.3D-02, r^2= 5.7D+00
996
983
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
997
984
----- ------------ --------------- ----- ------------ ---------------
998
22 -1.316166 2 I py 19 1.202050 2 I py
999
16 -0.466415 2 I py 13 0.200510 2 I py
1000
21 0.197477 2 I px 18 -0.180355 2 I px
985
22 -1.152345 2 I py 19 1.052433 2 I py
986
21 0.665877 2 I px 18 -0.608143 2 I px
987
16 -0.408361 2 I py 15 0.235970 2 I px
1002
990
Vector 31 Occ=0.000000D+00 E= 1.848197D-01 Symmetry=e
1003
MO Center= 2.0D-14, 4.2D-15, 3.3D-02, r^2= 5.7D+00
991
MO Center= 1.1D-14, 8.1D-15, 3.3D-02, r^2= 5.7D+00
1004
992
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1005
993
----- ------------ --------------- ----- ------------ ---------------
1006
21 -1.316166 2 I px 18 1.202050 2 I px
1007
15 -0.466415 2 I px 12 0.200510 2 I px
1008
22 -0.197477 2 I py 19 0.180355 2 I py
994
21 1.152345 2 I px 18 -1.052433 2 I px
995
22 0.665877 2 I py 19 -0.608143 2 I py
996
15 0.408361 2 I px 16 0.235970 2 I py
1010
999
Vector 32 Occ=0.000000D+00 E= 2.769039D-01 Symmetry=e
1011
MO Center= -3.7D-15, -5.3D-15, 6.1D-02, r^2= 2.1D+00
1000
MO Center= 1.3D-14, 3.8D-15, 6.1D-02, r^2= 2.1D+00
1012
1001
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1013
1002
----- ------------ --------------- ----- ------------ ---------------
1014
35 -0.780490 2 I d -1 37 0.699261 2 I d 1
1015
30 -0.263489 2 I d -1 32 0.236066 2 I d 1
1003
35 -0.770487 2 I d -1 37 0.710268 2 I d 1
1004
30 -0.260112 2 I d -1 32 0.239782 2 I d 1
1017
1006
Vector 33 Occ=0.000000D+00 E= 2.769039D-01 Symmetry=e
1018
MO Center= -5.8D-15, 6.6D-15, 6.1D-02, r^2= 2.1D+00
1007
MO Center= -4.3D-15, 1.0D-14, 6.1D-02, r^2= 2.1D+00
1019
1008
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1020
1009
----- ------------ --------------- ----- ------------ ---------------
1021
37 -0.780490 2 I d 1 35 -0.699261 2 I d -1
1022
32 -0.263489 2 I d 1 30 -0.236066 2 I d -1
1010
37 0.770487 2 I d 1 35 0.710268 2 I d -1
1011
32 0.260112 2 I d 1 30 0.239782 2 I d -1
1024
1013
Vector 34 Occ=0.000000D+00 E= 2.851176D-01 Symmetry=a1
1025
MO Center= -1.7D-16, -2.6D-14, 1.6D-01, r^2= 3.1D+00
1014
MO Center= 1.8D-14, -1.4D-13, 1.6D-01, r^2= 3.1D+00
1026
1015
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1027
1016
----- ------------ --------------- ----- ------------ ---------------
1028
1017
7 -1.662632 2 I s 8 -1.484744 2 I s
1030
1019
23 -0.353870 2 I pz 5 0.283397 2 I s
1031
1020
31 0.184643 2 I d 0 1 0.152394 1 H s
1032
1021
6 -0.151333 2 I s
1034
1023
Vector 35 Occ=0.000000D+00 E= 3.038087D-01 Symmetry=b1
1035
MO Center= -2.0D-15, -5.9D-15, 3.3D-02, r^2= 2.1D+00
1024
MO Center= -8.0D-15, 7.1D-15, 3.3D-02, r^2= 2.1D+00
1036
1025
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1037
1026
----- ------------ --------------- ----- ------------ ---------------
1038
38 -1.048225 2 I d 2 33 -0.352867 2 I d 2
1027
38 1.048225 2 I d 2 33 0.352867 2 I d 2
1040
1029
Vector 36 Occ=0.000000D+00 E= 3.038087D-01 Symmetry=b2
1041
MO Center= -5.9D-15, 6.2D-16, 3.3D-02, r^2= 2.1D+00
1030
MO Center= 1.3D-14, 1.3D-14, 3.3D-02, r^2= 2.1D+00
1042
1031
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1043
1032
----- ------------ --------------- ----- ------------ ---------------
1044
1033
34 1.048225 2 I d -2 29 0.352867 2 I d -2
1046
1035
Vector 37 Occ=0.000000D+00 E= 4.762795D-01 Symmetry=a1
1047
MO Center= -5.1D-16, -4.1D-17, -3.5D-01, r^2= 3.9D+00
1036
MO Center= -1.8D-16, 4.0D-15, -3.5D-01, r^2= 3.9D+00
1048
1037
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1049
1038
----- ------------ --------------- ----- ------------ ---------------
1050
8 -2.480409 2 I s 2 1.928854 1 H s
1051
7 -1.559987 2 I s 36 -1.089250 2 I d 0
1052
23 1.072831 2 I pz 31 -0.278720 2 I d 0
1039
8 2.480409 2 I s 2 -1.928854 1 H s
1040
7 1.559987 2 I s 36 1.089250 2 I d 0
1041
23 -1.072831 2 I pz 31 0.278720 2 I d 0
1055
1044
Vector 38 Occ=0.000000D+00 E= 8.095659D-01 Symmetry=a1
1056
MO Center= 2.6D-17, 2.3D-17, -1.3D+00, r^2= 2.0D+00
1045
MO Center= 2.7D-17, 2.4D-17, -1.3D+00, r^2= 2.0D+00
1057
1046
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1058
1047
----- ------------ --------------- ----- ------------ ---------------
1059
2 1.419101 1 H s 1 -1.394663 1 H s
1060
8 -0.506039 2 I s 36 0.449594 2 I d 0
1061
23 0.410194 2 I pz 20 -0.208275 2 I pz
1048
2 -1.419101 1 H s 1 1.394663 1 H s
1049
8 0.506039 2 I s 36 -0.449594 2 I d 0
1050
23 -0.410194 2 I pz 20 0.208275 2 I pz
1235
1221
26 e 27 e 28 a1 29 a1 30 e
1236
1222
31 e 32 e 33 e 34 a1 35 b1
1239
Time after variat. SCF: 3.8
1240
Time prior to 1st pass: 3.8
1225
Time after variat. SCF: 3.4
1226
Time prior to 1st pass: 3.4
1242
1228
#quartets = 9.316D+03 #integrals = 4.468D+04 #direct = 0.0% #cached =100.0%
1245
1231
Integral file = ./hi_nodisk.aoints.0
1246
1232
Record size in doubles = 65536 No. of integs per rec = 43688
1247
Max. records in memory = 2 Max. records in file = 82252
1233
Max. records in memory = 2 Max. records in file = 169376
1248
1234
No. of bits per label = 8 No. of bits per value = 64
1251
1237
File balance: exchanges= 0 moved= 0 time= 0.0
1254
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
1258
1240
Memory utilization after 1st SCF pass:
1259
Heap Space remaining (MW): 12.97 12968289
1260
Stack Space remaining (MW): 13.11 13106897
1241
Heap Space remaining (MW): 104.72 104718689
1242
Stack Space remaining (MW): 104.86 104857297
1262
1244
convergence iter energy DeltaE RMS-Dens Diis-err time
1263
1245
---------------- ----- ----------------- --------- --------- --------- ------
1264
d= 0,ls=0.0,diis 1 -6920.4598848203 -6.94D+03 4.70D-05 2.09D-06 4.5
1265
d= 0,ls=0.0,diis 2 -6920.4598850537 -2.33D-07 1.79D-05 7.63D-08 4.6
1246
d= 0,ls=0.0,diis 1 -6920.4598848199 -6.94D+03 4.70D-05 2.09D-06 3.9
1267
1248
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
1269
1250
Symmetry fudging
1270
d= 0,ls=0.0,diis 3 -6920.4598850621 -8.40D-09 7.14D-06 4.54D-08 4.7
1273
Total DFT energy = -6920.459885062064
1274
One electron energy = -9542.528856805353
1275
Coulomb energy = 2781.777214807414
1276
Exchange-Corr. energy = -176.774084436008
1277
Nuclear repulsion energy = 17.065841371883
1279
Numeric. integr. density = 54.000000170498
1281
Total iterative time = 1.0s
1251
d= 0,ls=0.0,diis 2 -6920.4598850539 -2.34D-07 1.79D-05 7.63D-08 4.0
1252
d= 0,ls=0.0,diis 3 -6920.4598850623 -8.42D-09 7.14D-06 4.54D-08 4.1
1255
Total DFT energy = -6920.459885062316
1256
One electron energy = -9542.528854830207
1257
Coulomb energy = 2781.777213792825
1258
Exchange-Corr. energy = -176.774084413831
1259
Nuclear repulsion energy = 17.065840388899
1261
Numeric. integr. density = 54.000000170682
1263
Total iterative time = 0.7s
1285
1267
DFT Final Molecular Orbital Analysis
1286
1268
------------------------------------
1288
1270
Vector 17 Occ=2.000000D+00 E=-4.765186D+00 Symmetry=e
1289
MO Center= -1.4D-16, -3.3D-18, 3.3D-02, r^2= 2.1D-01
1271
MO Center= 1.3D-16, 2.5D-16, 3.3D-02, r^2= 2.1D-01
1290
1272
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1291
1273
----- ------------ --------------- ----- ------------ ---------------
1292
16 -0.962664 2 I py 15 0.687834 2 I px
1293
13 0.585406 2 I py 12 -0.418279 2 I px
1274
15 -1.177929 2 I px 12 0.716311 2 I px
1296
1277
Vector 18 Occ=2.000000D+00 E=-4.765186D+00 Symmetry=e
1297
MO Center= -5.3D-17, -1.2D-16, 3.3D-02, r^2= 2.1D-01
1278
MO Center= -1.2D-16, -2.2D-16, 3.3D-02, r^2= 2.1D-01
1298
1279
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1299
1280
----- ------------ --------------- ----- ------------ ---------------
1300
15 -0.962664 2 I px 16 -0.687834 2 I py
1301
12 0.585406 2 I px 13 0.418279 2 I py
1281
16 -1.177929 2 I py 13 0.716311 2 I py
1304
1284
Vector 19 Occ=2.000000D+00 E=-2.047684D+00 Symmetry=a1
1305
MO Center= 4.9D-17, 3.0D-17, 3.4D-02, r^2= 2.8D-01
1285
MO Center= -9.0D-17, 8.8D-17, 3.4D-02, r^2= 2.8D-01
1306
1286
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1307
1287
----- ------------ --------------- ----- ------------ ---------------
1308
31 -1.072517 2 I d 0 26 0.418900 2 I d 0
1288
31 1.072517 2 I d 0 26 -0.418900 2 I d 0
1310
1290
Vector 20 Occ=2.000000D+00 E=-2.041776D+00 Symmetry=e
1311
MO Center= 2.9D-17, 4.2D-18, 3.5D-02, r^2= 2.8D-01
1291
MO Center= -8.8D-18, 1.7D-17, 3.5D-02, r^2= 2.8D-01
1312
1292
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1313
1293
----- ------------ --------------- ----- ------------ ---------------
1314
30 1.057655 2 I d -1 25 -0.413078 2 I d -1
1294
30 1.028870 2 I d -1 25 -0.401836 2 I d -1
1317
1297
Vector 21 Occ=2.000000D+00 E=-2.041776D+00 Symmetry=e
1318
MO Center= 1.1D-16, 2.9D-17, 3.5D-02, r^2= 2.8D-01
1298
MO Center= 1.2D-17, 6.1D-19, 3.5D-02, r^2= 2.8D-01
1319
1299
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1320
1300
----- ------------ --------------- ----- ------------ ---------------
1321
32 1.057655 2 I d 1 27 -0.413078 2 I d 1
1322
30 -0.180548 2 I d -1
1301
32 -1.028870 2 I d 1 27 0.401836 2 I d 1
1302
30 0.304396 2 I d -1
1324
1304
Vector 22 Occ=2.000000D+00 E=-2.028284D+00 Symmetry=b1
1325
MO Center= 1.6D-16, 9.7D-17, 3.4D-02, r^2= 2.8D-01
1305
MO Center= -6.2D-16, -2.4D-16, 3.4D-02, r^2= 2.8D-01
1326
1306
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1327
1307
----- ------------ --------------- ----- ------------ ---------------
1328
1308
33 -1.073302 2 I d 2 28 0.419120 2 I d 2
1330
1310
Vector 23 Occ=2.000000D+00 E=-2.028284D+00 Symmetry=b2
1331
MO Center= 5.3D-16, 1.8D-15, 3.4D-02, r^2= 2.8D-01
1311
MO Center= 1.8D-15, -1.5D-15, 3.4D-02, r^2= 2.8D-01
1332
1312
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1333
1313
----- ------------ --------------- ----- ------------ ---------------
1334
1314
29 -1.073302 2 I d -2 24 0.419120 2 I d -2
1336
1316
Vector 24 Occ=2.000000D+00 E=-6.732126D-01 Symmetry=a1
1337
MO Center= 4.1D-16, 3.9D-16, -3.1D-01, r^2= 1.4D+00
1317
MO Center= -8.1D-15, 2.1D-14, -3.1D-01, r^2= 1.4D+00
1338
1318
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1339
1319
----- ------------ --------------- ----- ------------ ---------------
1340
7 -0.627628 2 I s 6 -0.546981 2 I s
1341
8 0.420781 2 I s 5 0.252134 2 I s
1320
7 0.627628 2 I s 6 0.546981 2 I s
1321
8 -0.420781 2 I s 5 -0.252134 2 I s
1344
1324
Vector 25 Occ=2.000000D+00 E=-4.138475D-01 Symmetry=a1
1345
MO Center= -3.8D-15, -7.9D-15, -3.2D-01, r^2= 2.1D+00
1325
MO Center= -6.8D-15, 2.3D-14, -3.2D-01, r^2= 2.1D+00
1346
1326
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1347
1327
----- ------------ --------------- ----- ------------ ---------------
1348
1328
20 -0.658917 2 I pz 17 0.396193 2 I pz
1349
1329
1 0.296259 1 H s 8 -0.246716 2 I s
1350
1330
7 0.238135 2 I s 2 0.230927 1 H s
1351
1331
6 0.202639 2 I s 14 -0.180528 2 I pz
1353
1333
Vector 26 Occ=2.000000D+00 E=-2.833615D-01 Symmetry=e
1354
MO Center= -8.9D-16, -7.2D-15, 7.3D-03, r^2= 2.0D+00
1334
MO Center= -1.1D-14, -1.0D-14, 7.3D-03, r^2= 2.0D+00
1355
1335
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1356
1336
----- ------------ --------------- ----- ------------ ---------------
1357
18 -0.818129 2 I px 15 0.467318 2 I px
1358
19 -0.391658 2 I py 21 -0.236682 2 I px
1359
16 0.223716 2 I py 12 -0.211065 2 I px
1337
18 -0.678660 2 I px 19 -0.601790 2 I py
1338
15 0.387653 2 I px 16 0.343745 2 I py
1339
21 -0.196334 2 I px 12 -0.175084 2 I px
1340
22 -0.174096 2 I py 13 -0.155253 2 I py
1361
1342
Vector 27 Occ=2.000000D+00 E=-2.833615D-01 Symmetry=e
1362
MO Center= 1.0D-15, 8.8D-16, 7.3D-03, r^2= 2.0D+00
1343
MO Center= 3.4D-14, -2.4D-14, 7.3D-03, r^2= 2.0D+00
1363
1344
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1364
1345
----- ------------ --------------- ----- ------------ ---------------
1365
19 -0.818129 2 I py 16 0.467318 2 I py
1366
18 0.391658 2 I px 22 -0.236682 2 I py
1367
15 -0.223716 2 I px 13 -0.211065 2 I py
1369
Vector 28 Occ=0.000000D+00 E=-3.691003D-02 Symmetry=a1
1370
MO Center= 6.3D-15, -7.8D-15, -4.2D-01, r^2= 3.2D+00
1346
19 -0.678660 2 I py 18 0.601790 2 I px
1347
16 0.387653 2 I py 15 -0.343745 2 I px
1348
22 -0.196334 2 I py 13 -0.175084 2 I py
1349
21 0.174096 2 I px 12 0.155253 2 I px
1351
Vector 28 Occ=0.000000D+00 E=-3.691005D-02 Symmetry=a1
1352
MO Center= 4.9D-15, 7.1D-15, -4.2D-01, r^2= 3.2D+00
1371
1353
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1372
1354
----- ------------ --------------- ----- ------------ ---------------
1373
1355
2 -1.060413 1 H s 20 -0.717662 2 I pz
1375
1357
17 0.350055 2 I pz 1 -0.284522 1 H s
1376
1358
7 -0.208973 2 I s 6 -0.167187 2 I s
1377
1359
14 -0.154825 2 I pz 36 -0.150265 2 I d 0
1379
1361
Vector 29 Occ=0.000000D+00 E= 1.544495D-01 Symmetry=a1
1380
MO Center= -9.2D-16, 4.8D-15, 1.4D-01, r^2= 5.8D+00
1362
MO Center= -3.6D-15, -3.3D-15, 1.4D-01, r^2= 5.8D+00
1381
1363
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1382
1364
----- ------------ --------------- ----- ------------ ---------------
1383
1365
23 1.406297 2 I pz 20 -1.154420 2 I pz
1384
1366
17 0.445134 2 I pz 8 -0.230438 2 I s
1385
1367
14 -0.191362 2 I pz
1387
1369
Vector 30 Occ=0.000000D+00 E= 1.848141D-01 Symmetry=e
1388
MO Center= 1.4D-15, 2.5D-15, 3.4D-02, r^2= 5.7D+00
1370
MO Center= 1.3D-14, -3.5D-14, 3.4D-02, r^2= 5.7D+00
1389
1371
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1390
1372
----- ------------ --------------- ----- ------------ ---------------
1391
22 -1.245428 2 I py 19 1.137446 2 I py
1392
21 -0.469253 2 I px 16 -0.441347 2 I py
1393
18 0.428567 2 I px 13 0.189734 2 I py
1373
22 -1.292994 2 I py 19 1.180889 2 I py
1374
16 -0.458204 2 I py 21 0.315364 2 I px
1375
18 -0.288021 2 I px 13 0.196980 2 I py
1396
1377
Vector 31 Occ=0.000000D+00 E= 1.848141D-01 Symmetry=e
1397
MO Center= -1.7D-14, 6.2D-15, 3.4D-02, r^2= 5.7D+00
1378
MO Center= 3.8D-15, 1.1D-15, 3.4D-02, r^2= 5.7D+00
1398
1379
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1399
1380
----- ------------ --------------- ----- ------------ ---------------
1400
21 1.245428 2 I px 18 -1.137446 2 I px
1401
22 -0.469253 2 I py 15 0.441347 2 I px
1402
19 0.428567 2 I py 12 -0.189734 2 I px
1381
21 1.292994 2 I px 18 -1.180889 2 I px
1382
15 0.458204 2 I px 22 0.315364 2 I py
1383
19 -0.288021 2 I py 12 -0.196980 2 I px
1405
1385
Vector 32 Occ=0.000000D+00 E= 2.769328D-01 Symmetry=e
1406
MO Center= 2.2D-14, -1.0D-14, 6.2D-02, r^2= 2.1D+00
1386
MO Center= 1.6D-14, 2.8D-14, 6.2D-02, r^2= 2.1D+00
1407
1387
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1408
1388
----- ------------ --------------- ----- ------------ ---------------
1409
37 0.930660 2 I d 1 35 0.481670 2 I d -1
1410
32 0.314180 2 I d 1 30 0.162606 2 I d -1
1389
35 -0.872673 2 I d -1 37 0.580151 2 I d 1
1390
30 -0.294604 2 I d -1 32 0.195852 2 I d 1
1412
1392
Vector 33 Occ=0.000000D+00 E= 2.769328D-01 Symmetry=e
1413
MO Center= 5.0D-16, 1.5D-15, 6.2D-02, r^2= 2.1D+00
1393
MO Center= 2.3D-14, -1.3D-14, 6.2D-02, r^2= 2.1D+00
1414
1394
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1415
1395
----- ------------ --------------- ----- ------------ ---------------
1416
35 0.930660 2 I d -1 37 -0.481670 2 I d 1
1417
30 0.314180 2 I d -1 32 -0.162606 2 I d 1
1396
37 -0.872673 2 I d 1 35 -0.580151 2 I d -1
1397
32 -0.294604 2 I d 1 30 -0.195852 2 I d -1
1419
1399
Vector 34 Occ=0.000000D+00 E= 2.851526D-01 Symmetry=a1
1420
MO Center= 4.5D-15, 7.8D-15, 1.6D-01, r^2= 3.1D+00
1400
MO Center= -4.1D-14, 1.6D-14, 1.6D-01, r^2= 3.1D+00
1421
1401
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1422
1402
----- ------------ --------------- ----- ------------ ---------------
1423
7 1.662432 2 I s 8 1.485313 2 I s
1424
36 -0.581467 2 I d 0 2 0.466145 1 H s
1425
23 0.352942 2 I pz 5 -0.283359 2 I s
1426
31 -0.184808 2 I d 0 1 -0.152160 1 H s
1403
7 -1.662432 2 I s 8 -1.485314 2 I s
1404
36 0.581467 2 I d 0 2 -0.466145 1 H s
1405
23 -0.352942 2 I pz 5 0.283359 2 I s
1406
31 0.184808 2 I d 0 1 0.152160 1 H s
1429
1409
Vector 35 Occ=0.000000D+00 E= 3.038060D-01 Symmetry=b1
1430
MO Center= -9.8D-15, -8.5D-16, 3.4D-02, r^2= 2.1D+00
1410
MO Center= -5.6D-15, -1.6D-14, 3.4D-02, r^2= 2.1D+00
1431
1411
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1432
1412
----- ------------ --------------- ----- ------------ ---------------
1433
1413
38 -1.048225 2 I d 2 33 -0.352864 2 I d 2
1435
1415
Vector 36 Occ=0.000000D+00 E= 3.038060D-01 Symmetry=b2
1436
MO Center= -1.5D-15, 1.3D-14, 3.4D-02, r^2= 2.1D+00
1416
MO Center= -1.8D-14, 4.7D-15, 3.4D-02, r^2= 2.1D+00
1437
1417
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1438
1418
----- ------------ --------------- ----- ------------ ---------------
1439
34 -1.048225 2 I d -2 29 -0.352864 2 I d -2
1419
34 1.048225 2 I d -2 29 0.352864 2 I d -2
1441
1421
Vector 37 Occ=0.000000D+00 E= 4.760713D-01 Symmetry=a1
1442
MO Center= -3.3D-15, -4.3D-15, -3.5D-01, r^2= 3.9D+00
1422
MO Center= -8.3D-16, 2.8D-15, -3.5D-01, r^2= 3.9D+00
1443
1423
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1444
1424
----- ------------ --------------- ----- ------------ ---------------
1445
8 2.477121 2 I s 2 -1.924266 1 H s
1446
7 1.560164 2 I s 36 1.088711 2 I d 0
1447
23 -1.071814 2 I pz 31 0.278743 2 I d 0
1450
Vector 38 Occ=0.000000D+00 E= 8.090778D-01 Symmetry=a1
1451
MO Center= 2.5D-17, 2.3D-17, -1.3D+00, r^2= 2.0D+00
1425
8 -2.477121 2 I s 2 1.924266 1 H s
1426
7 -1.560164 2 I s 36 -1.088711 2 I d 0
1427
23 1.071813 2 I pz 31 -0.278743 2 I d 0
1430
Vector 38 Occ=0.000000D+00 E= 8.090777D-01 Symmetry=a1
1431
MO Center= 2.6D-17, 2.3D-17, -1.3D+00, r^2= 2.0D+00
1452
1432
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1453
1433
----- ------------ --------------- ----- ------------ ---------------
1454
1434
2 1.420824 1 H s 1 -1.394261 1 H s
1455
1435
8 -0.506806 2 I s 36 0.447647 2 I d 0
1456
1436
23 0.410368 2 I pz 20 -0.206439 2 I pz
1457
1437
7 -0.157211 2 I s
1462
x = 0.00000000 y = 0.00000000 z = 0.04039223
1442
x = 0.00000000 y = 0.00000000 z = 0.04039232
1464
1444
moments of inertia (a.u.)
1465
1445
------------------
1466
9.643750728011 0.000000000000 0.000000000000
1467
0.000000000000 9.643750728011 0.000000000000
1446
9.643751838962 0.000000000000 0.000000000000
1447
0.000000000000 9.643751838962 0.000000000000
1468
1448
0.000000000000 0.000000000000 0.000000000000
1470
1450
Multipole analysis of the density
1471
1451
---------------------------------
1473
1453
L x y z total alpha beta nuclear
1474
1454
- - - - ----- ----- ---- -------
1475
1455
0 0 0 0 0.000000 -27.000000 -27.000000 54.000000
1477
1457
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1478
1458
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1479
1 0 0 1 -0.263950 -0.330447 -0.330447 0.396944
1459
1 0 0 1 -0.263950 -0.330450 -0.330450 0.396949
1481
1461
2 2 0 0 -22.750958 -11.375479 -11.375479 0.000000
1482
1462
2 1 1 0 0.000000 0.000000 0.000000 0.000000
1483
1463
2 1 0 1 0.000000 0.000000 0.000000 0.000000
1484
1464
2 0 2 0 -22.750958 -11.375479 -11.375479 0.000000
1485
1465
2 0 1 1 0.000000 0.000000 0.000000 0.000000
1486
2 0 0 2 -18.756904 -14.113041 -14.113041 9.469178
1489
Parallel integral file used 4 records with 0 large values
1466
2 0 0 2 -18.756904 -14.113041 -14.113041 9.469179
1469
Parallel integral file used 8 records with 0 large values
1493
1473
NWChem DFT Gradient Module
1494
1474
--------------------------
1499
1479
wavefunction = closed shell
1617
1594
26 e 27 e 28 a1 29 a1 30 e
1618
1595
31 e 32 e 33 e 34 a1 35 b1
1621
Time after variat. SCF: 5.4
1622
Time prior to 1st pass: 5.4
1598
Time after variat. SCF: 4.7
1599
Time prior to 1st pass: 4.7
1624
1601
#quartets = 9.316D+03 #integrals = 4.468D+04 #direct = 0.0% #cached =100.0%
1627
1604
Integral file = ./hi_nodisk.aoints.0
1628
1605
Record size in doubles = 65536 No. of integs per rec = 43688
1629
Max. records in memory = 2 Max. records in file = 82252
1606
Max. records in memory = 2 Max. records in file = 169376
1630
1607
No. of bits per label = 8 No. of bits per value = 64
1633
1610
File balance: exchanges= 0 moved= 0 time= 0.0
1613
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
1636
1617
Memory utilization after 1st SCF pass:
1637
Heap Space remaining (MW): 12.97 12968289
1638
Stack Space remaining (MW): 13.11 13106897
1618
Heap Space remaining (MW): 104.72 104718689
1619
Stack Space remaining (MW): 104.86 104857297
1640
1621
convergence iter energy DeltaE RMS-Dens Diis-err time
1641
1622
---------------- ----- ----------------- --------- --------- --------- ------
1642
d= 0,ls=0.0,diis 1 -6920.4598850740 -6.94D+03 3.62D-06 4.16D-09 6.1
1644
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
1647
d= 0,ls=0.0,diis 2 -6920.4598850744 -3.52D-10 1.86D-06 5.67D-10 6.2
1650
Total DFT energy = -6920.459885074390
1651
One electron energy = -9542.526786450391
1652
Coulomb energy = 2781.775806999395
1653
Exchange-Corr. energy = -176.774032571000
1654
Nuclear repulsion energy = 17.065126947607
1656
Numeric. integr. density = 54.000000170340
1658
Total iterative time = 0.8s
1623
d= 0,ls=0.0,diis 1 -6920.4598850739 -6.94D+03 3.62D-06 4.15D-09 5.1
1624
d= 0,ls=0.0,diis 2 -6920.4598850744 -5.18D-10 1.86D-06 5.67D-10 5.2
1627
Total DFT energy = -6920.459885074437
1628
One electron energy = -9542.526786502443
1629
Coulomb energy = 2781.775807071996
1630
Exchange-Corr. energy = -176.774032574583
1631
Nuclear repulsion energy = 17.065126930594
1633
Numeric. integr. density = 54.000000170524
1635
Total iterative time = 0.6s
1662
1639
DFT Final Molecular Orbital Analysis
1663
1640
------------------------------------
1665
1642
Vector 17 Occ=2.000000D+00 E=-4.765178D+00 Symmetry=e
1666
MO Center= 1.7D-16, -1.2D-16, 3.3D-02, r^2= 2.1D-01
1643
MO Center= -4.1D-17, -4.1D-17, 3.3D-02, r^2= 2.1D-01
1667
1644
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1668
1645
----- ------------ --------------- ----- ------------ ---------------
1669
16 -1.179498 2 I py 13 0.717265 2 I py
1646
16 -1.162140 2 I py 13 0.706709 2 I py
1647
15 -0.221966 2 I px 10 0.207237 2 I py
1672
1649
Vector 18 Occ=2.000000D+00 E=-4.765178D+00 Symmetry=e
1673
MO Center= -7.3D-17, -5.5D-17, 3.3D-02, r^2= 2.1D-01
1650
MO Center= 4.2D-17, 6.2D-17, 3.3D-02, r^2= 2.1D-01
1674
1651
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1675
1652
----- ------------ --------------- ----- ------------ ---------------
1676
15 -1.179498 2 I px 12 0.717265 2 I px
1653
15 1.162140 2 I px 12 -0.706709 2 I px
1654
16 -0.221966 2 I py 9 -0.207237 2 I px
1679
1656
Vector 19 Occ=2.000000D+00 E=-2.047676D+00 Symmetry=a1
1680
MO Center= -5.2D-17, -6.9D-18, 3.4D-02, r^2= 2.8D-01
1657
MO Center= 1.1D-16, 7.8D-18, 3.4D-02, r^2= 2.8D-01
1681
1658
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1682
1659
----- ------------ --------------- ----- ------------ ---------------
1683
1660
31 1.072518 2 I d 0 26 -0.418900 2 I d 0
1685
1662
Vector 20 Occ=2.000000D+00 E=-2.041768D+00 Symmetry=e
1686
MO Center= 1.2D-16, 7.1D-18, 3.5D-02, r^2= 2.8D-01
1663
MO Center= -3.7D-18, 1.2D-17, 3.5D-02, r^2= 2.8D-01
1687
1664
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1688
1665
----- ------------ --------------- ----- ------------ ---------------
1689
32 -1.072932 2 I d 1 27 0.419045 2 I d 1
1666
32 -1.052499 2 I d 1 27 0.411064 2 I d 1
1667
30 0.208512 2 I d -1
1691
1669
Vector 21 Occ=2.000000D+00 E=-2.041768D+00 Symmetry=e
1692
MO Center= -4.0D-17, 8.1D-17, 3.5D-02, r^2= 2.8D-01
1670
MO Center= 2.0D-17, -4.0D-17, 3.5D-02, r^2= 2.8D-01
1693
1671
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1694
1672
----- ------------ --------------- ----- ------------ ---------------
1695
30 1.072932 2 I d -1 25 -0.419045 2 I d -1
1673
30 -1.052499 2 I d -1 25 0.411064 2 I d -1
1674
32 -0.208512 2 I d 1
1697
1676
Vector 22 Occ=2.000000D+00 E=-2.028277D+00 Symmetry=b1
1698
MO Center= 1.2D-15, -1.0D-15, 3.4D-02, r^2= 2.8D-01
1677
MO Center= -8.5D-16, 2.5D-16, 3.4D-02, r^2= 2.8D-01
1699
1678
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1700
1679
----- ------------ --------------- ----- ------------ ---------------
1701
1680
33 -1.073302 2 I d 2 28 0.419120 2 I d 2
1703
1682
Vector 23 Occ=2.000000D+00 E=-2.028277D+00 Symmetry=b2
1704
MO Center= 2.9D-16, 5.2D-16, 3.4D-02, r^2= 2.8D-01
1683
MO Center= 4.4D-17, -2.0D-16, 3.4D-02, r^2= 2.8D-01
1705
1684
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1706
1685
----- ------------ --------------- ----- ------------ ---------------
1707
29 -1.073302 2 I d -2 24 0.419120 2 I d -2
1686
29 1.073302 2 I d -2 24 -0.419120 2 I d -2
1709
1688
Vector 24 Occ=2.000000D+00 E=-6.732010D-01 Symmetry=a1
1710
MO Center= 1.0D-14, 5.1D-15, -3.1D-01, r^2= 1.4D+00
1689
MO Center= -1.6D-14, -5.3D-15, -3.1D-01, r^2= 1.4D+00
1711
1690
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1712
1691
----- ------------ --------------- ----- ------------ ---------------
1713
1692
7 0.627632 2 I s 6 0.546987 2 I s
1714
1693
8 -0.420793 2 I s 5 -0.252136 2 I s
1715
1694
1 -0.159491 1 H s
1717
1696
Vector 25 Occ=2.000000D+00 E=-4.138373D-01 Symmetry=a1
1718
MO Center= 1.1D-14, 4.3D-15, -3.2D-01, r^2= 2.1D+00
1697
MO Center= -5.2D-14, -3.6D-15, -3.2D-01, r^2= 2.1D+00
1719
1698
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1720
1699
----- ------------ --------------- ----- ------------ ---------------
1721
1700
20 0.658909 2 I pz 17 -0.396187 2 I pz
1722
1701
1 -0.296259 1 H s 8 0.246697 2 I s
1723
1702
7 -0.238121 2 I s 2 -0.230946 1 H s
1724
1703
6 -0.202625 2 I s 14 0.180525 2 I pz
1726
1705
Vector 26 Occ=2.000000D+00 E=-2.833575D-01 Symmetry=e
1727
MO Center= -8.9D-15, 6.9D-15, 7.4D-03, r^2= 2.0D+00
1706
MO Center= -2.9D-15, 3.6D-15, 7.4D-03, r^2= 2.0D+00
1728
1707
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1729
1708
----- ------------ --------------- ----- ------------ ---------------
1730
18 0.665031 2 I px 19 -0.616814 2 I py
1731
15 -0.379868 2 I px 16 0.352327 2 I py
1732
21 0.192394 2 I px 22 -0.178445 2 I py
1733
12 0.171568 2 I px 13 -0.159129 2 I py
1709
19 -0.878340 2 I py 16 0.501711 2 I py
1710
22 -0.254105 2 I py 13 -0.226598 2 I py
1735
1713
Vector 27 Occ=2.000000D+00 E=-2.833575D-01 Symmetry=e
1736
MO Center= -2.8D-14, -4.4D-14, 7.4D-03, r^2= 2.0D+00
1714
MO Center= 5.1D-14, 2.0D-14, 7.4D-03, r^2= 2.0D+00
1737
1715
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1738
1716
----- ------------ --------------- ----- ------------ ---------------
1739
19 -0.665031 2 I py 18 -0.616814 2 I px
1740
16 0.379868 2 I py 15 0.352327 2 I px
1741
22 -0.192394 2 I py 21 -0.178445 2 I px
1742
13 -0.171568 2 I py 12 -0.159129 2 I px
1717
18 -0.878340 2 I px 15 0.501711 2 I px
1718
21 -0.254105 2 I px 12 -0.226598 2 I px
1744
1721
Vector 28 Occ=0.000000D+00 E=-3.692257D-02 Symmetry=a1
1745
MO Center= 1.4D-15, -6.2D-16, -4.2D-01, r^2= 3.2D+00
1722
MO Center= 2.5D-15, 2.4D-15, -4.2D-01, r^2= 3.2D+00
1746
1723
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1747
1724
----- ------------ --------------- ----- ------------ ---------------
1748
1725
2 -1.060352 1 H s 20 -0.717677 2 I pz
1750
1727
17 0.350071 2 I pz 1 -0.284525 1 H s
1751
1728
7 -0.208970 2 I s 6 -0.167181 2 I s
1752
1729
14 -0.154833 2 I pz 36 -0.150245 2 I d 0
1754
1731
Vector 29 Occ=0.000000D+00 E= 1.544535D-01 Symmetry=a1
1755
MO Center= 9.5D-16, -1.6D-15, 1.4D-01, r^2= 5.8D+00
1732
MO Center= -3.1D-14, -5.1D-16, 1.4D-01, r^2= 5.8D+00
1756
1733
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1757
1734
----- ------------ --------------- ----- ------------ ---------------
1758
1735
23 -1.406322 2 I pz 20 1.154416 2 I pz
1759
1736
17 -0.445133 2 I pz 8 0.230413 2 I s
1760
1737
14 0.191361 2 I pz
1762
Vector 30 Occ=0.000000D+00 E= 1.848159D-01 Symmetry=e
1763
MO Center= -7.4D-16, 6.0D-15, 3.4D-02, r^2= 5.7D+00
1764
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1765
----- ------------ --------------- ----- ------------ ---------------
1766
22 -1.330828 2 I py 19 1.215446 2 I py
1767
16 -0.471613 2 I py 13 0.202745 2 I py
1769
Vector 31 Occ=0.000000D+00 E= 1.848159D-01 Symmetry=e
1770
MO Center= -4.6D-14, 1.3D-14, 3.4D-02, r^2= 5.7D+00
1771
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1772
----- ------------ --------------- ----- ------------ ---------------
1773
21 -1.330828 2 I px 18 1.215446 2 I px
1774
15 -0.471613 2 I px 12 0.202745 2 I px
1739
Vector 30 Occ=0.000000D+00 E= 1.848160D-01 Symmetry=e
1740
MO Center= -4.2D-15, -8.3D-15, 3.4D-02, r^2= 5.7D+00
1741
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1742
----- ------------ --------------- ----- ------------ ---------------
1743
22 1.053059 2 I py 19 -0.961759 2 I py
1744
21 0.813851 2 I px 18 -0.743291 2 I px
1745
16 0.373178 2 I py 15 0.288409 2 I px
1748
Vector 31 Occ=0.000000D+00 E= 1.848160D-01 Symmetry=e
1749
MO Center= 1.9D-14, -2.0D-14, 3.4D-02, r^2= 5.7D+00
1750
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1751
----- ------------ --------------- ----- ------------ ---------------
1752
21 1.053059 2 I px 18 -0.961759 2 I px
1753
22 -0.813851 2 I py 19 0.743291 2 I py
1754
15 0.373178 2 I px 16 -0.288409 2 I py
1776
1757
Vector 32 Occ=0.000000D+00 E= 2.769380D-01 Symmetry=e
1777
MO Center= 3.3D-16, -2.9D-15, 6.2D-02, r^2= 2.1D+00
1758
MO Center= 1.7D-14, -8.2D-15, 6.2D-02, r^2= 2.1D+00
1778
1759
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1779
1760
----- ------------ --------------- ----- ------------ ---------------
1780
37 0.749904 2 I d 1 35 0.731969 2 I d -1
1781
32 0.253159 2 I d 1 30 0.247104 2 I d -1
1761
37 0.926992 2 I d 1 35 0.488691 2 I d -1
1762
32 0.312942 2 I d 1 30 0.164977 2 I d -1
1783
1764
Vector 33 Occ=0.000000D+00 E= 2.769380D-01 Symmetry=e
1784
MO Center= 8.8D-15, 4.2D-15, 6.2D-02, r^2= 2.1D+00
1765
MO Center= -8.1D-16, -6.1D-15, 6.2D-02, r^2= 2.1D+00
1785
1766
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1786
1767
----- ------------ --------------- ----- ------------ ---------------
1787
35 -0.749904 2 I d -1 37 0.731969 2 I d 1
1788
30 -0.253159 2 I d -1 32 0.247104 2 I d 1
1768
35 -0.926992 2 I d -1 37 0.488691 2 I d 1
1769
30 -0.312942 2 I d -1 32 0.164977 2 I d 1
1790
1771
Vector 34 Occ=0.000000D+00 E= 2.851575D-01 Symmetry=a1
1791
MO Center= 1.5D-14, 1.9D-15, 1.6D-01, r^2= 3.1D+00
1772
MO Center= -1.5D-15, 3.2D-14, 1.6D-01, r^2= 3.1D+00
1792
1773
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1793
1774
----- ------------ --------------- ----- ------------ ---------------
1794
7 -1.662426 2 I s 8 -1.485338 2 I s
1795
36 0.581484 2 I d 0 2 -0.466093 1 H s
1796
23 -0.352908 2 I pz 5 0.283358 2 I s
1797
31 0.184814 2 I d 0 1 0.152151 1 H s
1775
7 1.662426 2 I s 8 1.485338 2 I s
1776
36 -0.581484 2 I d 0 2 0.466093 1 H s
1777
23 0.352908 2 I pz 5 -0.283358 2 I s
1778
31 -0.184814 2 I d 0 1 -0.152151 1 H s
1800
1781
Vector 35 Occ=0.000000D+00 E= 3.038094D-01 Symmetry=b1
1801
MO Center= -2.7D-16, 1.5D-14, 3.4D-02, r^2= 2.1D+00
1782
MO Center= 8.6D-15, 2.9D-15, 3.4D-02, r^2= 2.1D+00
1802
1783
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1803
1784
----- ------------ --------------- ----- ------------ ---------------
1804
1785
38 -1.048225 2 I d 2 33 -0.352864 2 I d 2
1806
1787
Vector 36 Occ=0.000000D+00 E= 3.038094D-01 Symmetry=b2
1807
MO Center= 2.4D-14, -4.0D-15, 3.4D-02, r^2= 2.1D+00
1788
MO Center= 4.4D-15, -1.6D-14, 3.4D-02, r^2= 2.1D+00
1808
1789
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1809
1790
----- ------------ --------------- ----- ------------ ---------------
1810
1791
34 -1.048225 2 I d -2 29 -0.352864 2 I d -2
1812
1793
Vector 37 Occ=0.000000D+00 E= 4.760665D-01 Symmetry=a1
1813
MO Center= 1.1D-14, -2.6D-15, -3.5D-01, r^2= 3.9D+00
1794
MO Center= 7.1D-15, 7.7D-15, -3.5D-01, r^2= 3.9D+00
1814
1795
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1815
1796
----- ------------ --------------- ----- ------------ ---------------
1816
8 2.476986 2 I s 2 -1.924080 1 H s
1817
7 1.560170 2 I s 36 1.088689 2 I d 0
1818
23 -1.071770 2 I pz 31 0.278744 2 I d 0
1797
8 -2.476986 2 I s 2 1.924080 1 H s
1798
7 -1.560170 2 I s 36 -1.088689 2 I d 0
1799
23 1.071770 2 I pz 31 -0.278744 2 I d 0
1821
1802
Vector 38 Occ=0.000000D+00 E= 8.090622D-01 Symmetry=a1
1822
MO Center= 2.7D-17, 2.2D-17, -1.3D+00, r^2= 2.0D+00
1803
MO Center= 2.7D-17, 2.4D-17, -1.3D+00, r^2= 2.0D+00
1823
1804
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1824
1805
----- ------------ --------------- ----- ------------ ---------------
1825
2 1.420889 1 H s 1 -1.394245 1 H s
1826
8 -0.506833 2 I s 36 0.447570 2 I d 0
1827
23 0.410373 2 I pz 20 -0.206366 2 I pz
1806
2 -1.420889 1 H s 1 1.394245 1 H s
1807
8 0.506833 2 I s 36 -0.447570 2 I d 0
1808
23 -0.410373 2 I pz 20 0.206366 2 I pz
1835
1816
moments of inertia (a.u.)
1836
1817
------------------
1837
9.644558207951 0.000000000000 0.000000000000
1838
0.000000000000 9.644558207951 0.000000000000
1818
9.644558227182 0.000000000000 0.000000000000
1819
0.000000000000 9.644558227182 0.000000000000
1839
1820
0.000000000000 0.000000000000 0.000000000000
1841
1822
Multipole analysis of the density
1842
1823
---------------------------------
1844
1825
L x y z total alpha beta nuclear
1845
1826
- - - - ----- ----- ---- -------
1846
1827
0 0 0 0 0.000000 -27.000000 -27.000000 54.000000
1848
1829
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1849
1830
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1850
1 0 0 1 -0.263920 -0.332122 -0.332122 0.400324
1831
1 0 0 1 -0.263920 -0.332122 -0.332122 0.400325
1852
1833
2 2 0 0 -22.751074 -11.375537 -11.375537 0.000000
1853
1834
2 1 1 0 0.000000 0.000000 0.000000 0.000000
1854
1835
2 1 0 1 0.000000 0.000000 0.000000 0.000000
1855
1836
2 0 2 0 -22.751074 -11.375537 -11.375537 0.000000
1856
1837
2 0 1 1 0.000000 0.000000 0.000000 0.000000
1857
1838
2 0 0 2 -18.756957 -14.113489 -14.113489 9.470021
1860
Parallel integral file used 4 records with 0 large values
1841
Parallel integral file used 8 records with 0 large values
1863
step= 1.00 grad=-3.3D-09 hess=-9.0D-09 energy= -6920.459885 mode=accept
1844
step= 1.00 grad=-3.3D-09 hess=-8.8D-09 energy= -6920.459885 mode=accept
1864
1845
new step= 1.00 predicted energy= -6920.459885
1871
1852
Geometry "geometry" -> "geometry"
1872
1853
---------------------------------
1874
1855
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
1876
1857
No. Tag Charge X Y Z
1877
1858
---- ---------------- ---------- -------------- -------------- --------------
1878
1859
1 H 1.0000 0.00000000 0.00000000 -1.60913364
1879
1860
2 I 53.0000 0.00000000 0.00000000 0.03435804
1888
Effective nuclear repulsion energy (a.u.) 17.0651269476
1869
Effective nuclear repulsion energy (a.u.) 17.0651269306
1890
1871
Nuclear Dipole moment (a.u.)
1891
1872
----------------------------
1893
1874
---------------- ---------------- ----------------
1894
0.0000000000 0.0000000000 0.4003244698
1875
0.0000000000 0.0000000000 0.4003245503
1896
1877
Symmetry information
1897
1878
--------------------
1900
1881
Group number 18
1902
1883
No. of unique centers 2
1904
1885
Symmetry unique atoms
1908
1890
NWChem DFT Module
1909
1891
-----------------
1912
1894
Caching 1-el integrals
1914
1896
General Information
1915
1897
-------------------
1916
1898
SCF calculation type: DFT
2020
1998
Memory utilization after 1st SCF pass:
2021
Heap Space remaining (MW): 12.97 12968289
2022
Stack Space remaining (MW): 13.11 13106897
1999
Heap Space remaining (MW): 104.72 104718689
2000
Stack Space remaining (MW): 104.86 104857297
2024
2002
convergence iter energy DeltaE RMS-Dens Diis-err time
2025
2003
---------------- ----- ----------------- --------- --------- --------- ------
2026
d= 0,ls=0.0,diis 1 -6920.4598850745 -6.94D+03 1.05D-06 1.31D-10 7.0
2027
d= 0,ls=0.0,diis 2 -6920.4598850745 -1.27D-11 4.97D-07 1.17D-10 7.2
2030
Total DFT energy = -6920.459885074466
2031
One electron energy = -9542.527107484490
2032
Coulomb energy = 2781.776137378053
2033
Exchange-Corr. energy = -176.774041915637
2034
Nuclear repulsion energy = 17.065126947607
2036
Numeric. integr. density = 54.000000170340
2038
Total iterative time = 0.9s
2004
d= 0,ls=0.0,diis 1 -6920.4598850745 -6.94D+03 1.05D-06 1.31D-10 5.8
2006
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
2009
d= 0,ls=0.0,diis 2 -6920.4598850745 -2.18D-11 4.97D-07 1.17D-10 5.9
2012
Total DFT energy = -6920.459885074535
2013
One electron energy = -9542.527107608903
2014
Coulomb energy = 2781.776137523747
2015
Exchange-Corr. energy = -176.774041919974
2016
Nuclear repulsion energy = 17.065126930594
2018
Numeric. integr. density = 54.000000170524
2020
Total iterative time = 0.6s
2042
2024
DFT Final Molecular Orbital Analysis
2043
2025
------------------------------------
2045
2027
Vector 17 Occ=2.000000D+00 E=-4.765173D+00 Symmetry=e
2046
MO Center= 2.0D-17, -4.3D-17, 3.3D-02, r^2= 2.1D-01
2028
MO Center= -8.0D-17, 5.1D-17, 3.3D-02, r^2= 2.1D-01
2047
2029
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2048
2030
----- ------------ --------------- ----- ------------ ---------------
2049
16 -1.094601 2 I py 13 0.665638 2 I py
2050
15 -0.449096 2 I px 12 0.273100 2 I px
2031
16 1.182444 2 I py 13 -0.719056 2 I py
2053
2034
Vector 18 Occ=2.000000D+00 E=-4.765173D+00 Symmetry=e
2054
MO Center= -2.7D-16, 1.9D-16, 3.3D-02, r^2= 2.1D-01
2035
MO Center= -3.5D-17, 2.3D-17, 3.3D-02, r^2= 2.1D-01
2055
2036
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2056
2037
----- ------------ --------------- ----- ------------ ---------------
2057
15 1.094601 2 I px 12 -0.665638 2 I px
2058
16 -0.449096 2 I py 13 0.273100 2 I py
2038
15 -1.182444 2 I px 12 0.719056 2 I px
2061
2041
Vector 19 Occ=2.000000D+00 E=-2.047671D+00 Symmetry=a1
2062
MO Center= 8.4D-18, 4.0D-17, 3.4D-02, r^2= 2.8D-01
2042
MO Center= 4.1D-17, -2.7D-18, 3.4D-02, r^2= 2.8D-01
2063
2043
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2064
2044
----- ------------ --------------- ----- ------------ ---------------
2065
2045
31 1.072517 2 I d 0 26 -0.418900 2 I d 0
2067
2047
Vector 20 Occ=2.000000D+00 E=-2.041763D+00 Symmetry=e
2068
MO Center= 1.0D-16, 1.6D-18, 3.5D-02, r^2= 2.8D-01
2048
MO Center= -7.0D-17, -3.8D-17, 3.5D-02, r^2= 2.8D-01
2069
2049
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2070
2050
----- ------------ --------------- ----- ------------ ---------------
2071
32 -1.071685 2 I d 1 27 0.418558 2 I d 1
2051
30 -1.070124 2 I d -1 25 0.417948 2 I d -1
2073
2053
Vector 21 Occ=2.000000D+00 E=-2.041763D+00 Symmetry=e
2074
MO Center= 6.4D-18, 1.1D-16, 3.5D-02, r^2= 2.8D-01
2054
MO Center= -4.1D-17, -1.7D-17, 3.5D-02, r^2= 2.8D-01
2075
2055
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2076
2056
----- ------------ --------------- ----- ------------ ---------------
2077
30 -1.071685 2 I d -1 25 0.418558 2 I d -1
2057
32 -1.070124 2 I d 1 27 0.417948 2 I d 1
2079
2059
Vector 22 Occ=2.000000D+00 E=-2.028272D+00 Symmetry=b1
2080
MO Center= -1.5D-17, -2.2D-16, 3.4D-02, r^2= 2.8D-01
2060
MO Center= 3.1D-16, 3.4D-16, 3.4D-02, r^2= 2.8D-01
2081
2061
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2082
2062
----- ------------ --------------- ----- ------------ ---------------
2083
33 1.073302 2 I d 2 28 -0.419120 2 I d 2
2063
33 -1.073302 2 I d 2 28 0.419120 2 I d 2
2085
2065
Vector 23 Occ=2.000000D+00 E=-2.028272D+00 Symmetry=b2
2086
MO Center= 1.1D-17, -1.7D-16, 3.4D-02, r^2= 2.8D-01
2066
MO Center= -5.4D-16, -6.5D-17, 3.4D-02, r^2= 2.8D-01
2087
2067
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2088
2068
----- ------------ --------------- ----- ------------ ---------------
2089
2069
29 -1.073302 2 I d -2 24 0.419120 2 I d -2
2091
2071
Vector 24 Occ=2.000000D+00 E=-6.731992D-01 Symmetry=a1
2092
MO Center= 1.6D-14, -6.1D-15, -3.1D-01, r^2= 1.4D+00
2072
MO Center= 1.2D-18, 1.0D-18, -3.1D-01, r^2= 1.4D+00
2093
2073
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2094
2074
----- ------------ --------------- ----- ------------ ---------------
2095
2075
7 -0.627630 2 I s 6 -0.546986 2 I s
2096
2076
8 0.420793 2 I s 5 0.252136 2 I s
2097
2077
1 0.159492 1 H s
2099
2079
Vector 25 Occ=2.000000D+00 E=-4.138362D-01 Symmetry=a1
2100
MO Center= 1.6D-14, -2.2D-14, -3.2D-01, r^2= 2.1D+00
2080
MO Center= -5.5D-15, 2.0D-14, -3.2D-01, r^2= 2.1D+00
2101
2081
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2102
2082
----- ------------ --------------- ----- ------------ ---------------
2103
20 -0.658906 2 I pz 17 0.396185 2 I pz
2104
1 0.296259 1 H s 8 -0.246700 2 I s
2105
7 0.238122 2 I s 2 0.230948 1 H s
2106
6 0.202627 2 I s 14 -0.180524 2 I pz
2083
20 0.658906 2 I pz 17 -0.396185 2 I pz
2084
1 -0.296259 1 H s 8 0.246700 2 I s
2085
7 -0.238122 2 I s 2 -0.230948 1 H s
2086
6 -0.202627 2 I s 14 0.180524 2 I pz
2108
2088
Vector 26 Occ=2.000000D+00 E=-2.833556D-01 Symmetry=e
2109
MO Center= -7.8D-15, -9.3D-15, 7.4D-03, r^2= 2.0D+00
2089
MO Center= -1.6D-15, -3.4D-16, 7.4D-03, r^2= 2.0D+00
2110
2090
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2111
2091
----- ------------ --------------- ----- ------------ ---------------
2112
19 -0.643978 2 I py 18 -0.638760 2 I px
2113
16 0.367843 2 I py 15 0.364863 2 I px
2114
22 -0.186305 2 I py 21 -0.184796 2 I px
2115
13 -0.166137 2 I py 12 -0.164791 2 I px
2092
18 -0.846934 2 I px 15 0.483773 2 I px
2093
19 -0.324691 2 I py 21 -0.245021 2 I px
2094
12 -0.218497 2 I px 16 0.185465 2 I py
2117
2096
Vector 27 Occ=2.000000D+00 E=-2.833556D-01 Symmetry=e
2118
MO Center= -8.9D-15, 1.9D-14, 7.4D-03, r^2= 2.0D+00
2097
MO Center= 1.3D-14, -3.5D-15, 7.4D-03, r^2= 2.0D+00
2119
2098
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2120
2099
----- ------------ --------------- ----- ------------ ---------------
2121
18 0.643978 2 I px 19 -0.638760 2 I py
2122
15 -0.367843 2 I px 16 0.364863 2 I py
2123
21 0.186305 2 I px 22 -0.184796 2 I py
2124
12 0.166137 2 I px 13 -0.164791 2 I py
2100
19 0.846934 2 I py 16 -0.483773 2 I py
2101
18 -0.324691 2 I px 22 0.245021 2 I py
2102
13 0.218497 2 I py 15 0.185465 2 I px
2126
2104
Vector 28 Occ=0.000000D+00 E=-3.692182D-02 Symmetry=a1
2127
MO Center= -2.1D-16, -1.6D-14, -4.2D-01, r^2= 3.2D+00
2105
MO Center= 8.5D-15, -1.3D-15, -4.2D-01, r^2= 3.2D+00
2128
2106
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2129
2107
----- ------------ --------------- ----- ------------ ---------------
2130
2108
2 1.060354 1 H s 20 0.717677 2 I pz
2132
2110
17 -0.350071 2 I pz 1 0.284525 1 H s
2133
2111
7 0.208969 2 I s 6 0.167182 2 I s
2134
2112
14 0.154833 2 I pz 36 0.150243 2 I d 0
2136
2114
Vector 29 Occ=0.000000D+00 E= 1.544543D-01 Symmetry=a1
2137
MO Center= -1.9D-15, 5.8D-15, 1.4D-01, r^2= 5.8D+00
2115
MO Center= -3.3D-15, 6.3D-15, 1.4D-01, r^2= 5.8D+00
2138
2116
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2139
2117
----- ------------ --------------- ----- ------------ ---------------
2140
2118
23 -1.406320 2 I pz 20 1.154417 2 I pz
2141
2119
17 -0.445134 2 I pz 8 0.230414 2 I s
2142
2120
14 0.191362 2 I pz
2144
2122
Vector 30 Occ=0.000000D+00 E= 1.848169D-01 Symmetry=e
2145
MO Center= 4.2D-14, -7.0D-14, 3.4D-02, r^2= 5.7D+00
2123
MO Center= 3.5D-17, -1.9D-15, 3.4D-02, r^2= 5.7D+00
2146
2124
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2147
2125
----- ------------ --------------- ----- ------------ ---------------
2148
22 1.196251 2 I py 19 -1.092538 2 I py
2149
21 -0.583325 2 I px 18 0.532751 2 I px
2150
16 0.423923 2 I py 15 -0.206716 2 I px
2126
22 -1.208176 2 I py 19 1.103429 2 I py
2127
21 0.558208 2 I px 18 -0.509812 2 I px
2128
16 -0.428149 2 I py 15 0.197816 2 I px
2153
2131
Vector 31 Occ=0.000000D+00 E= 1.848169D-01 Symmetry=e
2154
MO Center= -1.8D-14, -8.3D-15, 3.4D-02, r^2= 5.7D+00
2132
MO Center= -3.1D-14, -8.7D-15, 3.4D-02, r^2= 5.7D+00
2155
2133
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2156
2134
----- ------------ --------------- ----- ------------ ---------------
2157
21 1.196251 2 I px 18 -1.092538 2 I px
2158
22 0.583325 2 I py 19 -0.532751 2 I py
2159
15 0.423923 2 I px 16 0.206716 2 I py
2135
21 1.208176 2 I px 18 -1.103429 2 I px
2136
22 0.558208 2 I py 19 -0.509812 2 I py
2137
15 0.428149 2 I px 16 0.197816 2 I py
2162
2140
Vector 32 Occ=0.000000D+00 E= 2.769395D-01 Symmetry=e
2163
MO Center= -1.0D-14, 2.3D-14, 6.2D-02, r^2= 2.1D+00
2141
MO Center= -5.3D-15, -9.1D-15, 6.2D-02, r^2= 2.1D+00
2164
2142
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2165
2143
----- ------------ --------------- ----- ------------ ---------------
2166
35 -0.855989 2 I d -1 37 -0.604497 2 I d 1
2167
30 -0.288972 2 I d -1 32 -0.204072 2 I d 1
2144
35 0.860363 2 I d -1 37 -0.598255 2 I d 1
2145
30 0.290449 2 I d -1 32 -0.201964 2 I d 1
2169
2147
Vector 33 Occ=0.000000D+00 E= 2.769395D-01 Symmetry=e
2170
MO Center= 3.4D-15, 6.1D-16, 6.2D-02, r^2= 2.1D+00
2148
MO Center= 3.1D-14, -2.0D-14, 6.2D-02, r^2= 2.1D+00
2171
2149
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2172
2150
----- ------------ --------------- ----- ------------ ---------------
2173
37 -0.855989 2 I d 1 35 0.604497 2 I d -1
2174
32 -0.288972 2 I d 1 30 0.204072 2 I d -1
2151
37 -0.860363 2 I d 1 35 -0.598255 2 I d -1
2152
32 -0.290449 2 I d 1 30 -0.201964 2 I d -1
2176
2154
Vector 34 Occ=0.000000D+00 E= 2.851589D-01 Symmetry=a1
2177
MO Center= -3.3D-15, 7.7D-14, 1.6D-01, r^2= 3.1D+00
2155
MO Center= -5.1D-15, 2.3D-14, 1.6D-01, r^2= 3.1D+00
2178
2156
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2179
2157
----- ------------ --------------- ----- ------------ ---------------
2180
2158
7 1.662424 2 I s 8 1.485335 2 I s
2182
2160
23 0.352910 2 I pz 5 -0.283358 2 I s
2183
2161
31 -0.184814 2 I d 0 1 -0.152153 1 H s
2184
2162
6 0.151297 2 I s
2186
2164
Vector 35 Occ=0.000000D+00 E= 3.038111D-01 Symmetry=b1
2187
MO Center= -9.6D-15, -1.0D-14, 3.4D-02, r^2= 2.1D+00
2165
MO Center= 2.2D-15, -3.4D-15, 3.4D-02, r^2= 2.1D+00
2188
2166
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2189
2167
----- ------------ --------------- ----- ------------ ---------------
2190
2168
38 1.048225 2 I d 2 33 0.352865 2 I d 2
2192
2170
Vector 36 Occ=0.000000D+00 E= 3.038111D-01 Symmetry=b2
2193
MO Center= -1.5D-14, 1.7D-14, 3.4D-02, r^2= 2.1D+00
2171
MO Center= -5.6D-15, -6.6D-15, 3.4D-02, r^2= 2.1D+00
2194
2172
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2195
2173
----- ------------ --------------- ----- ------------ ---------------
2196
34 1.048225 2 I d -2 29 0.352865 2 I d -2
2174
34 -1.048225 2 I d -2 29 -0.352865 2 I d -2
2198
2176
Vector 37 Occ=0.000000D+00 E= 4.760675D-01 Symmetry=a1
2199
MO Center= -7.5D-16, -1.2D-15, -3.5D-01, r^2= 3.9D+00
2177
MO Center= 3.4D-15, 5.7D-15, -3.5D-01, r^2= 3.9D+00
2200
2178
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2201
2179
----- ------------ --------------- ----- ------------ ---------------
2202
2180
8 -2.476987 2 I s 2 1.924080 1 H s
2203
2181
7 -1.560172 2 I s 36 -1.088688 2 I d 0
2204
2182
23 1.071769 2 I pz 31 -0.278744 2 I d 0
2205
2183
5 0.230722 2 I s
2207
2185
Vector 38 Occ=0.000000D+00 E= 8.090619D-01 Symmetry=a1
2208
MO Center= 2.7D-17, 2.3D-17, -1.3D+00, r^2= 2.0D+00
2186
MO Center= 2.6D-17, 2.3D-17, -1.3D+00, r^2= 2.0D+00
2209
2187
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2210
2188
----- ------------ --------------- ----- ------------ ---------------
2211
2 -1.420886 1 H s 1 1.394244 1 H s
2212
8 0.506831 2 I s 36 -0.447572 2 I d 0
2213
23 -0.410373 2 I pz 20 0.206367 2 I pz
2189
2 1.420886 1 H s 1 -1.394244 1 H s
2190
8 -0.506831 2 I s 36 0.447572 2 I d 0
2191
23 0.410373 2 I pz 20 -0.206367 2 I pz
2379
2357
maximum total M-bytes 2 23
2386
Please use the following acknowledgement where appropriate
2387
for results obtained with NWChem:
2389
High Performance Computational Chemistry Group, "NWChem, A
2390
Computational Chemistry Package for Parallel Computers,
2391
Version 5.1" (2007), Pacific Northwest National Laboratory,
2392
Richland, Washington 99352-0999, USA.
2398
Please use the following citation when publishing results
2399
obtained with NWChem:
2401
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
2402
M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, P. Nichols,
2403
S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison,
2404
M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
2405
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
2406
E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
2407
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
2408
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
2409
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
2410
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
2411
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
2412
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong,
2414
"NWChem, A Computational Chemistry Package for Parallel Computers,
2415
Version 5.1" (2007),
2416
Pacific Northwest National Laboratory,
2417
Richland, Washington 99352-0999, USA.
2421
Total times cpu: 7.8s wall: 12.2s
2362
Please cite the following reference when publishing
2363
results obtained with NWChem:
2365
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
2366
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
2367
E. Apra, T.L. Windus, W.A. de Jong
2368
"NWChem: a comprehensive and scalable open-source
2369
solution for large scale molecular simulations"
2370
Comput. Phys. Commun. 181, 1477 (2010)
2371
doi:10.1016/j.cpc.2010.04.018
2373
AUTHORS & CONTRIBUTORS
2374
----------------------
2375
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
2376
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
2377
J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
2378
R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
2379
V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
2380
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
2381
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
2382
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
2383
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
2384
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
2385
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
2386
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
2387
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
2389
Total times cpu: 5.9s wall: 10.0s