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argument 1 = dft_si2cb3p86.nw
5
============================== echo of input deck ==============================
10
title "si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0"
23
xc vwn_1_rpa 1. perdew86 nonlocal 0.81 HFexch 0.20 slater 0.80 becke88 nonlocal 0.72 # b3p86
25
convergence energy 1d-8
34
================================================================================
41
Northwest Computational Chemistry Package (NWChem) 6.1
42
------------------------------------------------------
45
Environmental Molecular Sciences Laboratory
46
Pacific Northwest National Laboratory
49
Copyright (c) 1994-2010
50
Pacific Northwest National Laboratory
51
Battelle Memorial Institute
53
NWChem is an open-source computational chemistry package
54
distributed under the terms of the
55
Educational Community License (ECL) 2.0
56
A copy of the license is included with this distribution
57
in the LICENSE.TXT file
62
This software and its documentation were developed at the
63
EMSL at Pacific Northwest National Laboratory, a multiprogram
64
national laboratory, operated for the U.S. Department of Energy
65
by Battelle under Contract Number DE-AC05-76RL01830. Support
66
for this work was provided by the Department of Energy Office
67
of Biological and Environmental Research, Office of Basic
68
Energy Sciences, and the Office of Advanced Scientific Computing.
75
program = /home/edo/nwchem-6.1/bin/LINUX64/nwchem
76
date = Tue May 1 11:37:32 2012
78
compiled = Thu_Mar_29_16:33:13_2012
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source = /home/edo/nwchem-6.1
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input = dft_si2cb3p86.nw
82
prefix = dft_si2cb3p86.
83
data base = ./dft_si2cb3p86.db
93
heap = 13107201 doubles = 100.0 Mbytes
94
stack = 13107201 doubles = 100.0 Mbytes
95
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
96
total = 52428802 doubles = 400.0 Mbytes
101
Directory information
102
---------------------
114
si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0
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------------------------------------------------------------------
117
Scaling coordinates for geometry "geometry" by 1.889725989
118
(inverse scale = 0.529177249)
120
ORDER OF PRIMARY AXIS IS BEING SET TO 4
121
D4H symmetry detected
124
Geometry "geometry" -> ""
125
-------------------------
127
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
130
---- ---------------- ---------- -------------- -------------- --------------
131
1 si 14.0000 0.00000000 0.00000000 1.69000000
132
2 c 6.0000 0.00000000 0.00000000 0.00000000
133
3 si 14.0000 0.00000000 0.00000000 -1.69000000
142
Effective nuclear repulsion energy (a.u.) 83.2906202568
144
Nuclear Dipole moment (a.u.)
145
----------------------------
147
---------------- ---------------- ----------------
148
0.0000000000 0.0000000000 0.0000000000
156
No. of unique centers 2
158
Symmetry unique atoms
167
si 0.00000000 0.00000000 1.69000000
168
c 0.00000000 0.00000000 0.00000000
169
si 0.00000000 0.00000000 -1.69000000
171
==============================================================================
172
internuclear distances
173
------------------------------------------------------------------------------
174
center one | center two | atomic units | angstroms
175
------------------------------------------------------------------------------
176
2 c | 1 si | 3.19364 | 1.69000
177
3 si | 2 c | 3.19364 | 1.69000
178
------------------------------------------------------------------------------
179
number of included internuclear distances: 2
180
==============================================================================
184
==============================================================================
186
------------------------------------------------------------------------------
187
center 1 | center 2 | center 3 | degrees
188
------------------------------------------------------------------------------
189
1 si | 2 c | 3 si | 180.00
190
------------------------------------------------------------------------------
191
number of included internuclear angles: 1
192
==============================================================================
198
Summary of "ao basis" -> "" (spherical)
199
------------------------------------------------------------------------------
200
Tag Description Shells Functions and Types
201
---------------- ------------------------------ ------ ---------------------
202
* 6-311g* on all atoms
206
Deleted DRIVER restart files
210
NWChem Geometry Optimization
211
----------------------------
216
si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0
219
maximum gradient threshold (gmax) = 0.000015
220
rms gradient threshold (grms) = 0.000010
221
maximum cartesian step threshold (xmax) = 0.000060
222
rms cartesian step threshold (xrms) = 0.000040
223
fixed trust radius (trust) = 0.300000
224
maximum step size to saddle (sadstp) = 0.100000
225
energy precision (eprec) = 5.0D-06
226
maximum number of steps (nptopt) = 20
227
initial hessian option (inhess) = 0
228
line search option (linopt) = 1
229
hessian update option (modupd) = 1
230
saddle point option (modsad) = 0
231
initial eigen-mode to follow (moddir) = 0
232
initial variable to follow (vardir) = 0
233
follow first negative mode (firstneg) = T
234
apply conjugacy (opcg) = F
243
Using diagonal initial Hessian
250
Geometry "geometry" -> "geometry"
251
---------------------------------
253
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
256
---- ---------------- ---------- -------------- -------------- --------------
257
1 si 14.0000 0.00000000 0.00000000 1.69000000
258
2 c 6.0000 0.00000000 0.00000000 0.00000000
259
3 si 14.0000 0.00000000 0.00000000 -1.69000000
268
Effective nuclear repulsion energy (a.u.) 83.2906202568
270
Nuclear Dipole moment (a.u.)
271
----------------------------
273
---------------- ---------------- ----------------
274
0.0000000000 0.0000000000 0.0000000000
282
No. of unique centers 2
284
Symmetry unique atoms
293
si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0
296
Basis "ao basis" -> "ao basis" (spherical)
300
Exponent Coefficients
301
-------------- ---------------------------------------------------------
302
1 S 6.93792300E+04 0.000757
303
1 S 1.03549400E+04 0.005932
304
1 S 2.33387960E+03 0.031088
305
1 S 6.57142950E+02 0.124967
306
1 S 2.14301130E+02 0.386897
307
1 S 7.76291680E+01 0.554888
309
2 S 7.76291680E+01 0.177881
310
2 S 3.06308070E+01 0.627765
311
2 S 1.28012950E+01 0.247623
313
3 S 3.92686600E+00 1.000000
315
4 S 1.45234300E+00 1.000000
317
5 S 2.56234000E-01 1.000000
319
6 S 9.42790000E-02 1.000000
321
7 P 3.35483190E+02 0.008866
322
7 P 7.89003660E+01 0.068299
323
7 P 2.49881500E+01 0.290958
324
7 P 9.21971100E+00 0.732117
326
8 P 3.62114000E+00 0.619879
327
8 P 1.45131000E+00 0.439148
329
9 P 5.04977000E-01 1.000000
331
10 P 1.86317000E-01 1.000000
333
11 P 6.54320000E-02 1.000000
335
12 D 4.50000000E-01 1.000000
339
Exponent Coefficients
340
-------------- ---------------------------------------------------------
341
1 S 4.56324000E+03 0.001967
342
1 S 6.82024000E+02 0.015231
343
1 S 1.54973000E+02 0.076127
344
1 S 4.44553000E+01 0.260801
345
1 S 1.30290000E+01 0.616462
346
1 S 1.82773000E+00 0.221006
348
2 S 2.09642000E+01 0.114660
349
2 S 4.80331000E+00 0.919999
350
2 S 1.45933000E+00 -0.003031
352
3 P 2.09642000E+01 0.040249
353
3 P 4.80331000E+00 0.237594
354
3 P 1.45933000E+00 0.815854
356
4 S 4.83456000E-01 1.000000
358
5 P 4.83456000E-01 1.000000
360
6 S 1.45585000E-01 1.000000
362
7 P 1.45585000E-01 1.000000
364
8 D 6.26000000E-01 1.000000
368
Summary of "ao basis" -> "ao basis" (spherical)
369
------------------------------------------------------------------------------
370
Tag Description Shells Functions and Types
371
---------------- ------------------------------ ------ ---------------------
372
si 6-311g* 12 26 6s5p1d
373
c 6-311g* 8 18 4s3p1d
376
Caching 1-el integrals
377
itol2e modified to match energy
378
convergence criterion.
379
tol_rho modified to match energy
380
convergence criterion.
384
SCF calculation type: DFT
385
Wavefunction type: closed shell.
387
No. of electrons : 34
392
Use of symmetry is: on ; symmetry adaption is: on
393
Maximum number of iterations: 30
394
AO basis - number of functions: 70
396
Convergence on energy requested: 1.00D-08
397
Convergence on density requested: 1.00D-05
398
Convergence on gradient requested: 5.00D-04
402
Hartree-Fock (Exact) Exchange 0.200
403
Slater Exchange Functional 0.800 local
404
Becke 1988 Exchange Functional 0.720 non-local
405
Perdew 1986 Correlation Functional 0.810 non-local
406
VWN I RPA Correlation Functional 1.000 local
410
Grid used for XC integration: medium
411
Radial quadrature: Mura-Knowles
412
Angular quadrature: Lebedev.
413
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
414
--- ---------- --------- --------- ---------
418
Number of quadrature shells: 137
419
Spatial weights used: Erf1
421
Convergence Information
422
-----------------------
423
Convergence aids based upon iterative change in
424
total energy or number of iterations.
425
Levelshifting, if invoked, occurs when the
426
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
427
DIIS, if invoked, will attempt to extrapolate
428
using up to (NFOCK): 10 stored Fock matrices.
430
Damping( 0%) Levelshifting(0.5) DIIS
431
--------------- ------------------- ---------------
432
dE on: start ASAP start
433
dE off: 2 iters 30 iters 30 iters
436
Screening Tolerance Information
437
-------------------------------
438
Density screening/tol_rho: 1.00D-11
439
AO Gaussian exp screening on grid/accAOfunc: 18
440
CD Gaussian exp screening on grid/accCDfunc: 20
441
XC Gaussian exp screening on grid/accXCfunc: 20
442
Schwarz screening/accCoul: 1.00D-09
445
Superposition of Atomic Density Guess
446
-------------------------------------
448
Sum of atomic energies: -615.34174463
450
Non-variational initial energy
451
------------------------------
453
Total energy = -615.871188
454
1-e energy = -1017.170474
455
2-e energy = 318.008666
460
Symmetry analysis of molecular orbitals - initial
461
-------------------------------------------------
464
!! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated
468
!! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated
470
Numbering of irreducible representations:
472
1 a1g 2 a1u 3 a2g 4 a2u 5 b1g
473
6 b1u 7 b2g 8 b2u 9 eg 10 eu
477
1 a2u 2 a1g 3 a1g 4 a2u 5 a1g
478
6 a1g 7 a2u 8 eu 9 eu 10 eg
479
11 eg 12 a1g 13 a2u 14 a1g 15 eu
480
16 eu 17 a2u 18 eg 19 eg 20 eu
481
21 eu 22 a1g 23 a2u 24 eu 25 eu
484
Time after variat. SCF: 0.3
485
Time prior to 1st pass: 0.3
487
Integral file = ./dft_si2cb3p86.aoints.0
488
Record size in doubles = 65536 No. of integs per rec = 43688
489
Max. records in memory = 9 Max. records in file = 38050
490
No. of bits per label = 8 No. of bits per value = 64
493
#quartets = 6.976D+04 #integrals = 3.747D+05 #direct = 0.0% #cached =100.0%
496
Grid_pts file = ./dft_si2cb3p86.gridpts.0
497
Record size in doubles = 12289 No. of grid_pts per rec = 3070
498
Max. records in memory = 30 Max. recs in file = 202924
501
Memory utilization after 1st SCF pass:
502
Heap Space remaining (MW): 12.14 12144909
503
Stack Space remaining (MW): 13.11 13106714
505
convergence iter energy DeltaE RMS-Dens Diis-err time
506
---------------- ----- ----------------- --------- --------- --------- ------
507
d= 0,ls=0.0,diis 1 -617.5548552619 -7.01D+02 2.02D-02 1.10D+00 0.7
508
d= 0,ls=0.0,diis 2 -617.2950822581 2.60D-01 1.79D-02 1.92D+00 0.7
509
d= 0,ls=0.0,diis 3 -617.5845817213 -2.89D-01 4.01D-03 3.57D-01 0.8
510
d= 0,ls=0.0,diis 4 -617.6363181653 -5.17D-02 1.28D-03 4.64D-03 0.9
511
d= 0,ls=0.0,diis 5 -617.6371201236 -8.02D-04 9.88D-05 6.63D-05 0.9
512
d= 0,ls=0.0,diis 6 -617.6371235317 -3.41D-06 2.42D-05 2.11D-06 1.0
513
d= 0,ls=0.0,diis 7 -617.6371238470 -3.15D-07 1.14D-06 3.92D-09 1.0
514
d= 0,ls=0.0,diis 8 -617.6371238473 -2.95D-10 1.04D-07 9.11D-11 1.1
517
Total DFT energy = -617.637123847269
518
One electron energy = -1019.485062908168
519
Coulomb energy = 366.332601618690
520
Exchange energy = -45.494532676518
521
Correlation energy = -2.280750138032
522
Nuclear repulsion energy = 83.290620256757
524
Numeric. integr. density = 33.999994464309
526
Total iterative time = 0.8s
530
Occupations of the irreducible representations
531
----------------------------------------------
534
-------- -------- --------
547
DFT Final Molecular Orbital Analysis
548
------------------------------------
550
Vector 7 Occ=2.000000D+00 E=-3.667085D+00 Symmetry=eg
551
MO Center= -5.6D-17, -2.0D-16, -2.7D-17, r^2= 3.0D+00
552
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
553
----- ------------ --------------- ----- ------------ ---------------
554
11 0.468997 1 Si py 55 -0.468997 3 Si py
555
8 0.274031 1 Si py 52 -0.274031 3 Si py
557
Vector 8 Occ=2.000000D+00 E=-3.667085D+00 Symmetry=eu
558
MO Center= 2.3D-17, -6.4D-18, 7.0D-10, r^2= 3.0D+00
559
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
560
----- ------------ --------------- ----- ------------ ---------------
561
10 0.470808 1 Si px 54 0.470808 3 Si px
562
7 0.275084 1 Si px 51 0.275084 3 Si px
564
Vector 9 Occ=2.000000D+00 E=-3.667085D+00 Symmetry=eu
565
MO Center= 1.8D-16, 6.8D-16, 8.5D-11, r^2= 3.0D+00
566
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
567
----- ------------ --------------- ----- ------------ ---------------
568
11 0.470808 1 Si py 55 0.470808 3 Si py
569
8 0.275084 1 Si py 52 0.275084 3 Si py
571
Vector 10 Occ=2.000000D+00 E=-3.659506D+00 Symmetry=a2u
572
MO Center= -1.3D-17, 2.2D-18, 1.3D-10, r^2= 3.0D+00
573
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
574
----- ------------ --------------- ----- ------------ ---------------
575
12 0.487285 1 Si pz 56 0.487285 3 Si pz
576
9 0.285427 1 Si pz 53 0.285427 3 Si pz
578
Vector 11 Occ=2.000000D+00 E=-3.659499D+00 Symmetry=a1g
579
MO Center= -1.9D-17, -1.1D-16, -1.3D-10, r^2= 3.0D+00
580
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
581
----- ------------ --------------- ----- ------------ ---------------
582
12 -0.487332 1 Si pz 56 0.487332 3 Si pz
583
9 -0.285428 1 Si pz 53 0.285428 3 Si pz
585
Vector 12 Occ=2.000000D+00 E=-6.646354D-01 Symmetry=a1g
586
MO Center= -8.7D-19, -3.2D-18, -3.1D-17, r^2= 1.3D+00
587
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
588
----- ------------ --------------- ----- ------------ ---------------
589
32 0.428411 2 C s 36 0.336043 2 C s
590
5 0.239115 1 Si s 49 0.239115 3 Si s
593
Vector 13 Occ=2.000000D+00 E=-5.108525D-01 Symmetry=a2u
594
MO Center= 1.7D-17, -4.9D-18, 4.9D-17, r^2= 2.6D+00
595
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
596
----- ------------ --------------- ----- ------------ ---------------
597
5 0.407859 1 Si s 49 -0.407859 3 Si s
598
35 0.222223 2 C pz 6 0.219240 1 Si s
599
50 -0.219240 3 Si s 4 -0.216423 1 Si s
600
48 0.216423 3 Si s 31 0.150724 2 C pz
602
Vector 14 Occ=2.000000D+00 E=-3.458828D-01 Symmetry=a1g
603
MO Center= 5.6D-19, 2.1D-18, 4.0D-17, r^2= 5.9D+00
604
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
605
----- ------------ --------------- ----- ------------ ---------------
606
6 0.429125 1 Si s 50 0.429125 3 Si s
607
5 0.339872 1 Si s 49 0.339872 3 Si s
608
36 -0.326496 2 C s 32 -0.221376 2 C s
609
4 -0.187610 1 Si s 48 -0.187610 3 Si s
610
18 0.159892 1 Si pz 62 -0.159892 3 Si pz
612
Vector 15 Occ=2.000000D+00 E=-2.803527D-01 Symmetry=eu
613
MO Center= -2.7D-16, -4.3D-16, -7.4D-16, r^2= 2.5D+00
614
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
615
----- ------------ --------------- ----- ------------ ---------------
616
38 0.230896 2 C py 37 0.218389 2 C px
617
34 0.198950 2 C py 33 0.188173 2 C px
619
Vector 16 Occ=2.000000D+00 E=-2.803527D-01 Symmetry=eu
620
MO Center= -1.0D-16, 8.2D-17, 1.8D-15, r^2= 2.5D+00
621
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
622
----- ------------ --------------- ----- ------------ ---------------
623
37 0.230896 2 C px 38 -0.218389 2 C py
624
33 0.198950 2 C px 34 -0.188173 2 C py
626
Vector 17 Occ=2.000000D+00 E=-2.787689D-01 Symmetry=a2u
627
MO Center= -1.0D-16, -5.8D-17, 1.9D-15, r^2= 5.4D+00
628
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
629
----- ------------ --------------- ----- ------------ ---------------
630
6 -0.342308 1 Si s 50 0.342308 3 Si s
631
18 -0.260071 1 Si pz 62 -0.260071 3 Si pz
632
35 0.232265 2 C pz 39 0.174456 2 C pz
633
31 0.161310 2 C pz 15 -0.155320 1 Si pz
636
Vector 18 Occ=0.000000D+00 E=-1.280261D-01 Symmetry=eg
637
MO Center= -7.4D-17, -2.7D-16, -7.4D-15, r^2= 5.6D+00
638
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
639
----- ------------ --------------- ----- ------------ ---------------
640
17 -0.321369 1 Si py 61 0.321369 3 Si py
641
20 -0.274835 1 Si py 64 0.274835 3 Si py
642
16 0.206448 1 Si px 60 -0.206448 3 Si px
643
19 0.176554 1 Si px 63 -0.176554 3 Si px
645
Vector 19 Occ=0.000000D+00 E=-1.280261D-01 Symmetry=eg
646
MO Center= -2.5D-16, -2.9D-17, 2.5D-15, r^2= 5.6D+00
647
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
648
----- ------------ --------------- ----- ------------ ---------------
649
16 0.321369 1 Si px 60 -0.321369 3 Si px
650
19 0.274835 1 Si px 63 -0.274835 3 Si px
651
17 0.206448 1 Si py 61 -0.206448 3 Si py
652
20 0.176554 1 Si py 64 -0.176554 3 Si py
654
Vector 20 Occ=0.000000D+00 E=-2.884092D-02 Symmetry=eu
655
MO Center= -8.7D-17, -8.3D-17, -5.3D-15, r^2= 5.7D+00
656
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
657
----- ------------ --------------- ----- ------------ ---------------
658
37 0.620144 2 C px 19 -0.419431 1 Si px
659
63 -0.419431 3 Si px 16 -0.279337 1 Si px
660
60 -0.279337 3 Si px 33 0.231905 2 C px
661
38 0.207369 2 C py 29 0.174178 2 C px
663
Vector 21 Occ=0.000000D+00 E=-2.884092D-02 Symmetry=eu
664
MO Center= -7.4D-16, 1.0D-15, 4.2D-15, r^2= 5.7D+00
665
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
666
----- ------------ --------------- ----- ------------ ---------------
667
38 0.620144 2 C py 20 -0.419431 1 Si py
668
64 -0.419431 3 Si py 17 -0.279337 1 Si py
669
61 -0.279337 3 Si py 34 0.231905 2 C py
670
37 -0.207369 2 C px 30 0.174178 2 C py
672
Vector 22 Occ=0.000000D+00 E= 3.311203D-02 Symmetry=a1g
673
MO Center= 2.5D-16, -8.7D-16, -3.4D-14, r^2= 8.2D+00
674
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
675
----- ------------ --------------- ----- ------------ ---------------
676
36 1.720665 2 C s 21 0.808432 1 Si pz
677
65 -0.808432 3 Si pz 6 -0.687788 1 Si s
678
50 -0.687788 3 Si s 18 0.255626 1 Si pz
679
62 -0.255626 3 Si pz 32 0.179482 2 C s
681
Vector 23 Occ=0.000000D+00 E= 7.200152D-02 Symmetry=a2u
682
MO Center= 7.9D-17, -4.0D-19, 3.2D-14, r^2= 1.2D+01
683
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
684
----- ------------ --------------- ----- ------------ ---------------
685
21 1.354562 1 Si pz 65 1.354562 3 Si pz
686
6 -1.279957 1 Si s 50 1.279957 3 Si s
689
Vector 24 Occ=0.000000D+00 E= 1.562482D-01 Symmetry=eu
690
MO Center= 2.6D-18, -1.6D-17, 5.4D-16, r^2= 8.3D+00
691
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
692
----- ------------ --------------- ----- ------------ ---------------
693
17 0.841498 1 Si py 61 0.841498 3 Si py
694
20 -0.831662 1 Si py 64 -0.831662 3 Si py
696
Vector 25 Occ=0.000000D+00 E= 1.562482D-01 Symmetry=eu
697
MO Center= 3.7D-15, 4.0D-16, -2.4D-14, r^2= 8.3D+00
698
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
699
----- ------------ --------------- ----- ------------ ---------------
700
16 0.841498 1 Si px 60 0.841498 3 Si px
701
19 -0.831662 1 Si px 63 -0.831662 3 Si px
703
Vector 26 Occ=0.000000D+00 E= 1.766057D-01 Symmetry=a2u
704
MO Center= 9.9D-17, -1.6D-17, -6.6D-17, r^2= 8.6D+00
705
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
706
----- ------------ --------------- ----- ------------ ---------------
707
39 2.251721 2 C pz 6 -2.172190 1 Si s
708
50 2.172190 3 Si s 18 1.488075 1 Si pz
709
62 1.488075 3 Si pz 5 0.562376 1 Si s
710
49 -0.562376 3 Si s 21 -0.190745 1 Si pz
713
Vector 27 Occ=0.000000D+00 E= 1.787743D-01 Symmetry=eg
714
MO Center= 1.0D-17, 4.2D-18, 2.4D-14, r^2= 1.0D+01
715
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
716
----- ------------ --------------- ----- ------------ ---------------
717
19 1.063109 1 Si px 63 -1.063109 3 Si px
718
16 -0.789876 1 Si px 60 0.789876 3 Si px
719
20 0.443274 1 Si py 64 -0.443274 3 Si py
720
17 -0.329347 1 Si py 61 0.329347 3 Si py
722
Vector 28 Occ=0.000000D+00 E= 1.787743D-01 Symmetry=eg
723
MO Center= -5.1D-17, 1.1D-18, 6.3D-16, r^2= 1.0D+01
724
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
725
----- ------------ --------------- ----- ------------ ---------------
726
20 1.063109 1 Si py 64 -1.063109 3 Si py
727
17 -0.789876 1 Si py 61 0.789876 3 Si py
728
19 -0.443274 1 Si px 63 0.443274 3 Si px
729
16 0.329347 1 Si px 60 -0.329347 3 Si px
731
Vector 29 Occ=0.000000D+00 E= 1.953998D-01 Symmetry=a1g
732
MO Center= -3.4D-15, -7.8D-16, 9.6D-15, r^2= 6.7D+00
733
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
734
----- ------------ --------------- ----- ------------ ---------------
735
5 1.469395 1 Si s 49 1.469395 3 Si s
736
6 -1.361599 1 Si s 50 -1.361599 3 Si s
737
4 -0.338160 1 Si s 48 -0.338160 3 Si s
738
36 0.321895 2 C s 18 0.151941 1 Si pz
741
Vector 30 Occ=0.000000D+00 E= 2.415022D-01 Symmetry=a1g
742
MO Center= -3.1D-16, 1.2D-16, -4.6D-15, r^2= 7.8D+00
743
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
744
----- ------------ --------------- ----- ------------ ---------------
745
18 -1.171689 1 Si pz 62 1.171689 3 Si pz
746
36 -0.927611 2 C s 21 0.689364 1 Si pz
747
65 -0.689364 3 Si pz 6 0.631688 1 Si s
748
50 0.631688 3 Si s 32 -0.193748 2 C s
750
Vector 31 Occ=0.000000D+00 E= 4.352982D-01 Symmetry=a2u
751
MO Center= -4.3D-17, -2.8D-17, -9.6D-15, r^2= 6.9D+00
752
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
753
----- ------------ --------------- ----- ------------ ---------------
754
6 -2.260885 1 Si s 50 2.260885 3 Si s
755
39 1.694370 2 C pz 21 1.177837 1 Si pz
756
65 1.177837 3 Si pz 5 1.004595 1 Si s
757
49 -1.004595 3 Si s 35 -0.570694 2 C pz
758
24 -0.297813 1 Si d 0 68 0.297813 3 Si d 0
760
Vector 32 Occ=0.000000D+00 E= 4.932100D-01 Symmetry=eu
761
MO Center= 1.3D-15, 2.4D-17, -2.3D-14, r^2= 3.0D+00
762
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
763
----- ------------ --------------- ----- ------------ ---------------
764
37 1.444361 2 C px 33 -0.973008 2 C px
765
19 -0.320239 1 Si px 63 -0.320239 3 Si px
768
Vector 33 Occ=0.000000D+00 E= 4.932100D-01 Symmetry=eu
769
MO Center= 1.3D-18, -7.7D-16, -1.7D-14, r^2= 3.0D+00
770
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
771
----- ------------ --------------- ----- ------------ ---------------
772
38 1.444361 2 C py 34 -0.973008 2 C py
773
20 -0.320239 1 Si py 64 -0.320239 3 Si py
776
Vector 34 Occ=0.000000D+00 E= 5.293974D-01 Symmetry=eg
777
MO Center= 1.7D-17, 1.2D-16, -4.0D-14, r^2= 4.0D+00
778
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
779
----- ------------ --------------- ----- ------------ ---------------
780
25 0.481929 1 Si d 1 69 0.481929 3 Si d 1
781
23 -0.426456 1 Si d -1 67 -0.426456 3 Si d -1
786
x = 0.00000000 y = 0.00000000 z = 0.00000000
788
moments of inertia (a.u.)
790
570.691143274242 0.000000000000 0.000000000000
791
0.000000000000 570.691143274242 0.000000000000
792
0.000000000000 0.000000000000 0.000000000000
794
Multipole analysis of the density
795
---------------------------------
797
L x y z total alpha beta nuclear
798
- - - - ----- ----- ---- -------
799
0 0 0 0 0.000000 -17.000000 -17.000000 34.000000
801
1 1 0 0 0.000000 0.000000 0.000000 0.000000
802
1 0 1 0 0.000000 0.000000 0.000000 0.000000
803
1 0 0 1 0.000000 0.000000 0.000000 0.000000
805
2 2 0 0 -22.570311 -11.285155 -11.285155 0.000000
806
2 1 1 0 0.000000 0.000000 0.000000 0.000000
807
2 1 0 1 0.000000 0.000000 0.000000 0.000000
808
2 0 2 0 -22.570311 -11.285155 -11.285155 0.000000
809
2 0 1 1 0.000000 0.000000 0.000000 0.000000
810
2 0 0 2 -23.261203 -154.421037 -154.421037 285.580870
813
Parallel integral file used 9 records with 0 large values
817
NWChem DFT Gradient Module
818
--------------------------
821
si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0
826
wavefunction = closed shell
833
atom coordinates gradient
835
1 si 0.000000 0.000000 3.193637 0.000000 0.000000 -0.000738
836
2 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
837
3 si 0.000000 0.000000 -3.193637 0.000000 0.000000 0.000738
839
----------------------------------------
840
| Time | 1-e(secs) | 2-e(secs) |
841
----------------------------------------
842
| CPU | 0.00 | 2.11 |
843
----------------------------------------
844
| WALL | 0.00 | 2.26 |
845
----------------------------------------
847
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
848
@ ---- ---------------- -------- -------- -------- -------- -------- --------
849
@ 0 -617.63712385 0.0D+00 0.00074 0.00035 0.00000 0.00000 3.7
857
si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0
860
Caching 1-el integrals
864
SCF calculation type: DFT
865
Wavefunction type: closed shell.
867
No. of electrons : 34
872
Use of symmetry is: on ; symmetry adaption is: on
873
Maximum number of iterations: 30
874
AO basis - number of functions: 70
876
Convergence on energy requested: 1.00D-08
877
Convergence on density requested: 1.00D-05
878
Convergence on gradient requested: 5.00D-04
882
Hartree-Fock (Exact) Exchange 0.200
883
Slater Exchange Functional 0.800 local
884
Becke 1988 Exchange Functional 0.720 non-local
885
Perdew 1986 Correlation Functional 0.810 non-local
886
VWN I RPA Correlation Functional 1.000 local
890
Grid used for XC integration: medium
891
Radial quadrature: Mura-Knowles
892
Angular quadrature: Lebedev.
893
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
894
--- ---------- --------- --------- ---------
898
Number of quadrature shells: 137
899
Spatial weights used: Erf1
901
Convergence Information
902
-----------------------
903
Convergence aids based upon iterative change in
904
total energy or number of iterations.
905
Levelshifting, if invoked, occurs when the
906
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
907
DIIS, if invoked, will attempt to extrapolate
908
using up to (NFOCK): 10 stored Fock matrices.
910
Damping( 0%) Levelshifting(0.5) DIIS
911
--------------- ------------------- ---------------
912
dE on: start ASAP start
913
dE off: 2 iters 30 iters 30 iters
916
Screening Tolerance Information
917
-------------------------------
918
Density screening/tol_rho: 1.00D-11
919
AO Gaussian exp screening on grid/accAOfunc: 18
920
CD Gaussian exp screening on grid/accCDfunc: 20
921
XC Gaussian exp screening on grid/accXCfunc: 20
922
Schwarz screening/accCoul: 1.00D-09
925
Loading old vectors from job with title :
927
si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0
930
Symmetry analysis of molecular orbitals - initial
931
-------------------------------------------------
933
Numbering of irreducible representations:
935
1 a1g 2 a1u 3 a2g 4 a2u 5 b1g
936
6 b1u 7 b2g 8 b2u 9 eg 10 eu
940
1 a2u 2 a1g 3 a1g 4 a2u 5 a1g
941
6 eg 7 eg 8 eu 9 eu 10 a2u
942
11 a1g 12 a1g 13 a2u 14 a1g 15 eu
943
16 eu 17 a2u 18 eg 19 eg 20 eu
944
21 eu 22 a1g 23 a2u 24 eu 25 eu
947
Time after variat. SCF: 3.4
948
Time prior to 1st pass: 3.4
950
Integral file = ./dft_si2cb3p86.aoints.0
951
Record size in doubles = 65536 No. of integs per rec = 43688
952
Max. records in memory = 9 Max. records in file = 38048
953
No. of bits per label = 8 No. of bits per value = 64
956
#quartets = 7.148D+04 #integrals = 3.944D+05 #direct = 0.0% #cached =100.0%
959
Grid_pts file = ./dft_si2cb3p86.gridpts.0
960
Record size in doubles = 12289 No. of grid_pts per rec = 3070
961
Max. records in memory = 30 Max. recs in file = 202914
964
Memory utilization after 1st SCF pass:
965
Heap Space remaining (MW): 12.14 12144909
966
Stack Space remaining (MW): 13.11 13106714
968
convergence iter energy DeltaE RMS-Dens Diis-err time
969
---------------- ----- ----------------- --------- --------- --------- ------
970
d= 0,ls=0.0,diis 1 -617.6371248915 -7.01D+02 1.68D-05 8.99D-07 3.8
971
d= 0,ls=0.0,diis 2 -617.6371246879 2.04D-07 1.42D-05 2.26D-06 3.9
972
d= 0,ls=0.0,diis 3 -617.6371250038 -3.16D-07 4.24D-06 1.12D-07 3.9
973
d= 0,ls=0.0,diis 4 -617.6371250220 -1.83D-08 5.57D-07 1.47D-09 4.0
974
d= 0,ls=0.0,diis 5 -617.6371250223 -2.09D-10 6.96D-08 6.32D-11 4.0
977
Total DFT energy = -617.637125022256
978
One electron energy = -1019.427311667744
979
Coulomb energy = 366.302730256782
980
Exchange energy = -45.493984276075
981
Correlation energy = -2.280710336870
982
Nuclear repulsion energy = 83.262151001651
984
Numeric. integr. density = 33.999994458650
986
Total iterative time = 0.7s
990
Occupations of the irreducible representations
991
----------------------------------------------
994
-------- -------- --------
1007
DFT Final Molecular Orbital Analysis
1008
------------------------------------
1010
Vector 7 Occ=2.000000D+00 E=-3.667148D+00 Symmetry=eg
1011
MO Center= -5.6D-32, 8.3D-33, 1.5D-16, r^2= 3.0D+00
1012
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1013
----- ------------ --------------- ----- ------------ ---------------
1014
10 -0.481024 1 Si px 54 0.481024 3 Si px
1015
7 -0.281059 1 Si px 51 0.281059 3 Si px
1017
Vector 8 Occ=2.000000D+00 E=-3.667147D+00 Symmetry=eu
1018
MO Center= -2.8D-20, 3.6D-20, -1.1D-08, r^2= 3.0D+00
1019
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1020
----- ------------ --------------- ----- ------------ ---------------
1021
11 0.387173 1 Si py 55 0.387173 3 Si py
1022
10 -0.296687 1 Si px 54 -0.296687 3 Si px
1023
8 0.226218 1 Si py 52 0.226218 3 Si py
1024
7 -0.173349 1 Si px 51 -0.173349 3 Si px
1026
Vector 9 Occ=2.000000D+00 E=-3.667147D+00 Symmetry=eu
1027
MO Center= -2.6D-20, -2.0D-20, -8.8D-09, r^2= 3.0D+00
1028
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1029
----- ------------ --------------- ----- ------------ ---------------
1030
10 0.387173 1 Si px 54 0.387173 3 Si px
1031
11 0.296687 1 Si py 55 0.296687 3 Si py
1032
7 0.226218 1 Si px 51 0.226218 3 Si px
1033
8 0.173349 1 Si py 52 0.173349 3 Si py
1035
Vector 10 Occ=2.000000D+00 E=-3.659569D+00 Symmetry=a2u
1036
MO Center= -5.7D-18, -3.4D-17, -1.3D-16, r^2= 3.0D+00
1037
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1038
----- ------------ --------------- ----- ------------ ---------------
1039
12 0.487286 1 Si pz 56 0.487286 3 Si pz
1040
9 0.285428 1 Si pz 53 0.285428 3 Si pz
1042
Vector 11 Occ=2.000000D+00 E=-3.659562D+00 Symmetry=a1g
1043
MO Center= 1.4D-31, -1.7D-31, -5.2D-16, r^2= 3.0D+00
1044
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1045
----- ------------ --------------- ----- ------------ ---------------
1046
12 -0.487332 1 Si pz 56 0.487332 3 Si pz
1047
9 -0.285429 1 Si pz 53 0.285429 3 Si pz
1049
Vector 12 Occ=2.000000D+00 E=-6.645244D-01 Symmetry=a1g
1050
MO Center= -1.3D-15, -7.5D-16, -8.0D-16, r^2= 1.3D+00
1051
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1052
----- ------------ --------------- ----- ------------ ---------------
1053
32 0.428426 2 C s 36 0.336112 2 C s
1054
5 0.239113 1 Si s 49 0.239113 3 Si s
1057
Vector 13 Occ=2.000000D+00 E=-5.108070D-01 Symmetry=a2u
1058
MO Center= -8.6D-17, -3.2D-17, -5.3D-16, r^2= 2.6D+00
1059
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1060
----- ------------ --------------- ----- ------------ ---------------
1061
5 -0.407867 1 Si s 49 0.407867 3 Si s
1062
35 -0.222144 2 C pz 6 -0.219294 1 Si s
1063
50 0.219294 3 Si s 4 0.216422 1 Si s
1064
48 -0.216422 3 Si s 31 -0.150635 2 C pz
1066
Vector 14 Occ=2.000000D+00 E=-3.459486D-01 Symmetry=a1g
1067
MO Center= 7.8D-33, -2.7D-32, 1.2D-15, r^2= 5.9D+00
1068
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1069
----- ------------ --------------- ----- ------------ ---------------
1070
6 0.429030 1 Si s 50 0.429030 3 Si s
1071
5 0.339966 1 Si s 49 0.339966 3 Si s
1072
36 -0.326501 2 C s 32 -0.221441 2 C s
1073
4 -0.187648 1 Si s 48 -0.187648 3 Si s
1074
18 0.159838 1 Si pz 62 -0.159838 3 Si pz
1076
Vector 15 Occ=2.000000D+00 E=-2.802668D-01 Symmetry=eu
1077
MO Center= -7.0D-17, 6.2D-16, 1.6D-16, r^2= 2.5D+00
1078
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1079
----- ------------ --------------- ----- ------------ ---------------
1080
38 0.315822 2 C py 34 0.272074 2 C py
1081
17 0.203668 1 Si py 61 0.203668 3 Si py
1084
Vector 16 Occ=2.000000D+00 E=-2.802668D-01 Symmetry=eu
1085
MO Center= 5.7D-16, -2.1D-16, -1.4D-15, r^2= 2.5D+00
1086
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1087
----- ------------ --------------- ----- ------------ ---------------
1088
37 0.315822 2 C px 33 0.272074 2 C px
1089
16 0.203668 1 Si px 60 0.203668 3 Si px
1092
Vector 17 Occ=2.000000D+00 E=-2.787837D-01 Symmetry=a2u
1093
MO Center= 7.1D-16, -2.3D-16, 1.4D-16, r^2= 5.4D+00
1094
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1095
----- ------------ --------------- ----- ------------ ---------------
1096
6 0.342235 1 Si s 50 -0.342235 3 Si s
1097
18 0.260054 1 Si pz 62 0.260054 3 Si pz
1098
35 -0.232316 2 C pz 39 -0.174603 2 C pz
1099
31 -0.161312 2 C pz 15 0.155294 1 Si pz
1102
Vector 18 Occ=0.000000D+00 E=-1.280578D-01 Symmetry=eg
1103
MO Center= -7.5D-16, -5.4D-16, -1.3D-15, r^2= 5.6D+00
1104
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1105
----- ------------ --------------- ----- ------------ ---------------
1106
16 0.354088 1 Si px 60 -0.354088 3 Si px
1107
19 0.302758 1 Si px 63 -0.302758 3 Si px
1109
Vector 19 Occ=0.000000D+00 E=-1.280578D-01 Symmetry=eg
1110
MO Center= -6.4D-16, 5.9D-16, -8.4D-15, r^2= 5.6D+00
1111
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1112
----- ------------ --------------- ----- ------------ ---------------
1113
17 -0.354088 1 Si py 61 0.354088 3 Si py
1114
20 -0.302758 1 Si py 64 0.302758 3 Si py
1116
Vector 20 Occ=0.000000D+00 E=-2.889099D-02 Symmetry=eu
1117
MO Center= 1.1D-16, -7.6D-16, 7.8D-15, r^2= 5.7D+00
1118
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1119
----- ------------ --------------- ----- ------------ ---------------
1120
38 0.639224 2 C py 20 -0.432206 1 Si py
1121
64 -0.432206 3 Si py 17 -0.288016 1 Si py
1122
61 -0.288016 3 Si py 34 0.239137 2 C py
1125
Vector 21 Occ=0.000000D+00 E=-2.889099D-02 Symmetry=eu
1126
MO Center= -2.0D-16, -1.2D-16, -2.6D-15, r^2= 5.7D+00
1127
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1128
----- ------------ --------------- ----- ------------ ---------------
1129
37 0.639224 2 C px 19 -0.432206 1 Si px
1130
63 -0.432206 3 Si px 16 -0.288016 1 Si px
1131
60 -0.288016 3 Si px 33 0.239137 2 C px
1134
Vector 22 Occ=0.000000D+00 E= 3.306550D-02 Symmetry=a1g
1135
MO Center= 1.4D-15, 1.8D-15, 7.5D-15, r^2= 8.2D+00
1136
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1137
----- ------------ --------------- ----- ------------ ---------------
1138
36 1.719855 2 C s 21 0.808235 1 Si pz
1139
65 -0.808235 3 Si pz 6 -0.687105 1 Si s
1140
50 -0.687105 3 Si s 18 0.255666 1 Si pz
1141
62 -0.255666 3 Si pz 32 0.179578 2 C s
1143
Vector 23 Occ=0.000000D+00 E= 7.197153D-02 Symmetry=a2u
1144
MO Center= 6.3D-16, -1.7D-16, -3.9D-15, r^2= 1.2D+01
1145
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1146
----- ------------ --------------- ----- ------------ ---------------
1147
21 1.354047 1 Si pz 65 1.354047 3 Si pz
1148
6 -1.278956 1 Si s 50 1.278956 3 Si s
1151
Vector 24 Occ=0.000000D+00 E= 1.562182D-01 Symmetry=eu
1152
MO Center= -9.2D-16, 8.6D-15, 5.5D-15, r^2= 8.3D+00
1153
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1154
----- ------------ --------------- ----- ------------ ---------------
1155
17 0.848789 1 Si py 61 0.848789 3 Si py
1156
20 -0.839232 1 Si py 64 -0.839232 3 Si py
1158
Vector 25 Occ=0.000000D+00 E= 1.562182D-01 Symmetry=eu
1159
MO Center= 3.8D-15, 1.7D-16, 4.5D-14, r^2= 8.3D+00
1160
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1161
----- ------------ --------------- ----- ------------ ---------------
1162
16 0.848789 1 Si px 60 0.848789 3 Si px
1163
19 -0.839232 1 Si px 63 -0.839232 3 Si px
1165
Vector 26 Occ=0.000000D+00 E= 1.766055D-01 Symmetry=a2u
1166
MO Center= -4.5D-16, -1.1D-18, -6.2D-16, r^2= 8.6D+00
1167
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1168
----- ------------ --------------- ----- ------------ ---------------
1169
39 2.249233 2 C pz 6 -2.170352 1 Si s
1170
50 2.170352 3 Si s 18 1.487226 1 Si pz
1171
62 1.487226 3 Si pz 5 0.563353 1 Si s
1172
49 -0.563353 3 Si s 21 -0.191419 1 Si pz
1173
65 -0.191419 3 Si pz
1175
Vector 27 Occ=0.000000D+00 E= 1.787780D-01 Symmetry=eg
1176
MO Center= 7.6D-18, 9.0D-18, -2.2D-14, r^2= 1.0D+01
1177
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1178
----- ------------ --------------- ----- ------------ ---------------
1179
20 -0.881421 1 Si py 64 0.881421 3 Si py
1180
19 -0.741276 1 Si px 63 0.741276 3 Si px
1181
17 0.654976 1 Si py 61 -0.654976 3 Si py
1182
16 0.550835 1 Si px 60 -0.550835 3 Si px
1184
Vector 28 Occ=0.000000D+00 E= 1.787780D-01 Symmetry=eg
1185
MO Center= -1.0D-16, -8.8D-17, -2.8D-14, r^2= 1.0D+01
1186
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1187
----- ------------ --------------- ----- ------------ ---------------
1188
19 -0.881421 1 Si px 63 0.881421 3 Si px
1189
20 0.741276 1 Si py 64 -0.741276 3 Si py
1190
16 0.654976 1 Si px 60 -0.654976 3 Si px
1191
17 -0.550835 1 Si py 61 0.550835 3 Si py
1193
Vector 29 Occ=0.000000D+00 E= 1.953650D-01 Symmetry=a1g
1194
MO Center= -3.6D-15, -1.0D-14, 3.0D-15, r^2= 6.7D+00
1195
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1196
----- ------------ --------------- ----- ------------ ---------------
1197
5 1.469401 1 Si s 49 1.469401 3 Si s
1198
6 -1.360239 1 Si s 50 -1.360239 3 Si s
1199
4 -0.338221 1 Si s 48 -0.338221 3 Si s
1202
Vector 30 Occ=0.000000D+00 E= 2.413273D-01 Symmetry=a1g
1203
MO Center= -2.0D-17, 7.2D-17, 2.1D-15, r^2= 7.8D+00
1204
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1205
----- ------------ --------------- ----- ------------ ---------------
1206
18 1.171337 1 Si pz 62 -1.171337 3 Si pz
1207
36 0.925762 2 C s 21 -0.689862 1 Si pz
1208
65 0.689862 3 Si pz 6 -0.634304 1 Si s
1209
50 -0.634304 3 Si s 32 0.193770 2 C s
1211
Vector 31 Occ=0.000000D+00 E= 4.351691D-01 Symmetry=a2u
1212
MO Center= 2.2D-16, -7.6D-17, -2.4D-14, r^2= 6.9D+00
1213
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1214
----- ------------ --------------- ----- ------------ ---------------
1215
6 -2.258223 1 Si s 50 2.258223 3 Si s
1216
39 1.689859 2 C pz 21 1.177331 1 Si pz
1217
65 1.177331 3 Si pz 5 1.005988 1 Si s
1218
49 -1.005988 3 Si s 35 -0.570531 2 C pz
1219
24 -0.297560 1 Si d 0 68 0.297560 3 Si d 0
1221
Vector 32 Occ=0.000000D+00 E= 4.931487D-01 Symmetry=eu
1222
MO Center= -2.7D-16, 5.3D-16, -1.9D-14, r^2= 3.0D+00
1223
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1224
----- ------------ --------------- ----- ------------ ---------------
1225
38 1.258233 2 C py 34 -0.847948 2 C py
1226
37 -0.709384 2 C px 33 0.478068 2 C px
1227
20 -0.278903 1 Si py 64 -0.278903 3 Si py
1228
30 -0.228064 2 C py 19 0.157244 1 Si px
1231
Vector 33 Occ=0.000000D+00 E= 4.931487D-01 Symmetry=eu
1232
MO Center= 8.3D-17, 4.7D-17, -4.6D-16, r^2= 3.0D+00
1233
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1234
----- ------------ --------------- ----- ------------ ---------------
1235
37 1.258233 2 C px 33 -0.847948 2 C px
1236
38 0.709384 2 C py 34 -0.478068 2 C py
1237
19 -0.278903 1 Si px 63 -0.278903 3 Si px
1238
29 -0.228064 2 C px 20 -0.157244 1 Si py
1239
64 -0.157244 3 Si py
1241
Vector 34 Occ=0.000000D+00 E= 5.293572D-01 Symmetry=eg
1242
MO Center= 3.3D-17, 3.5D-16, -4.5D-14, r^2= 4.0D+00
1243
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1244
----- ------------ --------------- ----- ------------ ---------------
1245
23 0.621023 1 Si d -1 67 0.621023 3 Si d -1
1246
20 -0.191020 1 Si py 64 0.191020 3 Si py
1247
41 -0.177079 2 C d -1 25 -0.168716 1 Si d 1
1248
69 -0.168716 3 Si d 1 17 0.163934 1 Si py
1249
61 -0.163934 3 Si py
1254
x = 0.00000000 y = 0.00000000 z = 0.00000000
1256
moments of inertia (a.u.)
1258
571.081474996110 0.000000000000 0.000000000000
1259
0.000000000000 571.081474996110 0.000000000000
1260
0.000000000000 0.000000000000 0.000000000000
1262
Multipole analysis of the density
1263
---------------------------------
1265
L x y z total alpha beta nuclear
1266
- - - - ----- ----- ---- -------
1267
0 0 0 0 0.000000 -17.000000 -17.000000 34.000000
1269
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1270
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1271
1 0 0 1 0.000000 0.000000 0.000000 0.000000
1273
2 2 0 0 -22.572982 -11.286491 -11.286491 0.000000
1274
2 1 1 0 0.000000 0.000000 0.000000 0.000000
1275
2 1 0 1 0.000000 0.000000 0.000000 0.000000
1276
2 0 2 0 -22.572982 -11.286491 -11.286491 0.000000
1277
2 0 1 1 0.000000 0.000000 0.000000 0.000000
1278
2 0 0 2 -23.255205 -154.515701 -154.515701 285.776197
1281
------------------------------------------------------------
1282
EAF file 0: "./dft_si2cb3p86.aoints.0" size=524288 bytes
1283
------------------------------------------------------------
1284
write read awrite aread wait
1285
----- ---- ------ ----- ----
1287
data(b): 5.24e+05 2.10e+06 0.00e+00 0.00e+00
1288
time(s): 4.62e-04 4.48e-04 0.00e+00 0.00e+00 0.00e+00
1289
rate(mb/s): 1.13e+03 4.68e+03
1290
------------------------------------------------------------
1293
Parallel integral file used 10 records with 0 large values
1296
step= 1.00 grad=-1.6D-06 hess= 4.4D-07 energy= -617.637125 mode=accept
1297
new step= 1.00 predicted energy= -617.637125
1304
Geometry "geometry" -> "geometry"
1305
---------------------------------
1307
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
1309
No. Tag Charge X Y Z
1310
---- ---------------- ---------- -------------- -------------- --------------
1311
1 si 14.0000 0.00000000 0.00000000 1.69057785
1312
2 c 6.0000 0.00000000 0.00000000 0.00000000
1313
3 si 14.0000 0.00000000 0.00000000 -1.69057785
1322
Effective nuclear repulsion energy (a.u.) 83.2621510017
1324
Nuclear Dipole moment (a.u.)
1325
----------------------------
1327
---------------- ---------------- ----------------
1328
0.0000000000 0.0000000000 0.0000000000
1330
Symmetry information
1331
--------------------
1336
No. of unique centers 2
1338
Symmetry unique atoms
1347
si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0
1351
The DFT is already converged
1353
Total DFT energy = -617.637125022256
1357
NWChem DFT Gradient Module
1358
--------------------------
1361
si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0
1366
wavefunction = closed shell
1371
DFT ENERGY GRADIENTS
1373
atom coordinates gradient
1375
1 si 0.000000 0.000000 3.194729 0.000000 0.000000 -0.000335
1376
2 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1377
3 si 0.000000 0.000000 -3.194729 0.000000 0.000000 0.000335
1379
----------------------------------------
1380
| Time | 1-e(secs) | 2-e(secs) |
1381
----------------------------------------
1382
| CPU | 0.00 | 2.37 |
1383
----------------------------------------
1384
| WALL | 0.00 | 2.42 |
1385
----------------------------------------
1387
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
1388
---- ---------------- -------- -------- -------- -------- -------- --------
1389
@ 1 -617.63712502 -1.2D-06 0.00034 0.00016 0.00051 0.00109 7.1
1397
si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0
1400
Caching 1-el integrals
1404
SCF calculation type: DFT
1405
Wavefunction type: closed shell.
1407
No. of electrons : 34
1408
Alpha electrons : 17
1411
Spin multiplicity: 1
1412
Use of symmetry is: on ; symmetry adaption is: on
1413
Maximum number of iterations: 30
1414
AO basis - number of functions: 70
1415
number of shells: 32
1416
Convergence on energy requested: 1.00D-08
1417
Convergence on density requested: 1.00D-05
1418
Convergence on gradient requested: 5.00D-04
1422
Hartree-Fock (Exact) Exchange 0.200
1423
Slater Exchange Functional 0.800 local
1424
Becke 1988 Exchange Functional 0.720 non-local
1425
Perdew 1986 Correlation Functional 0.810 non-local
1426
VWN I RPA Correlation Functional 1.000 local
1430
Grid used for XC integration: medium
1431
Radial quadrature: Mura-Knowles
1432
Angular quadrature: Lebedev.
1433
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1434
--- ---------- --------- --------- ---------
1438
Number of quadrature shells: 137
1439
Spatial weights used: Erf1
1441
Convergence Information
1442
-----------------------
1443
Convergence aids based upon iterative change in
1444
total energy or number of iterations.
1445
Levelshifting, if invoked, occurs when the
1446
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1447
DIIS, if invoked, will attempt to extrapolate
1448
using up to (NFOCK): 10 stored Fock matrices.
1450
Damping( 0%) Levelshifting(0.5) DIIS
1451
--------------- ------------------- ---------------
1452
dE on: start ASAP start
1453
dE off: 2 iters 30 iters 30 iters
1456
Screening Tolerance Information
1457
-------------------------------
1458
Density screening/tol_rho: 1.00D-11
1459
AO Gaussian exp screening on grid/accAOfunc: 18
1460
CD Gaussian exp screening on grid/accCDfunc: 20
1461
XC Gaussian exp screening on grid/accXCfunc: 20
1462
Schwarz screening/accCoul: 1.00D-09
1465
Loading old vectors from job with title :
1467
si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0
1470
Symmetry analysis of molecular orbitals - initial
1471
-------------------------------------------------
1473
Numbering of irreducible representations:
1475
1 a1g 2 a1u 3 a2g 4 a2u 5 b1g
1476
6 b1u 7 b2g 8 b2u 9 eg 10 eu
1480
1 a2u 2 a1g 3 a1g 4 a2u 5 a1g
1481
6 eg 7 eg 8 eu 9 eu 10 a2u
1482
11 a1g 12 a1g 13 a2u 14 a1g 15 eu
1483
16 eu 17 a2u 18 eg 19 eg 20 eu
1484
21 eu 22 a1g 23 a2u 24 eu 25 eu
1487
Time after variat. SCF: 6.6
1488
Time prior to 1st pass: 6.6
1490
Integral file = ./dft_si2cb3p86.aoints.0
1491
Record size in doubles = 65536 No. of integs per rec = 43688
1492
Max. records in memory = 9 Max. records in file = 38048
1493
No. of bits per label = 8 No. of bits per value = 64
1496
#quartets = 7.148D+04 #integrals = 3.943D+05 #direct = 0.0% #cached =100.0%
1499
Grid_pts file = ./dft_si2cb3p86.gridpts.0
1500
Record size in doubles = 12289 No. of grid_pts per rec = 3070
1501
Max. records in memory = 30 Max. recs in file = 202914
1504
Memory utilization after 1st SCF pass:
1505
Heap Space remaining (MW): 12.14 12144909
1506
Stack Space remaining (MW): 13.11 13106714
1508
convergence iter energy DeltaE RMS-Dens Diis-err time
1509
---------------- ----- ----------------- --------- --------- --------- ------
1510
d= 0,ls=0.0,diis 1 -617.6371252371 -7.01D+02 1.40D-05 6.23D-07 7.1
1511
d= 0,ls=0.0,diis 2 -617.6371250946 1.42D-07 1.18D-05 1.58D-06 7.1
1512
d= 0,ls=0.0,diis 3 -617.6371253148 -2.20D-07 3.52D-06 7.74D-08 7.2
1513
d= 0,ls=0.0,diis 4 -617.6371253273 -1.26D-08 4.64D-07 1.02D-09 7.3
1514
d= 0,ls=0.0,diis 5 -617.6371253275 -1.44D-10 5.79D-08 4.37D-11 7.4
1517
Total DFT energy = -617.637125327482
1518
One electron energy = -1019.379267310500
1519
Coulomb energy = 366.277885148649
1520
Exchange energy = -45.493529334711
1521
Correlation energy = -2.280677206122
1522
Nuclear repulsion energy = 83.238463375202
1524
Numeric. integr. density = 33.999994454904
1526
Total iterative time = 0.8s
1530
Occupations of the irreducible representations
1531
----------------------------------------------
1534
-------- -------- --------
1547
DFT Final Molecular Orbital Analysis
1548
------------------------------------
1550
Vector 7 Occ=2.000000D+00 E=-3.667200D+00 Symmetry=eg
1551
MO Center= -2.5D-18, -1.9D-17, 6.0D-09, r^2= 3.0D+00
1552
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1553
----- ------------ --------------- ----- ------------ ---------------
1554
11 0.487763 1 Si py 55 -0.487763 3 Si py
1555
8 0.284997 1 Si py 52 -0.284997 3 Si py
1557
Vector 8 Occ=2.000000D+00 E=-3.667200D+00 Symmetry=eu
1558
MO Center= -9.6D-20, 3.7D-20, 8.6D-09, r^2= 3.0D+00
1559
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1560
----- ------------ --------------- ----- ------------ ---------------
1561
10 0.454896 1 Si px 54 0.454896 3 Si px
1562
7 0.265788 1 Si px 51 0.265788 3 Si px
1563
11 -0.176057 1 Si py 55 -0.176057 3 Si py
1565
Vector 9 Occ=2.000000D+00 E=-3.667200D+00 Symmetry=eu
1566
MO Center= -7.4D-18, -1.5D-17, -1.7D-09, r^2= 3.0D+00
1567
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1568
----- ------------ --------------- ----- ------------ ---------------
1569
11 0.454896 1 Si py 55 0.454896 3 Si py
1570
8 0.265788 1 Si py 52 0.265788 3 Si py
1571
10 0.176057 1 Si px 54 0.176057 3 Si px
1573
Vector 10 Occ=2.000000D+00 E=-3.659622D+00 Symmetry=a2u
1574
MO Center= 5.0D-17, -8.1D-18, -3.5D-11, r^2= 3.0D+00
1575
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1576
----- ------------ --------------- ----- ------------ ---------------
1577
12 0.487287 1 Si pz 56 0.487287 3 Si pz
1578
9 0.285429 1 Si pz 53 0.285429 3 Si pz
1580
Vector 11 Occ=2.000000D+00 E=-3.659614D+00 Symmetry=a1g
1581
MO Center= 1.8D-17, 1.7D-17, 3.5D-11, r^2= 3.0D+00
1582
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1583
----- ------------ --------------- ----- ------------ ---------------
1584
12 0.487333 1 Si pz 56 -0.487333 3 Si pz
1585
9 0.285430 1 Si pz 53 -0.285430 3 Si pz
1587
Vector 12 Occ=2.000000D+00 E=-6.644320D-01 Symmetry=a1g
1588
MO Center= 2.1D-16, -1.3D-15, -8.0D-16, r^2= 1.3D+00
1589
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1590
----- ------------ --------------- ----- ------------ ---------------
1591
32 0.428438 2 C s 36 0.336170 2 C s
1592
5 0.239110 1 Si s 49 0.239110 3 Si s
1595
Vector 13 Occ=2.000000D+00 E=-5.107691D-01 Symmetry=a2u
1596
MO Center= -9.2D-18, 8.0D-18, 1.2D-15, r^2= 2.6D+00
1597
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1598
----- ------------ --------------- ----- ------------ ---------------
1599
5 0.407874 1 Si s 49 -0.407874 3 Si s
1600
35 0.222077 2 C pz 6 0.219340 1 Si s
1601
50 -0.219340 3 Si s 4 -0.216422 1 Si s
1602
48 0.216422 3 Si s 31 0.150562 2 C pz
1604
Vector 14 Occ=2.000000D+00 E=-3.460034D-01 Symmetry=a1g
1605
MO Center= 1.2D-15, 4.1D-15, 1.8D-14, r^2= 5.9D+00
1606
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1607
----- ------------ --------------- ----- ------------ ---------------
1608
6 0.428951 1 Si s 50 0.428951 3 Si s
1609
5 0.340044 1 Si s 49 0.340044 3 Si s
1610
36 -0.326506 2 C s 32 -0.221494 2 C s
1611
4 -0.187680 1 Si s 48 -0.187680 3 Si s
1612
18 0.159794 1 Si pz 62 -0.159794 3 Si pz
1614
Vector 15 Occ=2.000000D+00 E=-2.801954D-01 Symmetry=eu
1615
MO Center= -2.0D-15, -7.7D-16, -3.5D-15, r^2= 2.5D+00
1616
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1617
----- ------------ --------------- ----- ------------ ---------------
1618
37 0.302843 2 C px 33 0.260852 2 C px
1619
16 0.195343 1 Si px 60 0.195343 3 Si px
1622
Vector 16 Occ=2.000000D+00 E=-2.801954D-01 Symmetry=eu
1623
MO Center= 3.0D-16, -1.7D-15, 3.9D-15, r^2= 2.5D+00
1624
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1625
----- ------------ --------------- ----- ------------ ---------------
1626
38 0.302843 2 C py 34 0.260852 2 C py
1627
17 0.195343 1 Si py 61 0.195343 3 Si py
1630
Vector 17 Occ=2.000000D+00 E=-2.787962D-01 Symmetry=a2u
1631
MO Center= -8.3D-16, 3.8D-16, -1.7D-14, r^2= 5.4D+00
1632
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1633
----- ------------ --------------- ----- ------------ ---------------
1634
6 -0.342173 1 Si s 50 0.342173 3 Si s
1635
18 -0.260040 1 Si pz 62 -0.260040 3 Si pz
1636
35 0.232359 2 C pz 39 0.174726 2 C pz
1637
31 0.161314 2 C pz 15 -0.155272 1 Si pz
1638
59 -0.155272 3 Si pz
1640
Vector 18 Occ=0.000000D+00 E=-1.280843D-01 Symmetry=eg
1641
MO Center= -9.7D-17, -1.6D-16, -2.0D-15, r^2= 5.6D+00
1642
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1643
----- ------------ --------------- ----- ------------ ---------------
1644
17 -0.370282 1 Si py 61 0.370282 3 Si py
1645
20 -0.316554 1 Si py 64 0.316554 3 Si py
1647
Vector 19 Occ=0.000000D+00 E=-1.280843D-01 Symmetry=eg
1648
MO Center= 1.8D-15, -5.8D-16, 3.2D-15, r^2= 5.6D+00
1649
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1650
----- ------------ --------------- ----- ------------ ---------------
1651
16 -0.370282 1 Si px 60 0.370282 3 Si px
1652
19 -0.316554 1 Si px 63 0.316554 3 Si px
1654
Vector 20 Occ=0.000000D+00 E=-2.893274D-02 Symmetry=eu
1655
MO Center= -2.4D-16, -1.5D-16, -1.6D-15, r^2= 5.7D+00
1656
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1657
----- ------------ --------------- ----- ------------ ---------------
1658
37 0.555283 2 C px 19 -0.375357 1 Si px
1659
63 -0.375357 3 Si px 38 0.344811 2 C py
1660
16 -0.250255 1 Si px 60 -0.250255 3 Si px
1661
20 -0.233083 1 Si py 64 -0.233083 3 Si py
1662
33 0.207805 2 C px 17 -0.155399 1 Si py
1664
Vector 21 Occ=0.000000D+00 E=-2.893274D-02 Symmetry=eu
1665
MO Center= -2.7D-17, 4.1D-17, -2.6D-15, r^2= 5.7D+00
1666
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1667
----- ------------ --------------- ----- ------------ ---------------
1668
38 0.555283 2 C py 20 -0.375357 1 Si py
1669
64 -0.375357 3 Si py 37 -0.344811 2 C px
1670
17 -0.250255 1 Si py 61 -0.250255 3 Si py
1671
19 0.233083 1 Si px 63 0.233083 3 Si px
1672
34 0.207805 2 C py 16 0.155399 1 Si px
1674
Vector 22 Occ=0.000000D+00 E= 3.302658D-02 Symmetry=a1g
1675
MO Center= 3.5D-16, -7.3D-16, -1.0D-16, r^2= 8.2D+00
1676
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1677
----- ------------ --------------- ----- ------------ ---------------
1678
36 1.719180 2 C s 21 0.808070 1 Si pz
1679
65 -0.808070 3 Si pz 6 -0.686537 1 Si s
1680
50 -0.686537 3 Si s 18 0.255699 1 Si pz
1681
62 -0.255699 3 Si pz 32 0.179659 2 C s
1683
Vector 23 Occ=0.000000D+00 E= 7.194651D-02 Symmetry=a2u
1684
MO Center= -7.8D-16, 2.5D-16, -2.6D-15, r^2= 1.2D+01
1685
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1686
----- ------------ --------------- ----- ------------ ---------------
1687
21 1.353618 1 Si pz 65 1.353618 3 Si pz
1688
6 -1.278124 1 Si s 50 1.278124 3 Si s
1691
Vector 24 Occ=0.000000D+00 E= 1.561932D-01 Symmetry=eu
1692
MO Center= 4.3D-17, 1.7D-17, 1.1D-16, r^2= 8.3D+00
1693
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1694
----- ------------ --------------- ----- ------------ ---------------
1695
16 0.790665 1 Si px 60 0.790665 3 Si px
1696
19 -0.782046 1 Si px 63 -0.782046 3 Si px
1697
17 0.315838 1 Si py 61 0.315838 3 Si py
1698
20 -0.312395 1 Si py 64 -0.312395 3 Si py
1700
Vector 25 Occ=0.000000D+00 E= 1.561932D-01 Symmetry=eu
1701
MO Center= 1.1D-16, -2.0D-16, 3.9D-15, r^2= 8.3D+00
1702
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1703
----- ------------ --------------- ----- ------------ ---------------
1704
17 0.790665 1 Si py 61 0.790665 3 Si py
1705
20 -0.782046 1 Si py 64 -0.782046 3 Si py
1706
16 -0.315838 1 Si px 60 -0.315838 3 Si px
1707
19 0.312395 1 Si px 63 0.312395 3 Si px
1709
Vector 26 Occ=0.000000D+00 E= 1.766053D-01 Symmetry=a2u
1710
MO Center= 1.7D-15, 1.0D-15, -2.9D-14, r^2= 8.7D+00
1711
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1712
----- ------------ --------------- ----- ------------ ---------------
1713
39 2.247163 2 C pz 6 -2.168823 1 Si s
1714
50 2.168823 3 Si s 18 1.486520 1 Si pz
1715
62 1.486520 3 Si pz 5 0.564166 1 Si s
1716
49 -0.564166 3 Si s 21 -0.191980 1 Si pz
1717
65 -0.191980 3 Si pz
1719
Vector 27 Occ=0.000000D+00 E= 1.787809D-01 Symmetry=eg
1720
MO Center= 2.5D-16, -9.3D-16, -9.3D-15, r^2= 1.0D+01
1721
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1722
----- ------------ --------------- ----- ------------ ---------------
1723
20 -1.113409 1 Si py 64 1.113409 3 Si py
1724
17 0.827460 1 Si py 61 -0.827460 3 Si py
1725
19 0.294046 1 Si px 63 -0.294046 3 Si px
1726
16 -0.218528 1 Si px 60 0.218528 3 Si px
1728
Vector 28 Occ=0.000000D+00 E= 1.787809D-01 Symmetry=eg
1729
MO Center= -2.1D-15, -5.8D-16, 6.2D-15, r^2= 1.0D+01
1730
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1731
----- ------------ --------------- ----- ------------ ---------------
1732
19 1.113409 1 Si px 63 -1.113409 3 Si px
1733
16 -0.827460 1 Si px 60 0.827460 3 Si px
1734
20 0.294046 1 Si py 64 -0.294046 3 Si py
1735
17 -0.218528 1 Si py 61 0.218528 3 Si py
1737
Vector 29 Occ=0.000000D+00 E= 1.953356D-01 Symmetry=a1g
1738
MO Center= -2.5D-16, 5.8D-16, 2.8D-14, r^2= 6.7D+00
1739
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1740
----- ------------ --------------- ----- ------------ ---------------
1741
5 1.469396 1 Si s 49 1.469396 3 Si s
1742
6 -1.359097 1 Si s 50 -1.359097 3 Si s
1743
4 -0.338271 1 Si s 48 -0.338271 3 Si s
1746
Vector 30 Occ=0.000000D+00 E= 2.411821D-01 Symmetry=a1g
1747
MO Center= -1.6D-16, -6.4D-17, 8.3D-16, r^2= 7.8D+00
1748
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1749
----- ------------ --------------- ----- ------------ ---------------
1750
18 -1.171039 1 Si pz 62 1.171039 3 Si pz
1751
36 -0.924223 2 C s 21 0.690272 1 Si pz
1752
65 -0.690272 3 Si pz 6 0.636492 1 Si s
1753
50 0.636492 3 Si s 32 -0.193788 2 C s
1755
Vector 31 Occ=0.000000D+00 E= 4.350614D-01 Symmetry=a2u
1756
MO Center= -2.2D-16, 1.8D-16, -3.8D-15, r^2= 6.9D+00
1757
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1758
----- ------------ --------------- ----- ------------ ---------------
1759
6 -2.256011 1 Si s 50 2.256011 3 Si s
1760
39 1.686112 2 C pz 21 1.176911 1 Si pz
1761
65 1.176911 3 Si pz 5 1.007143 1 Si s
1762
49 -1.007143 3 Si s 35 -0.570394 2 C pz
1763
24 -0.297349 1 Si d 0 68 0.297349 3 Si d 0
1765
Vector 32 Occ=0.000000D+00 E= 4.930976D-01 Symmetry=eu
1766
MO Center= -1.1D-16, -2.3D-16, -2.1D-14, r^2= 3.0D+00
1767
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1768
----- ------------ --------------- ----- ------------ ---------------
1769
38 1.377539 2 C py 34 -0.928648 2 C py
1770
37 -0.432197 2 C px 20 -0.305287 1 Si py
1771
64 -0.305287 3 Si py 33 0.291359 2 C px
1774
Vector 33 Occ=0.000000D+00 E= 4.930976D-01 Symmetry=eu
1775
MO Center= 2.6D-17, -2.9D-17, -1.8D-14, r^2= 3.0D+00
1776
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1777
----- ------------ --------------- ----- ------------ ---------------
1778
37 1.377539 2 C px 33 -0.928648 2 C px
1779
38 0.432197 2 C py 19 -0.305287 1 Si px
1780
63 -0.305287 3 Si px 34 -0.291359 2 C py
1783
Vector 34 Occ=0.000000D+00 E= 5.293237D-01 Symmetry=eg
1784
MO Center= 1.1D-16, 1.3D-16, -4.3D-14, r^2= 4.0D+00
1785
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1786
----- ------------ --------------- ----- ------------ ---------------
1787
23 0.548208 1 Si d -1 67 0.548208 3 Si d -1
1788
25 -0.337069 1 Si d 1 69 -0.337069 3 Si d 1
1789
20 -0.168460 1 Si py 64 0.168460 3 Si py
1790
41 -0.156374 2 C d -1
1795
x = 0.00000000 y = 0.00000000 z = 0.00000000
1797
moments of inertia (a.u.)
1799
571.406552824539 0.000000000000 0.000000000000
1800
0.000000000000 571.406552824539 0.000000000000
1801
0.000000000000 0.000000000000 0.000000000000
1803
Multipole analysis of the density
1804
---------------------------------
1806
L x y z total alpha beta nuclear
1807
- - - - ----- ----- ---- -------
1808
0 0 0 0 0.000000 -17.000000 -17.000000 34.000000
1810
1 1 0 0 0.000000 0.000000 0.000000 0.000000
1811
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1812
1 0 0 1 0.000000 0.000000 0.000000 0.000000
1814
2 2 0 0 -22.575208 -11.287604 -11.287604 0.000000
1815
2 1 1 0 0.000000 0.000000 0.000000 0.000000
1816
2 1 0 1 0.000000 0.000000 0.000000 0.000000
1817
2 0 2 0 -22.575208 -11.287604 -11.287604 0.000000
1818
2 0 1 1 0.000000 0.000000 0.000000 0.000000
1819
2 0 0 2 -23.250217 -154.594543 -154.594543 285.938870
1822
------------------------------------------------------------
1823
EAF file 0: "./dft_si2cb3p86.aoints.0" size=524288 bytes
1824
------------------------------------------------------------
1825
write read awrite aread wait
1826
----- ---- ------ ----- ----
1828
data(b): 5.24e+05 2.10e+06 0.00e+00 0.00e+00
1829
time(s): 5.40e-04 4.84e-04 0.00e+00 0.00e+00 0.00e+00
1830
rate(mb/s): 9.71e+02 4.33e+03
1831
------------------------------------------------------------
1834
Parallel integral file used 10 records with 0 large values
1837
step= 1.00 grad=-6.1D-07 hess= 3.0D-07 energy= -617.637125 mode=accept
1838
new step= 1.00 predicted energy= -617.637125
1845
Geometry "geometry" -> "geometry"
1846
---------------------------------
1848
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
1850
No. Tag Charge X Y Z
1851
---- ---------------- ---------- -------------- -------------- --------------
1852
1 si 14.0000 0.00000000 0.00000000 1.69105895
1853
2 c 6.0000 0.00000000 0.00000000 0.00000000
1854
3 si 14.0000 0.00000000 0.00000000 -1.69105895
1863
Effective nuclear repulsion energy (a.u.) 83.2384633752
1865
Nuclear Dipole moment (a.u.)
1866
----------------------------
1868
---------------- ---------------- ----------------
1869
0.0000000000 0.0000000000 0.0000000000
1871
Symmetry information
1872
--------------------
1877
No. of unique centers 2
1879
Symmetry unique atoms
1888
si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0
1892
The DFT is already converged
1894
Total DFT energy = -617.637125327482
1898
NWChem DFT Gradient Module
1899
--------------------------
1902
si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0
1907
wavefunction = closed shell
1912
DFT ENERGY GRADIENTS
1914
atom coordinates gradient
1916
1 si 0.000000 0.000000 3.195638 0.000000 0.000000 -0.000001
1917
2 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1918
3 si 0.000000 0.000000 -3.195638 0.000000 0.000000 0.000001
1920
----------------------------------------
1921
| Time | 1-e(secs) | 2-e(secs) |
1922
----------------------------------------
1923
| CPU | 0.00 | 2.45 |
1924
----------------------------------------
1925
| WALL | 0.00 | 2.47 |
1926
----------------------------------------
1928
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
1929
---- ---------------- -------- -------- -------- -------- -------- --------
1930
@ 2 -617.63712533 -3.1D-07 0.00000 0.00000 0.00043 0.00091 10.6
1938
si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0
1941
Caching 1-el integrals
1945
SCF calculation type: DFT
1946
Wavefunction type: closed shell.
1948
No. of electrons : 34
1949
Alpha electrons : 17
1952
Spin multiplicity: 1
1953
Use of symmetry is: on ; symmetry adaption is: on
1954
Maximum number of iterations: 30
1955
AO basis - number of functions: 70
1956
number of shells: 32
1957
Convergence on energy requested: 1.00D-08
1958
Convergence on density requested: 1.00D-05
1959
Convergence on gradient requested: 5.00D-04
1963
Hartree-Fock (Exact) Exchange 0.200
1964
Slater Exchange Functional 0.800 local
1965
Becke 1988 Exchange Functional 0.720 non-local
1966
Perdew 1986 Correlation Functional 0.810 non-local
1967
VWN I RPA Correlation Functional 1.000 local
1971
Grid used for XC integration: medium
1972
Radial quadrature: Mura-Knowles
1973
Angular quadrature: Lebedev.
1974
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
1975
--- ---------- --------- --------- ---------
1979
Number of quadrature shells: 137
1980
Spatial weights used: Erf1
1982
Convergence Information
1983
-----------------------
1984
Convergence aids based upon iterative change in
1985
total energy or number of iterations.
1986
Levelshifting, if invoked, occurs when the
1987
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
1988
DIIS, if invoked, will attempt to extrapolate
1989
using up to (NFOCK): 10 stored Fock matrices.
1991
Damping( 0%) Levelshifting(0.5) DIIS
1992
--------------- ------------------- ---------------
1993
dE on: start ASAP start
1994
dE off: 2 iters 30 iters 30 iters
1997
Screening Tolerance Information
1998
-------------------------------
1999
Density screening/tol_rho: 1.00D-11
2000
AO Gaussian exp screening on grid/accAOfunc: 18
2001
CD Gaussian exp screening on grid/accCDfunc: 20
2002
XC Gaussian exp screening on grid/accXCfunc: 20
2003
Schwarz screening/accCoul: 1.00D-09
2006
Loading old vectors from job with title :
2008
si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0
2011
Symmetry analysis of molecular orbitals - initial
2012
-------------------------------------------------
2014
Numbering of irreducible representations:
2016
1 a1g 2 a1u 3 a2g 4 a2u 5 b1g
2017
6 b1u 7 b2g 8 b2u 9 eg 10 eu
2021
1 a2u 2 a1g 3 a1g 4 a2u 5 a1g
2022
6 eg 7 eg 8 eu 9 eu 10 a2u
2023
11 a1g 12 a1g 13 a2u 14 a1g 15 eu
2024
16 eu 17 a2u 18 eg 19 eg 20 eu
2025
21 eu 22 a1g 23 a2u 24 eu 25 eu
2028
Time after variat. SCF: 10.0
2029
Time prior to 1st pass: 10.0
2031
Integral file = ./dft_si2cb3p86.aoints.0
2032
Record size in doubles = 65536 No. of integs per rec = 43688
2033
Max. records in memory = 9 Max. records in file = 38048
2034
No. of bits per label = 8 No. of bits per value = 64
2037
#quartets = 7.148D+04 #integrals = 3.943D+05 #direct = 0.0% #cached =100.0%
2040
Grid_pts file = ./dft_si2cb3p86.gridpts.0
2041
Record size in doubles = 12289 No. of grid_pts per rec = 3070
2042
Max. records in memory = 30 Max. recs in file = 202914
2045
Memory utilization after 1st SCF pass:
2046
Heap Space remaining (MW): 12.14 12144909
2047
Stack Space remaining (MW): 13.11 13106714
2049
convergence iter energy DeltaE RMS-Dens Diis-err time
2050
---------------- ----- ----------------- --------- --------- --------- ------
2051
d= 0,ls=0.0,diis 1 -617.6371253288 -7.01D+02 3.73D-08 3.74D-12 10.5
2052
d= 0,ls=0.0,diis 2 -617.6371253275 1.34D-09 2.81D-08 7.78D-12 10.6
2055
Total DFT energy = -617.637125327476
2056
One electron energy = -1019.379156747615
2057
Coulomb energy = 366.277837789678
2058
Exchange energy = -45.493529843916
2059
Correlation energy = -2.280677152962
2060
Nuclear repulsion energy = 83.238400627338
2062
Numeric. integr. density = 33.999994454897
2064
Total iterative time = 0.5s
2068
Occupations of the irreducible representations
2069
----------------------------------------------
2072
-------- -------- --------
2085
DFT Final Molecular Orbital Analysis
2086
------------------------------------
2088
Vector 7 Occ=2.000000D+00 E=-3.667201D+00 Symmetry=eg
2089
MO Center= -1.4D-16, 4.2D-17, 1.3D-16, r^2= 3.0D+00
2090
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2091
----- ------------ --------------- ----- ------------ ---------------
2092
10 0.467846 1 Si px 54 -0.467846 3 Si px
2093
7 0.273359 1 Si px 51 -0.273359 3 Si px
2095
Vector 8 Occ=2.000000D+00 E=-3.667200D+00 Symmetry=eu
2096
MO Center= -4.8D-18, -1.3D-17, 2.9D-16, r^2= 3.0D+00
2097
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2098
----- ------------ --------------- ----- ------------ ---------------
2099
11 0.465425 1 Si py 55 0.465425 3 Si py
2100
8 0.271940 1 Si py 52 0.271940 3 Si py
2102
Vector 9 Occ=2.000000D+00 E=-3.667200D+00 Symmetry=eu
2103
MO Center= 2.5D-17, -7.1D-18, 5.3D-16, r^2= 3.0D+00
2104
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2105
----- ------------ --------------- ----- ------------ ---------------
2106
10 0.465425 1 Si px 54 0.465425 3 Si px
2107
7 0.271940 1 Si px 51 0.271940 3 Si px
2109
Vector 10 Occ=2.000000D+00 E=-3.659622D+00 Symmetry=a2u
2110
MO Center= -3.8D-31, -1.3D-31, -1.2D-16, r^2= 3.0D+00
2111
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2112
----- ------------ --------------- ----- ------------ ---------------
2113
12 0.487287 1 Si pz 56 0.487287 3 Si pz
2114
9 0.285429 1 Si pz 53 0.285429 3 Si pz
2116
Vector 11 Occ=2.000000D+00 E=-3.659615D+00 Symmetry=a1g
2117
MO Center= 1.2D-17, 2.9D-17, 4.6D-17, r^2= 3.0D+00
2118
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2119
----- ------------ --------------- ----- ------------ ---------------
2120
12 0.487333 1 Si pz 56 -0.487333 3 Si pz
2121
9 0.285430 1 Si pz 53 -0.285430 3 Si pz
2123
Vector 12 Occ=2.000000D+00 E=-6.644319D-01 Symmetry=a1g
2124
MO Center= 7.0D-16, -9.8D-17, -1.2D-16, r^2= 1.3D+00
2125
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2126
----- ------------ --------------- ----- ------------ ---------------
2127
32 0.428438 2 C s 36 0.336170 2 C s
2128
5 0.239110 1 Si s 49 0.239110 3 Si s
2131
Vector 13 Occ=2.000000D+00 E=-5.107691D-01 Symmetry=a2u
2132
MO Center= -1.8D-31, 2.7D-31, 3.5D-16, r^2= 2.6D+00
2133
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2134
----- ------------ --------------- ----- ------------ ---------------
2135
5 0.407873 1 Si s 49 -0.407873 3 Si s
2136
35 0.222077 2 C pz 6 0.219340 1 Si s
2137
50 -0.219340 3 Si s 4 -0.216422 1 Si s
2138
48 0.216422 3 Si s 31 0.150561 2 C pz
2140
Vector 14 Occ=2.000000D+00 E=-3.460036D-01 Symmetry=a1g
2141
MO Center= -8.3D-16, 7.0D-16, -8.6D-16, r^2= 5.9D+00
2142
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2143
----- ------------ --------------- ----- ------------ ---------------
2144
6 0.428951 1 Si s 50 0.428951 3 Si s
2145
5 0.340045 1 Si s 49 0.340045 3 Si s
2146
36 -0.326506 2 C s 32 -0.221494 2 C s
2147
4 -0.187680 1 Si s 48 -0.187680 3 Si s
2148
18 0.159794 1 Si pz 62 -0.159794 3 Si pz
2150
Vector 15 Occ=2.000000D+00 E=-2.801953D-01 Symmetry=eu
2151
MO Center= 3.3D-16, -7.6D-16, -4.6D-16, r^2= 2.5D+00
2152
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2153
----- ------------ --------------- ----- ------------ ---------------
2154
38 0.280714 2 C py 34 0.241791 2 C py
2155
17 0.181070 1 Si py 61 0.181070 3 Si py
2158
Vector 16 Occ=2.000000D+00 E=-2.801953D-01 Symmetry=eu
2159
MO Center= 6.1D-17, 3.3D-17, 9.8D-17, r^2= 2.5D+00
2160
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2161
----- ------------ --------------- ----- ------------ ---------------
2162
37 0.280714 2 C px 33 0.241791 2 C px
2163
16 0.181070 1 Si px 60 0.181070 3 Si px
2166
Vector 17 Occ=2.000000D+00 E=-2.787963D-01 Symmetry=a2u
2167
MO Center= -8.7D-17, -5.4D-17, 2.1D-15, r^2= 5.4D+00
2168
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2169
----- ------------ --------------- ----- ------------ ---------------
2170
6 -0.342173 1 Si s 50 0.342173 3 Si s
2171
18 -0.260040 1 Si pz 62 -0.260040 3 Si pz
2172
35 0.232359 2 C pz 39 0.174727 2 C pz
2173
31 0.161314 2 C pz 15 -0.155272 1 Si pz
2174
59 -0.155272 3 Si pz
2176
Vector 18 Occ=0.000000D+00 E=-1.280844D-01 Symmetry=eg
2177
MO Center= 5.8D-16, -3.9D-17, 5.0D-15, r^2= 5.6D+00
2178
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2179
----- ------------ --------------- ----- ------------ ---------------
2180
16 0.381485 1 Si px 60 -0.381485 3 Si px
2181
19 0.326131 1 Si px 63 -0.326131 3 Si px
2182
13 0.151887 1 Si px 57 -0.151887 3 Si px
2184
Vector 19 Occ=0.000000D+00 E=-1.280844D-01 Symmetry=eg
2185
MO Center= -2.7D-16, -1.1D-16, 2.2D-15, r^2= 5.6D+00
2186
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2187
----- ------------ --------------- ----- ------------ ---------------
2188
17 0.381485 1 Si py 61 -0.381485 3 Si py
2189
20 0.326131 1 Si py 64 -0.326131 3 Si py
2190
14 0.151887 1 Si py 58 -0.151887 3 Si py
2192
Vector 20 Occ=0.000000D+00 E=-2.893294D-02 Symmetry=eu
2193
MO Center= 8.0D-16, 6.5D-16, -1.3D-14, r^2= 5.7D+00
2194
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2195
----- ------------ --------------- ----- ------------ ---------------
2196
37 0.533337 2 C px 38 0.377869 2 C py
2197
19 -0.360522 1 Si px 63 -0.360522 3 Si px
2198
20 -0.255430 1 Si py 64 -0.255430 3 Si py
2199
16 -0.240365 1 Si px 60 -0.240365 3 Si px
2200
33 0.199592 2 C px 17 -0.170299 1 Si py
2202
Vector 21 Occ=0.000000D+00 E=-2.893294D-02 Symmetry=eu
2203
MO Center= 8.5D-16, -1.2D-15, 6.2D-16, r^2= 5.7D+00
2204
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2205
----- ------------ --------------- ----- ------------ ---------------
2206
38 0.533337 2 C py 37 -0.377869 2 C px
2207
20 -0.360522 1 Si py 64 -0.360522 3 Si py
2208
19 0.255430 1 Si px 63 0.255430 3 Si px
2209
17 -0.240365 1 Si py 61 -0.240365 3 Si py
2210
34 0.199592 2 C py 16 0.170299 1 Si px
2212
Vector 22 Occ=0.000000D+00 E= 3.302641D-02 Symmetry=a1g
2213
MO Center= -1.8D-15, 4.5D-16, -2.3D-14, r^2= 8.2D+00
2214
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2215
----- ------------ --------------- ----- ------------ ---------------
2216
36 1.719178 2 C s 21 0.808070 1 Si pz
2217
65 -0.808070 3 Si pz 6 -0.686535 1 Si s
2218
50 -0.686535 3 Si s 18 0.255700 1 Si pz
2219
62 -0.255700 3 Si pz 32 0.179659 2 C s
2221
Vector 23 Occ=0.000000D+00 E= 7.194640D-02 Symmetry=a2u
2222
MO Center= -2.0D-16, -1.9D-17, 3.4D-14, r^2= 1.2D+01
2223
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2224
----- ------------ --------------- ----- ------------ ---------------
2225
21 1.353617 1 Si pz 65 1.353617 3 Si pz
2226
6 -1.278122 1 Si s 50 1.278122 3 Si s
2229
Vector 24 Occ=0.000000D+00 E= 1.561931D-01 Symmetry=eu
2230
MO Center= 2.1D-16, 2.2D-16, -1.5D-14, r^2= 8.3D+00
2231
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2232
----- ------------ --------------- ----- ------------ ---------------
2233
17 0.744882 1 Si py 61 0.744882 3 Si py
2234
20 -0.736762 1 Si py 64 -0.736762 3 Si py
2235
16 0.412378 1 Si px 60 0.412378 3 Si px
2236
19 -0.407883 1 Si px 63 -0.407883 3 Si px
2238
Vector 25 Occ=0.000000D+00 E= 1.561931D-01 Symmetry=eu
2239
MO Center= 1.4D-15, -7.4D-16, 3.2D-16, r^2= 8.3D+00
2240
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2241
----- ------------ --------------- ----- ------------ ---------------
2242
16 0.744882 1 Si px 60 0.744882 3 Si px
2243
19 -0.736762 1 Si px 63 -0.736762 3 Si px
2244
17 -0.412378 1 Si py 61 -0.412378 3 Si py
2245
20 0.407883 1 Si py 64 0.407883 3 Si py
2247
Vector 26 Occ=0.000000D+00 E= 1.766052D-01 Symmetry=a2u
2248
MO Center= 1.1D-15, 1.6D-15, -5.1D-13, r^2= 8.7D+00
2249
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2250
----- ------------ --------------- ----- ------------ ---------------
2251
39 2.247157 2 C pz 6 -2.168819 1 Si s
2252
50 2.168819 3 Si s 18 1.486518 1 Si pz
2253
62 1.486518 3 Si pz 5 0.564168 1 Si s
2254
49 -0.564168 3 Si s 21 -0.191982 1 Si pz
2255
65 -0.191982 3 Si pz
2257
Vector 27 Occ=0.000000D+00 E= 1.787809D-01 Symmetry=eg
2258
MO Center= -1.5D-15, -7.7D-17, 9.5D-15, r^2= 1.0D+01
2259
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2260
----- ------------ --------------- ----- ------------ ---------------
2261
19 1.148792 1 Si px 63 -1.148792 3 Si px
2262
16 -0.853756 1 Si px 60 0.853756 3 Si px
2264
Vector 28 Occ=0.000000D+00 E= 1.787809D-01 Symmetry=eg
2265
MO Center= 5.1D-17, -1.3D-15, 6.0D-15, r^2= 1.0D+01
2266
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2267
----- ------------ --------------- ----- ------------ ---------------
2268
20 1.148792 1 Si py 64 -1.148792 3 Si py
2269
17 -0.853756 1 Si py 61 0.853756 3 Si py
2271
Vector 29 Occ=0.000000D+00 E= 1.953354D-01 Symmetry=a1g
2272
MO Center= -1.6D-15, 3.7D-16, 4.7D-13, r^2= 6.7D+00
2273
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2274
----- ------------ --------------- ----- ------------ ---------------
2275
5 1.469396 1 Si s 49 1.469396 3 Si s
2276
6 -1.359094 1 Si s 50 -1.359094 3 Si s
2277
4 -0.338271 1 Si s 48 -0.338271 3 Si s
2280
Vector 30 Occ=0.000000D+00 E= 2.411816D-01 Symmetry=a1g
2281
MO Center= -2.5D-16, -2.6D-17, 1.7D-14, r^2= 7.8D+00
2282
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2283
----- ------------ --------------- ----- ------------ ---------------
2284
18 1.171038 1 Si pz 62 -1.171038 3 Si pz
2285
36 0.924219 2 C s 21 -0.690273 1 Si pz
2286
65 0.690273 3 Si pz 6 -0.636498 1 Si s
2287
50 -0.636498 3 Si s 32 0.193788 2 C s
2289
Vector 31 Occ=0.000000D+00 E= 4.350610D-01 Symmetry=a2u
2290
MO Center= 1.1D-17, 1.4D-17, 6.9D-15, r^2= 6.9D+00
2291
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2292
----- ------------ --------------- ----- ------------ ---------------
2293
6 -2.256006 1 Si s 50 2.256006 3 Si s
2294
39 1.686102 2 C pz 21 1.176910 1 Si pz
2295
65 1.176910 3 Si pz 5 1.007146 1 Si s
2296
49 -1.007146 3 Si s 35 -0.570394 2 C pz
2297
24 -0.297348 1 Si d 0 68 0.297348 3 Si d 0
2299
Vector 32 Occ=0.000000D+00 E= 4.930973D-01 Symmetry=eu
2300
MO Center= -2.1D-16, 7.8D-18, -2.6D-14, r^2= 3.0D+00
2301
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2302
----- ------------ --------------- ----- ------------ ---------------
2303
37 1.437292 2 C px 33 -0.968930 2 C px
2304
19 -0.318529 1 Si px 63 -0.318529 3 Si px
2307
Vector 33 Occ=0.000000D+00 E= 4.930973D-01 Symmetry=eu
2308
MO Center= 2.1D-16, -5.4D-16, -1.9D-14, r^2= 3.0D+00
2309
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2310
----- ------------ --------------- ----- ------------ ---------------
2311
38 1.437292 2 C py 34 -0.968930 2 C py
2312
20 -0.318529 1 Si py 64 -0.318529 3 Si py
2315
Vector 34 Occ=0.000000D+00 E= 5.293236D-01 Symmetry=eg
2316
MO Center= -8.8D-17, -1.4D-16, -4.1D-14, r^2= 4.0D+00
2317
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2318
----- ------------ --------------- ----- ------------ ---------------
2319
23 0.553671 1 Si d -1 67 0.553671 3 Si d -1
2320
25 -0.328018 1 Si d 1 69 -0.328018 3 Si d 1
2321
20 -0.170138 1 Si py 64 0.170138 3 Si py
2322
41 -0.157933 2 C d -1
2327
x = 0.00000000 y = 0.00000000 z = 0.00000000
2329
moments of inertia (a.u.)
2331
571.407414315243 0.000000000000 0.000000000000
2332
0.000000000000 571.407414315243 0.000000000000
2333
0.000000000000 0.000000000000 0.000000000000
2335
Multipole analysis of the density
2336
---------------------------------
2338
L x y z total alpha beta nuclear
2339
- - - - ----- ----- ---- -------
2340
0 0 0 0 0.000000 -17.000000 -17.000000 34.000000
2342
1 1 0 0 0.000000 0.000000 0.000000 0.000000
2343
1 0 1 0 0.000000 0.000000 0.000000 0.000000
2344
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2346
2 2 0 0 -22.575212 -11.287606 -11.287606 0.000000
2347
2 1 1 0 0.000000 0.000000 0.000000 0.000000
2348
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2349
2 0 2 0 -22.575212 -11.287606 -11.287606 0.000000
2350
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2351
2 0 0 2 -23.250190 -154.594745 -154.594745 285.939301
2354
------------------------------------------------------------
2355
EAF file 0: "./dft_si2cb3p86.aoints.0" size=524288 bytes
2356
------------------------------------------------------------
2357
write read awrite aread wait
2358
----- ---- ------ ----- ----
2360
data(b): 5.24e+05 5.24e+05 0.00e+00 0.00e+00
2361
time(s): 4.64e-04 1.22e-04 0.00e+00 0.00e+00 0.00e+00
2362
rate(mb/s): 1.13e+03 4.30e+03
2363
------------------------------------------------------------
2366
Parallel integral file used 10 records with 0 large values
2369
step= 1.00 grad=-4.3D-12 hess= 1.0D-11 energy= -617.637125 mode=accept
2370
new step= 1.00 predicted energy= -617.637125
2377
Geometry "geometry" -> "geometry"
2378
---------------------------------
2380
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
2382
No. Tag Charge X Y Z
2383
---- ---------------- ---------- -------------- -------------- --------------
2384
1 si 14.0000 0.00000000 0.00000000 1.69106022
2385
2 c 6.0000 0.00000000 0.00000000 0.00000000
2386
3 si 14.0000 0.00000000 0.00000000 -1.69106022
2395
Effective nuclear repulsion energy (a.u.) 83.2384006273
2397
Nuclear Dipole moment (a.u.)
2398
----------------------------
2400
---------------- ---------------- ----------------
2401
0.0000000000 0.0000000000 0.0000000000
2403
Symmetry information
2404
--------------------
2409
No. of unique centers 2
2411
Symmetry unique atoms
2420
si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0
2424
The DFT is already converged
2426
Total DFT energy = -617.637125327476
2430
NWChem DFT Gradient Module
2431
--------------------------
2434
si2c with b3p86 cfr http://dx.doi.org/10.1016/0009-2614(96)00480-0
2439
wavefunction = closed shell
2444
DFT ENERGY GRADIENTS
2446
atom coordinates gradient
2448
1 si 0.000000 0.000000 3.195640 0.000000 0.000000 0.000000
2449
2 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2450
3 si 0.000000 0.000000 -3.195640 0.000000 0.000000 0.000000
2452
----------------------------------------
2453
| Time | 1-e(secs) | 2-e(secs) |
2454
----------------------------------------
2455
| CPU | 0.00 | 2.23 |
2456
----------------------------------------
2457
| WALL | 0.00 | 2.35 |
2458
----------------------------------------
2460
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
2461
---- ---------------- -------- -------- -------- -------- -------- --------
2462
@ 3 -617.63712533 5.9D-12 0.00000 0.00000 0.00000 0.00000 13.7
2466
----------------------
2467
Optimization converged
2468
----------------------
2471
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
2472
---- ---------------- -------- -------- -------- -------- -------- --------
2473
@ 3 -617.63712533 5.9D-12 0.00000 0.00000 0.00000 0.00000 13.7
2478
Geometry "geometry" -> "geometry"
2479
---------------------------------
2481
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
2483
No. Tag Charge X Y Z
2484
---- ---------------- ---------- -------------- -------------- --------------
2485
1 si 14.0000 0.00000000 0.00000000 1.69106022
2486
2 c 6.0000 0.00000000 0.00000000 0.00000000
2487
3 si 14.0000 0.00000000 0.00000000 -1.69106022
2496
Effective nuclear repulsion energy (a.u.) 83.2384006273
2498
Nuclear Dipole moment (a.u.)
2499
----------------------------
2501
---------------- ---------------- ----------------
2502
0.0000000000 0.0000000000 0.0000000000
2504
Symmetry information
2505
--------------------
2510
No. of unique centers 2
2512
Symmetry unique atoms
2516
==============================================================================
2517
internuclear distances
2518
------------------------------------------------------------------------------
2519
center one | center two | atomic units | angstroms
2520
------------------------------------------------------------------------------
2521
2 c | 1 si | 3.19564 | 1.69106
2522
3 si | 2 c | 3.19564 | 1.69106
2523
------------------------------------------------------------------------------
2524
number of included internuclear distances: 2
2525
==============================================================================
2529
==============================================================================
2531
------------------------------------------------------------------------------
2532
center 1 | center 2 | center 3 | degrees
2533
------------------------------------------------------------------------------
2534
1 si | 2 c | 3 si | 180.00
2535
------------------------------------------------------------------------------
2536
number of included internuclear angles: 1
2537
==============================================================================
2542
Task times cpu: 12.9s wall: 13.7s
2549
Summary of allocated global arrays
2550
-----------------------------------
2551
No active global arrays
2555
GA Statistics for process 0
2556
------------------------------
2558
create destroy get put acc scatter gather read&inc
2559
calls: 692 692 3.23e+05 2.83e+04 9693 0 0 2536
2560
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
2561
bytes total: 1.26e+08 3.09e+07 4.31e+07 0.00e+00 0.00e+00 2.03e+04
2562
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
2563
Max memory consumed for GA by this process: 1528800 bytes
2565
MA_summarize_allocated_blocks: starting scan ...
2566
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
2567
MA usage statistics:
2569
allocation statistics:
2572
current number of blocks 0 0
2573
maximum number of blocks 25 52
2574
current total bytes 0 0
2575
maximum total bytes 7698336 24352352
2576
maximum total K-bytes 7699 24353
2577
maximum total M-bytes 8 25
2582
Please cite the following reference when publishing
2583
results obtained with NWChem:
2585
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
2586
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
2587
E. Apra, T.L. Windus, W.A. de Jong
2588
"NWChem: a comprehensive and scalable open-source
2589
solution for large scale molecular simulations"
2590
Comput. Phys. Commun. 181, 1477 (2010)
2591
doi:10.1016/j.cpc.2010.04.018
2593
AUTHORS & CONTRIBUTORS
2594
----------------------
2595
E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
2596
M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
2597
J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler,
2598
Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann,
2599
J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
2600
M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
2601
E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
2602
R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
2603
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
2604
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
2605
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
2606
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
2607
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
2609
Total times cpu: 12.9s wall: 13.8s