1
argument 1 = cho_cs_analytic_trans.nw
5
============================== echo of input deck ==============================
8
start cho_cs_analytic_trans
9
title cho_cs_analytic_trans
11
memory total 800 stack 400 heap 50 global 350 mb
13
geometry noautoz units angstrom nocenter
15
C 10.00000000 20.00000000 30.00000000
16
O 11.18337200 20.00000000 30.00000000
17
H 9.36848179 20.94387462 30.00000000
33
set dft:job_grid_acc 1d-20
41
convergence energy 1e-8 diis 80 ncyds 80 damp 0
45
================================================================================
52
Northwest Computational Chemistry Package (NWChem) 6.1.1
53
--------------------------------------------------------
56
Environmental Molecular Sciences Laboratory
57
Pacific Northwest National Laboratory
60
Copyright (c) 1994-2012
61
Pacific Northwest National Laboratory
62
Battelle Memorial Institute
64
NWChem is an open-source computational chemistry package
65
distributed under the terms of the
66
Educational Community License (ECL) 2.0
67
A copy of the license is included with this distribution
68
in the LICENSE.TXT file
73
This software and its documentation were developed at the
74
EMSL at Pacific Northwest National Laboratory, a multiprogram
75
national laboratory, operated for the U.S. Department of Energy
76
by Battelle under Contract Number DE-AC05-76RL01830. Support
77
for this work was provided by the Department of Energy Office
78
of Biological and Environmental Research, Office of Basic
79
Energy Sciences, and the Office of Advanced Scientific Computing.
86
program = ../../../bin/LINUX64/nwchem
87
date = Fri Jan 4 10:21:13 2013
89
compiled = Fri_Jan_04_10:08:08_2013
90
source = /home/niri/nwchem/nwchem-dev
91
nwchem branch = Development
92
nwchem revision = 23287
94
input = cho_cs_analytic_trans.nw
95
prefix = cho_cs_analytic_trans.
96
data base = ./cho_cs_analytic_trans.db
106
heap = 6553601 doubles = 50.0 Mbytes
107
stack = 52428801 doubles = 400.0 Mbytes
108
global = 45875200 doubles = 350.0 Mbytes (distinct from heap & stack)
109
total = 104857602 doubles = 800.0 Mbytes
114
Directory information
115
---------------------
127
cho_cs_analytic_trans
128
---------------------
130
Scaling coordinates for geometry "geometry" by 1.889725989
131
(inverse scale = 0.529177249)
133
Turning off AUTOSYM since
134
SYMMETRY directive was detected!
138
Geometry "geometry" -> ""
139
-------------------------
141
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
144
---- ---------------- ---------- -------------- -------------- --------------
145
1 C 6.0000 10.00000000 20.00000000 30.00000000
146
2 O 8.0000 11.18337200 20.00000000 30.00000000
147
3 H 1.0000 9.36848179 20.94387462 30.00000000
157
Effective nuclear repulsion energy (a.u.) 26.3297764084
159
Nuclear Dipole moment (a.u.)
160
----------------------------
162
---------------- ---------------- ----------------
163
300.1554924938 568.7014609734 850.3766948610
170
C 10.00000000 20.00000000 30.00000000
171
O 11.18337200 20.00000000 30.00000000
172
H 9.36848179 20.94387462 30.00000000
174
==============================================================================
175
internuclear distances
176
------------------------------------------------------------------------------
177
center one | center two | atomic units | angstroms
178
------------------------------------------------------------------------------
179
2 O | 1 C | 2.23625 | 1.18337
180
3 H | 1 C | 2.14608 | 1.13566
181
------------------------------------------------------------------------------
182
number of included internuclear distances: 2
183
==============================================================================
187
==============================================================================
189
------------------------------------------------------------------------------
190
center 1 | center 2 | center 3 | degrees
191
------------------------------------------------------------------------------
192
2 O | 1 C | 3 H | 123.79
193
------------------------------------------------------------------------------
194
number of included internuclear angles: 1
195
==============================================================================
199
library name resolved from: environment
200
library file name is: </home/niri/nwchem/nwchem-dev/src/basis/libraries/>
204
Summary of "ao basis" -> "" (cartesian)
205
------------------------------------------------------------------------------
206
Tag Description Shells Functions and Types
207
---------------- ------------------------------ ------ ---------------------
208
* 6-311G** on all atoms
211
perdew86 is a nonlocal functional; adding perdew81 local functional.
212
NWChem Property Module
213
----------------------
216
cho_cs_analytic_trans
218
itol2e modified to match energy
219
convergence criterion.
225
cho_cs_analytic_trans
228
Basis "ao basis" -> "ao basis" (cartesian)
232
Exponent Coefficients
233
-------------- ---------------------------------------------------------
234
1 S 4.56324000E+03 0.001967
235
1 S 6.82024000E+02 0.015231
236
1 S 1.54973000E+02 0.076127
237
1 S 4.44553000E+01 0.260801
238
1 S 1.30290000E+01 0.616462
239
1 S 1.82773000E+00 0.221006
241
2 S 2.09642000E+01 0.114660
242
2 S 4.80331000E+00 0.919999
243
2 S 1.45933000E+00 -0.003031
245
3 P 2.09642000E+01 0.040249
246
3 P 4.80331000E+00 0.237594
247
3 P 1.45933000E+00 0.815854
249
4 S 4.83456000E-01 1.000000
251
5 P 4.83456000E-01 1.000000
253
6 S 1.45585000E-01 1.000000
255
7 P 1.45585000E-01 1.000000
257
8 D 6.26000000E-01 1.000000
261
Exponent Coefficients
262
-------------- ---------------------------------------------------------
263
1 S 8.58850000E+03 0.001895
264
1 S 1.29723000E+03 0.014386
265
1 S 2.99296000E+02 0.070732
266
1 S 8.73771000E+01 0.240001
267
1 S 2.56789000E+01 0.594797
268
1 S 3.74004000E+00 0.280802
270
2 S 4.21175000E+01 0.113889
271
2 S 9.62837000E+00 0.920811
272
2 S 2.85332000E+00 -0.003274
274
3 P 4.21175000E+01 0.036511
275
3 P 9.62837000E+00 0.237153
276
3 P 2.85332000E+00 0.819702
278
4 S 9.05661000E-01 1.000000
280
5 P 9.05661000E-01 1.000000
282
6 S 2.55611000E-01 1.000000
284
7 P 2.55611000E-01 1.000000
286
8 D 1.29200000E+00 1.000000
290
Exponent Coefficients
291
-------------- ---------------------------------------------------------
292
1 S 3.38650000E+01 0.025494
293
1 S 5.09479000E+00 0.190373
294
1 S 1.15879000E+00 0.852161
296
2 S 3.25840000E-01 1.000000
298
3 S 1.02741000E-01 1.000000
300
4 P 7.50000000E-01 1.000000
304
Summary of "ao basis" -> "ao basis" (cartesian)
305
------------------------------------------------------------------------------
306
Tag Description Shells Functions and Types
307
---------------- ------------------------------ ------ ---------------------
308
C 6-311G** 8 19 4s3p1d
309
O 6-311G** 8 19 4s3p1d
314
int_init: setting std/high accuracies to 1.0D-32 1.0D-64
315
int_init: cando_txs set to always be F
316
Caching 1-el integrals
320
SCF calculation type: DFT
321
Wavefunction type: spin polarized.
323
No. of electrons : 15
328
Use of symmetry is: off; symmetry adaption is: off
329
Maximum number of iterations: 30
330
This is a Direct SCF calculation.
331
AO basis - number of functions: 44
333
Convergence on energy requested: 1.00D-08
334
Convergence on density requested: 1.00D-05
335
Convergence on gradient requested: 5.00D-04
339
Becke 1988 Exchange Functional 1.000
340
Perdew 1981 Correlation Functional 1.000 local
341
Perdew 1986 Correlation Functional 1.000 non-local
345
Grid used for XC integration: xfine
346
Radial quadrature: Mura-Knowles
347
Angular quadrature: Lebedev.
348
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
349
--- ---------- --------- --------- ---------
354
Number of quadrature shells: 300
355
Spatial weights used: Erf1
357
Convergence Information
358
-----------------------
359
Convergence aids based upon iterative change in
360
total energy or number of iterations.
361
Levelshifting, if invoked, occurs when the
362
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
363
DIIS, if invoked, will attempt to extrapolate
364
using up to (NFOCK): 80 stored Fock matrices.
366
Damping( 0%) Levelshifting(0.5) DIIS
367
--------------- ------------------- ---------------
368
dE on: start ASAP start
369
dE off: 2 iters 30 iters 80 iters
372
Screening Tolerance Information
373
-------------------------------
374
Density screening/tol_rho: 1.00D-30
375
AO Gaussian exp screening on grid/accAOfunc: 18
376
CD Gaussian exp screening on grid/accCDfunc: 20
377
XC Gaussian exp screening on grid/accXCfunc: 20
378
Schwarz screening/accCoul: 1.00D-09
381
Superposition of Atomic Density Guess
382
-------------------------------------
384
Sum of atomic energies: -112.94448641
386
Non-variational initial energy
387
------------------------------
389
Total energy = -113.416825
390
1-e energy = -205.865334
391
2-e energy = 66.118733
395
Time after variat. SCF: 0.1
396
Time prior to 1st pass: 0.1
398
Grid_pts file = ./cho_cs_analytic_trans.gridpts.0
399
Record size in doubles = 12289 No. of grid_pts per rec = 3070
400
Max. records in memory = 41 Max. recs in file = 37288
402
Grid integrated density: 14.999997507818
403
Requested integration accuracy: 0.10E-19
405
Memory utilization after 1st SCF pass:
406
Heap Space remaining (MW): 6.05 6045451
407
Stack Space remaining (MW): 52.43 52428313
409
convergence iter energy DeltaE RMS-Dens Diis-err time
410
---------------- ----- ----------------- --------- --------- --------- ------
411
d= 0,ls=0.0,diis 1 -113.8042654515 -1.40D+02 1.54D-02 2.36D-01 1.3
413
Grid integrated density: 14.999998287024
414
Requested integration accuracy: 0.10E-19
415
d= 0,ls=0.0,diis 2 -113.1354405822 6.69D-01 1.32D-02 1.86D+00 2.4
417
Grid integrated density: 14.999997610518
418
Requested integration accuracy: 0.10E-19
419
d= 0,ls=0.0,diis 3 -113.8797278995 -7.44D-01 2.23D-03 2.75D-02 3.5
421
Grid integrated density: 14.999997601040
422
Requested integration accuracy: 0.10E-19
424
d= 0,ls=0.0,diis 4 -113.8874728089 -7.74D-03 1.41D-03 2.84D-03 4.6
426
Grid integrated density: 14.999999997350
427
Requested integration accuracy: 0.10E-19
428
d= 0,ls=0.0,diis 5 -113.8885283961 -1.06D-03 6.99D-04 1.31D-04 5.9
430
Grid integrated density: 14.999999997366
431
Requested integration accuracy: 0.10E-19
432
d= 0,ls=0.0,diis 6 -113.8884285586 9.98D-05 3.32D-04 4.33D-04 7.1
434
Grid integrated density: 14.999999997366
435
Requested integration accuracy: 0.10E-19
436
d= 0,ls=0.0,diis 7 -113.8885652800 -1.37D-04 9.33D-05 7.89D-05 8.4
438
Grid integrated density: 14.999999997360
439
Requested integration accuracy: 0.10E-19
440
d= 0,ls=0.0,diis 8 -113.8885969544 -3.17D-05 1.24D-05 7.78D-07 9.7
442
Grid integrated density: 14.999999997360
443
Requested integration accuracy: 0.10E-19
444
d= 0,ls=0.0,diis 9 -113.8885973261 -3.72D-07 1.21D-06 2.15D-09 10.9
446
Grid integrated density: 14.999999997360
447
Requested integration accuracy: 0.10E-19
448
d= 0,ls=0.0,diis 10 -113.8885973270 -8.24D-10 1.90D-07 2.86D-10 12.2
452
Total DFT energy = -113.888597326957
453
One electron energy = -206.827435040118
454
Coulomb energy = 80.894757284683
455
Exchange-Corr. energy = -14.285695979951
456
Nuclear repulsion energy = 26.329776408429
458
Numeric. integr. density = 14.999999997360
460
Total iterative time = 12.1s
464
DFT Final Alpha Molecular Orbital Analysis
465
------------------------------------------
467
Vector 1 Occ=1.000000D+00 E=-1.883243D+01
468
MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D-02
469
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
470
----- ------------ --------------- ----- ------------ ---------------
471
20 0.552815 2 O s 21 0.464457 2 O s
473
Vector 2 Occ=1.000000D+00 E=-1.000122D+01
474
MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D-02
475
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
476
----- ------------ --------------- ----- ------------ ---------------
477
1 0.564672 1 C s 2 0.457439 1 C s
479
Vector 3 Occ=1.000000D+00 E=-1.023879D+00
480
MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.5D-01
481
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
482
----- ------------ --------------- ----- ------------ ---------------
483
25 0.513670 2 O s 29 0.333274 2 O s
484
6 0.250024 1 C s 21 -0.176310 2 O s
486
Vector 4 Occ=1.000000D+00 E=-5.572991D-01
487
MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00
488
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
489
----- ------------ --------------- ----- ------------ ---------------
490
6 0.402471 1 C s 10 0.271917 1 C s
491
29 -0.273103 2 O s 25 -0.248202 2 O s
494
Vector 5 Occ=1.000000D+00 E=-4.473789D-01
495
MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.1D+00
496
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
497
----- ------------ --------------- ----- ------------ ---------------
498
26 0.289327 2 O px 29 0.273217 2 O s
499
22 0.209441 2 O px 30 0.209686 2 O px
500
25 0.194864 2 O s 7 -0.164677 1 C px
501
27 0.163251 2 O py 8 0.158686 1 C py
503
Vector 6 Occ=1.000000D+00 E=-3.969891D-01
504
MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 8.9D-01
505
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
506
----- ------------ --------------- ----- ------------ ---------------
507
28 0.365196 2 O pz 32 0.295264 2 O pz
508
24 0.250630 2 O pz 9 0.239733 1 C pz
509
13 0.162267 1 C pz 5 0.158312 1 C pz
511
Vector 7 Occ=1.000000D+00 E=-3.858288D-01
512
MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.1D+00
513
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
514
----- ------------ --------------- ----- ------------ ---------------
515
27 0.304097 2 O py 31 0.245680 2 O py
516
23 0.210131 2 O py 10 -0.191604 1 C s
517
7 0.184700 1 C px 26 -0.168818 2 O px
520
Vector 8 Occ=1.000000D+00 E=-1.783032D-01
521
MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00
522
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
523
----- ------------ --------------- ----- ------------ ---------------
524
10 0.526927 1 C s 31 0.339877 2 O py
525
27 0.285461 2 O py 40 -0.285543 3 H s
526
8 -0.254489 1 C py 12 -0.226354 1 C py
527
41 -0.225534 3 H s 23 0.203926 2 O py
528
6 0.189543 1 C s 4 -0.166122 1 C py
530
Vector 9 Occ=0.000000D+00 E=-9.308688D-02
531
MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.4D+00
532
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
533
----- ------------ --------------- ----- ------------ ---------------
534
13 0.538130 1 C pz 32 -0.422255 2 O pz
535
9 0.388907 1 C pz 28 -0.284672 2 O pz
536
5 0.242996 1 C pz 24 -0.207608 2 O pz
538
Vector 10 Occ=0.000000D+00 E= 4.482307D-02
539
MO Center= 9.2D+00, 2.1D+01, 3.0D+01, r^2= 2.7D+00
540
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
541
----- ------------ --------------- ----- ------------ ---------------
542
41 1.835987 3 H s 10 -1.207904 1 C s
543
12 -0.669371 1 C py 11 0.289309 1 C px
544
8 -0.205360 1 C py 31 0.203204 2 O py
545
6 -0.193496 1 C s 4 -0.152600 1 C py
547
Vector 11 Occ=0.000000D+00 E= 1.650603D-01
548
MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D+00
549
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
550
----- ------------ --------------- ----- ------------ ---------------
551
29 -1.815169 2 O s 10 1.668670 1 C s
552
11 1.633150 1 C px 30 0.652961 2 O px
553
41 0.232121 3 H s 25 -0.217786 2 O s
556
Vector 12 Occ=0.000000D+00 E= 3.117559D-01
557
MO Center= 9.5D+00, 2.0D+01, 3.0D+01, r^2= 2.1D+00
558
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
559
----- ------------ --------------- ----- ------------ ---------------
560
40 1.613925 3 H s 11 0.754104 1 C px
561
41 -0.616360 3 H s 10 -0.604760 1 C s
562
12 -0.552467 1 C py 8 -0.444588 1 C py
563
29 -0.273627 2 O s 31 0.221587 2 O py
566
Vector 13 Occ=0.000000D+00 E= 3.498280D-01
567
MO Center= 9.9D+00, 1.9D+01, 3.0D+01, r^2= 2.2D+00
568
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
569
----- ------------ --------------- ----- ------------ ---------------
570
12 1.369254 1 C py 8 -0.617985 1 C py
571
40 -0.540237 3 H s 6 0.508684 1 C s
572
10 -0.468816 1 C s 7 -0.250547 1 C px
573
4 -0.175794 1 C py 31 -0.158038 2 O py
576
Vector 14 Occ=0.000000D+00 E= 3.531787D-01
577
MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.5D+00
578
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
579
----- ------------ --------------- ----- ------------ ---------------
580
13 1.214313 1 C pz 9 -0.841656 1 C pz
583
Vector 15 Occ=0.000000D+00 E= 5.145155D-01
584
MO Center= 9.5D+00, 2.1D+01, 3.0D+01, r^2= 2.6D+00
585
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
586
----- ------------ --------------- ----- ------------ ---------------
587
10 3.215355 1 C s 41 -1.984078 3 H s
588
12 1.354438 1 C py 6 -1.328334 1 C s
589
11 -0.755068 1 C px 8 -0.404801 1 C py
590
7 0.249425 1 C px 19 -0.222762 1 C dzz
591
17 -0.214149 1 C dyy 29 -0.202979 2 O s
593
Vector 16 Occ=0.000000D+00 E= 5.572129D-01
594
MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D+00
595
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
596
----- ------------ --------------- ----- ------------ ---------------
597
7 1.008838 1 C px 30 0.942914 2 O px
598
11 -0.759174 1 C px 6 0.742429 1 C s
599
41 -0.382066 3 H s 3 0.315712 1 C px
600
10 0.271462 1 C s 29 -0.256531 2 O s
601
12 0.237795 1 C py 25 -0.228092 2 O s
603
Vector 17 Occ=0.000000D+00 E= 6.667054D-01
604
MO Center= 1.2D+01, 2.0D+01, 3.0D+01, r^2= 1.4D+00
605
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
606
----- ------------ --------------- ----- ------------ ---------------
607
30 1.539913 2 O px 10 0.736668 1 C s
608
29 -0.682564 2 O s 26 -0.628202 2 O px
609
11 0.400000 1 C px 14 0.319460 1 C dxx
610
6 0.313081 1 C s 22 -0.256286 2 O px
613
Vector 18 Occ=0.000000D+00 E= 7.540513D-01
614
MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.7D+00
615
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
616
----- ------------ --------------- ----- ------------ ---------------
617
32 1.387536 2 O pz 28 -0.782611 2 O pz
618
13 -0.535502 1 C pz 24 -0.257117 2 O pz
621
DFT Final Beta Molecular Orbital Analysis
622
-----------------------------------------
624
Vector 1 Occ=1.000000D+00 E=-1.882493D+01
625
MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D-02
626
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
627
----- ------------ --------------- ----- ------------ ---------------
628
20 0.553028 2 O s 21 0.464527 2 O s
630
Vector 2 Occ=1.000000D+00 E=-9.993054D+00
631
MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D-02
632
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
633
----- ------------ --------------- ----- ------------ ---------------
634
1 0.564891 1 C s 2 0.457707 1 C s
636
Vector 3 Occ=1.000000D+00 E=-1.011664D+00
637
MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.5D-01
638
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
639
----- ------------ --------------- ----- ------------ ---------------
640
25 0.504624 2 O s 29 0.332471 2 O s
641
6 0.247985 1 C s 21 -0.174449 2 O s
643
Vector 4 Occ=1.000000D+00 E=-5.372636D-01
644
MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00
645
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
646
----- ------------ --------------- ----- ------------ ---------------
647
6 0.389745 1 C s 29 -0.282374 2 O s
648
10 0.270496 1 C s 25 -0.251977 2 O s
651
Vector 5 Occ=1.000000D+00 E=-4.300203D-01
652
MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.2D+00
653
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
654
----- ------------ --------------- ----- ------------ ---------------
655
26 0.305877 2 O px 29 0.279425 2 O s
656
30 0.231154 2 O px 22 0.223423 2 O px
657
25 0.197786 2 O s 7 -0.195552 1 C px
659
Vector 6 Occ=1.000000D+00 E=-3.893456D-01
660
MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 8.8D-01
661
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
662
----- ------------ --------------- ----- ------------ ---------------
663
28 0.366685 2 O pz 32 0.303617 2 O pz
664
24 0.252471 2 O pz 9 0.230933 1 C pz
665
13 0.158024 1 C pz 5 0.153887 1 C pz
667
Vector 7 Occ=1.000000D+00 E=-3.502356D-01
668
MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.1D+00
669
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
670
----- ------------ --------------- ----- ------------ ---------------
671
27 0.330129 2 O py 31 0.291852 2 O py
672
23 0.230468 2 O py 10 -0.193794 1 C s
675
Vector 8 Occ=0.000000D+00 E=-1.171438D-01
676
MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00
677
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
678
----- ------------ --------------- ----- ------------ ---------------
679
10 0.617380 1 C s 31 0.335193 2 O py
680
40 -0.290492 3 H s 27 0.261902 2 O py
681
41 -0.258962 3 H s 12 -0.248505 1 C py
682
8 -0.238970 1 C py 23 0.186088 2 O py
683
6 0.185009 1 C s 11 -0.170846 1 C px
685
Vector 9 Occ=0.000000D+00 E=-7.664280D-02
686
MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.4D+00
687
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
688
----- ------------ --------------- ----- ------------ ---------------
689
13 0.551173 1 C pz 32 -0.421152 2 O pz
690
9 0.385247 1 C pz 28 -0.280472 2 O pz
691
5 0.244290 1 C pz 24 -0.204173 2 O pz
693
Vector 10 Occ=0.000000D+00 E= 6.156379D-02
694
MO Center= 9.2D+00, 2.1D+01, 3.0D+01, r^2= 2.7D+00
695
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
696
----- ------------ --------------- ----- ------------ ---------------
697
41 1.858784 3 H s 10 -1.178282 1 C s
698
12 -0.650574 1 C py 11 0.263375 1 C px
699
31 0.200528 2 O py 6 -0.194172 1 C s
702
Vector 11 Occ=0.000000D+00 E= 1.739772D-01
703
MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D+00
704
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
705
----- ------------ --------------- ----- ------------ ---------------
706
29 -1.817296 2 O s 10 1.700102 1 C s
707
11 1.631058 1 C px 30 0.647071 2 O px
708
40 -0.230517 3 H s 41 0.230145 3 H s
711
Vector 12 Occ=0.000000D+00 E= 3.394000D-01
712
MO Center= 9.6D+00, 2.0D+01, 3.0D+01, r^2= 2.3D+00
713
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
714
----- ------------ --------------- ----- ------------ ---------------
715
40 1.711467 3 H s 12 -0.877020 1 C py
716
11 0.815677 1 C px 10 -0.586718 1 C s
717
41 -0.485414 3 H s 29 -0.321926 2 O s
718
8 -0.315006 1 C py 31 0.269378 2 O py
721
Vector 13 Occ=0.000000D+00 E= 3.643079D-01
722
MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.4D+00
723
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
724
----- ------------ --------------- ----- ------------ ---------------
725
13 1.205801 1 C pz 9 -0.845879 1 C pz
728
Vector 14 Occ=0.000000D+00 E= 3.877820D-01
729
MO Center= 9.9D+00, 1.9D+01, 3.0D+01, r^2= 2.0D+00
730
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
731
----- ------------ --------------- ----- ------------ ---------------
732
12 1.288140 1 C py 8 -0.731030 1 C py
733
6 0.466596 1 C s 10 -0.370252 1 C s
734
41 -0.243021 3 H s 40 -0.223246 3 H s
735
4 -0.211922 1 C py 7 -0.204660 1 C px
737
Vector 15 Occ=0.000000D+00 E= 5.279428D-01
738
MO Center= 9.5D+00, 2.1D+01, 3.0D+01, r^2= 2.6D+00
739
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
740
----- ------------ --------------- ----- ------------ ---------------
741
10 3.197897 1 C s 41 -1.969220 3 H s
742
6 -1.398758 1 C s 12 1.267176 1 C py
743
11 -0.721765 1 C px 8 -0.366421 1 C py
744
19 -0.240955 1 C dzz 17 -0.226472 1 C dyy
745
7 0.213207 1 C px 14 -0.206031 1 C dxx
747
Vector 16 Occ=0.000000D+00 E= 5.695644D-01
748
MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00
749
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
750
----- ------------ --------------- ----- ------------ ---------------
751
7 1.044861 1 C px 30 1.035002 2 O px
752
11 -0.730977 1 C px 6 0.678170 1 C s
753
10 0.494109 1 C s 41 -0.481253 3 H s
754
29 -0.360736 2 O s 3 0.315418 1 C px
755
12 0.255718 1 C py 25 -0.232196 2 O s
757
Vector 17 Occ=0.000000D+00 E= 6.748660D-01
758
MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D+00
759
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
760
----- ------------ --------------- ----- ------------ ---------------
761
30 1.499780 2 O px 10 0.754838 1 C s
762
29 -0.674935 2 O s 26 -0.642578 2 O px
763
11 0.411672 1 C px 14 0.313489 1 C dxx
764
6 0.273801 1 C s 22 -0.263809 2 O px
767
Vector 18 Occ=0.000000D+00 E= 7.584865D-01
768
MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.7D+00
769
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
770
----- ------------ --------------- ----- ------------ ---------------
771
32 1.389780 2 O pz 28 -0.784551 2 O pz
772
13 -0.549110 1 C pz 24 -0.257334 2 O pz
775
alpha - beta orbital overlaps
776
-----------------------------
779
alpha 1 2 3 4 5 6 7 8 9 10
780
beta 1 2 3 4 5 6 7 8 9 10
781
overlap 1.000 1.000 1.000 0.998 0.989 1.000 0.985 0.997 1.000 0.999
784
alpha 11 12 13 14 15 16 17 18 19 20
785
beta 11 12 14 13 15 16 17 18 19 20
786
overlap 1.000 0.979 0.977 1.000 0.997 0.997 0.999 1.000 1.000 0.998
789
alpha 21 22 23 24 25 26 27 28 29 30
790
beta 21 22 23 24 25 26 27 28 29 30
791
overlap 0.970 0.970 0.998 0.999 0.999 1.000 1.000 1.000 0.999 1.000
794
alpha 31 32 33 34 35 36 37 38 39 40
795
beta 31 32 33 34 35 36 37 38 39 40
796
overlap 0.999 0.999 1.000 1.000 1.000 0.998 0.998 1.000 1.000 1.000
801
overlap 1.000 1.000 1.000 1.000
803
--------------------------
804
Expectation value of S2:
805
--------------------------
806
<S2> = 0.7518 (Exact = 0.7500)
811
x = 20.08907383 y = 37.85650088 z = 56.69177966
813
moments of inertia (a.u.)
815
3.094935031741 4.287705521905 0.000000000000
816
4.287705521905 40.226747247856 0.000000000000
817
0.000000000000 0.000000000000 43.321682279597
819
Multipole analysis of the density
820
---------------------------------
822
L x y z total alpha beta nuclear
823
- - - - ----- ----- ---- -------
824
0 0 0 0 0.000000 -8.000000 -7.000000 15.000000
826
1 1 0 0 -0.451198 -159.812528 -140.794162 300.155492
827
1 0 1 0 0.372690 -303.026383 -265.302388 568.701461
828
1 0 0 1 0.000000 -453.534237 -396.842458 850.376695
830
2 2 0 0 -26.653124 -3209.963892 -2845.756124 6029.066893
831
2 1 1 0 -10.436399 -6051.802519 -5334.444327 11375.810447
832
2 1 0 1 -25.579194 -9060.056605 -7981.871632 17016.349043
833
2 0 2 0 19.824813 -11484.923737 -10059.644260 21564.392809
834
2 0 1 1 21.128455 -17179.104957 -15040.464505 32240.697916
835
2 0 0 2 -8.055270 -25716.026328 -22501.397153 48209.368211
838
switch_nmrcs_analysis= F
840
-----------------------------------------
841
Chemical Shielding Tensors (GIAO, in ppm)
842
-----------------------------------------
844
(j,k)( 1)=( 0.00000000, 0.00000000)
845
(j,k)( 2)=( 0.00000000, 0.00000000)
846
(j,k)( 3)=( 0.00000000, 0.00000000)
847
(j,k)( 4)=( 0.00000000, 0.00000000)
848
(j,k)( 5)=( 0.00000000, 0.00000000)
849
(j,k)( 6)=( 0.00000000, 0.00000000)
850
(j,k)( 7)=( 0.00000000, 0.00000000)
851
(j,k)( 8)=( 0.00000000, 0.00000000)
852
(j,k)( 9)=( 0.00000000, 0.00000000)
853
(j,k)( 10)=( 0.00000000, 0.00000000)
854
(j,k)( 11)=( 0.00000000, 0.00000000)
855
(j,k)( 12)=( 0.00000000, 0.00000000)
857
int_init: setting std/high accuracies to 1.0D-32 1.0D-64
858
int_init: cando_txs set to always be F
860
In hnd_giaox_zora:: atomnr( 1)= 1
861
In hnd_giaox_zora:: atomnr( 2)= 2
862
In hnd_giaox_zora:: atomnr( 3)= 3
864
Read ZORA NMR data from ./cho_cs_analytic_trans.zora_nmrcs
866
dft_zoraNMR_read: failed to open./cho_cs_analytic_trans.zora_nmrcs
867
Grid integrated density: 14.999999997360
868
Requested integration accuracy: 0.10E-19
869
COMPUTE cphf shield data ...
875
int_init: setting std/high accuracies to 1.0D-32 1.0D-64
876
int_init: cando_txs set to always be F
883
level shift = 0.00D+00
887
Grid integrated density: 14.999999997360
888
Requested integration accuracy: 0.10E-19
889
SCF residual: 3.676407285373868E-006
892
Iterative solution of linear equations
901
iter nsub residual time
902
---- ------ -------- ---------
906
Wrote ZORA CPHF data to ./cho_cs_analytic_trans.zora_shieldcphf
909
int_init: setting std/high accuracies to 1.0D-32 1.0D-64
910
int_init: cando_txs set to always be F
911
Calc. par tensor-> nonrel
912
Fukui(ix1,iy1,iatom)( 1, 1, 1)= 0.00000011
913
Fukui(ix1,iy1,iatom)( 2, 1, 1)= 0.00000002
914
Fukui(ix1,iy1,iatom)( 3, 1, 1)= -0.00000005
915
Fukui(ix1,iy1,iatom)( 1, 2, 1)= 0.00000008
916
Fukui(ix1,iy1,iatom)( 2, 2, 1)= 0.00000026
917
Fukui(ix1,iy1,iatom)( 3, 2, 1)= -0.00000020
918
Fukui(ix1,iy1,iatom)( 1, 3, 1)= -39.78992099
919
Fukui(ix1,iy1,iatom)( 2, 3, 1)= -51.44449930
920
Fukui(ix1,iy1,iatom)( 3, 3, 1)= 46.73127362
921
Fukui(ix1,iy1,iatom)( 1, 1, 2)= 0.00000000
922
Fukui(ix1,iy1,iatom)( 2, 1, 2)= -0.00000010
923
Fukui(ix1,iy1,iatom)( 3, 1, 2)= 0.00000007
924
Fukui(ix1,iy1,iatom)( 1, 2, 2)= -0.00000001
925
Fukui(ix1,iy1,iatom)( 2, 2, 2)= -0.00000002
926
Fukui(ix1,iy1,iatom)( 3, 2, 2)= 0.00000002
927
Fukui(ix1,iy1,iatom)( 1, 3, 2)= 28.36700785
928
Fukui(ix1,iy1,iatom)( 2, 3, 2)= 27.56746152
929
Fukui(ix1,iy1,iatom)( 3, 3, 2)= -29.13482789
930
Fukui(ix1,iy1,iatom)( 1, 1, 3)= 0.00000001
931
Fukui(ix1,iy1,iatom)( 2, 1, 3)= 0.00000001
932
Fukui(ix1,iy1,iatom)( 3, 1, 3)= -0.00000001
933
Fukui(ix1,iy1,iatom)( 1, 2, 3)= 0.00000001
934
Fukui(ix1,iy1,iatom)( 2, 2, 3)= 0.00000002
935
Fukui(ix1,iy1,iatom)( 3, 2, 3)= -0.00000002
936
Fukui(ix1,iy1,iatom)( 1, 3, 3)= 5.14422310
937
Fukui(ix1,iy1,iatom)( 2, 3, 3)= 41.36489843
938
Fukui(ix1,iy1,iatom)( 3, 3, 3)= -29.26526637
939
NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,1)=( 214.367960 0.000000 9.645926 -374.768622 -365.122696 -150.754736 )
940
NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,1)=( -2.313639 0.000000 3.720694 113.520935 117.241629 114.927990 )
941
NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,1)=( 0.000000 -39.789921 412.210644 -372.420313 0.000410 0.000410 )
942
NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,1)=( -2.313639 0.000000 3.695991 58.566509 62.262500 59.948861 )
943
NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,1)=( 202.096321 0.000000 13.697145 -309.947648 -296.250503 -94.154182 )
944
NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,1)=( 0.000000 -51.444499 383.836597 -332.390699 0.001399 0.001399 )
945
NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,1)=( 0.000000 0.000000 0.000000 -0.000002 -0.000002 -0.000002 )
946
NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,1)=( 0.000000 0.000000 0.000001 -0.000006 -0.000005 -0.000005 )
947
NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,1)=( 199.624406 46.731274 -352.406221 126.655698 -179.019250 20.605156 )
948
NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,2)=( 324.404684 0.000000 -30.721430 -908.807050 -939.528480 -615.123796 )
949
NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,2)=( -0.133588 0.000000 -14.556708 125.976925 111.420216 111.286628 )
950
NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,2)=( 0.000000 28.367008 133.284006 -161.650426 0.000588 0.000588 )
951
NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,2)=( -0.133588 0.000000 -18.295034 -6.131357 -24.426391 -24.559980 )
952
NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,2)=( 306.148668 0.000000 23.449322 -651.247027 -627.797705 -321.649036 )
953
NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,2)=( 0.000000 27.567462 -207.019498 179.445677 -0.006360 -0.006360 )
954
NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,2)=( 0.000000 0.000000 -0.000001 0.000005 0.000004 0.000004 )
955
NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,2)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
956
NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,2)=( 308.557461 -29.134828 157.058935 -433.638779 -305.714672 2.842789 )
957
NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,1,3)=( 19.476584 0.000000 -0.024080 -13.944270 -13.968350 5.508235 )
958
NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,2,3)=( -6.199669 0.000000 -0.079784 12.657500 12.577716 6.378047 )
959
NW:(dia,gauge,OO,OV,Totpar,dia+par)(1,3,3)=( 0.000000 5.144223 -16.136575 10.992407 0.000055 0.000055 )
960
NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,1,3)=( -6.199669 0.000000 -0.519482 9.022947 8.503464 2.303796 )
961
NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,2,3)=( 21.515213 0.000000 0.396964 -9.504870 -9.107905 12.407308 )
962
NW:(dia,gauge,OO,OV,Totpar,dia+par)(2,3,3)=( 0.000000 41.364898 83.291417 -124.656153 0.000162 0.000162 )
963
NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,1,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
964
NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,2,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
965
NW:(dia,gauge,OO,OV,Totpar,dia+par)(3,3,3)=( 13.863425 -29.265266 -50.814209 80.774541 0.695066 14.558491 )
968
214.3680 -2.3136 0.0000
969
-2.3136 202.0963 0.0000
970
0.0000 0.0000 199.6244
973
-365.1227 89.7521 0.0002
974
89.7521 -296.2505 0.0007
975
0.0002 0.0007 -179.0193
977
Total Shielding Tensor
978
-150.7547 87.4384 0.0002
979
87.4384 -94.1542 0.0007
980
0.0002 0.0007 20.6052
983
anisotropy = -209.3861
985
Principal Components and Axis System
987
-214.3587 -30.5502 20.6052
989
1 0.8087 0.5882 0.0000
990
2 -0.5882 0.8087 0.0000
991
3 0.0000 0.0000 1.0000
997
324.4047 -0.1336 0.0000
998
-0.1336 306.1487 0.0000
999
0.0000 0.0000 308.5575
1002
-939.5285 43.4969 0.0003
1003
43.4969 -627.7977 -0.0032
1004
0.0003 -0.0032 -305.7147
1006
Total Shielding Tensor
1007
-615.1238 43.3633 0.0003
1008
43.3633 -321.6490 -0.0032
1009
0.0003 -0.0032 2.8428
1011
isotropic = -311.3100
1012
anisotropy = -465.1305
1014
Principal Components and Axis System
1016
-621.3970 -315.3758 2.8428
1018
1 0.9897 0.1432 0.0000
1019
2 -0.1432 0.9897 0.0000
1020
3 0.0000 0.0000 1.0000
1026
19.4766 -6.1997 0.0000
1027
-6.1997 21.5152 0.0000
1028
0.0000 0.0000 13.8634
1031
-13.9683 10.5406 0.0000
1032
10.5406 -9.1079 0.0001
1033
0.0000 0.0001 0.6951
1035
Total Shielding Tensor
1036
5.5082 4.3409 0.0000
1037
4.3409 12.4073 0.0001
1038
0.0000 0.0001 14.5585
1043
Principal Components and Axis System
1045
14.5585 14.5024 3.4131
1047
1 0.0007 0.4347 0.9006
1048
2 0.0014 0.9006 -0.4347
1049
3 1.0000 -0.0015 0.0000
1054
Task times cpu: 26.1s wall: 28.0s
1061
Summary of allocated global arrays
1062
-----------------------------------
1063
No active global arrays
1067
GA Statistics for process 0
1068
------------------------------
1070
create destroy get put acc scatter gather read&inc
1071
calls: 1321 1321 2.56e+05 3238 9772 284 0 0
1072
number of processes/call 1.22e+00 2.50e+00 1.65e+00 2.03e+00 0.00e+00
1073
bytes total: 8.22e+07 6.13e+06 2.12e+07 6.93e+05 0.00e+00 0.00e+00
1074
bytes remote: 5.28e+07 1.16e+06 1.09e+07 -3.40e+05 0.00e+00 0.00e+00
1075
Max memory consumed for GA by this process: 3962336 bytes
1077
MA_summarize_allocated_blocks: starting scan ...
1078
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
1079
MA usage statistics:
1081
allocation statistics:
1084
current number of blocks 0 0
1085
maximum number of blocks 22 47
1086
current total bytes 0 0
1087
maximum total bytes 4064144 22512512
1088
maximum total K-bytes 4065 22513
1089
maximum total M-bytes 5 23
1094
Please cite the following reference when publishing
1095
results obtained with NWChem:
1097
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
1098
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
1099
E. Apra, T.L. Windus, W.A. de Jong
1100
"NWChem: a comprehensive and scalable open-source
1101
solution for large scale molecular simulations"
1102
Comput. Phys. Commun. 181, 1477 (2010)
1103
doi:10.1016/j.cpc.2010.04.018
1105
AUTHORS & CONTRIBUTORS
1106
----------------------
1107
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
1108
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
1109
J. Hammond, J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata,
1110
J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison,
1111
M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
1112
B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
1113
T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
1114
G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols,
1115
K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski,
1116
T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening,
1117
M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi,
1118
R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu,
1119
L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor,
1120
G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
1122
Total times cpu: 26.2s wall: 29.1s